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Sample records for simulated electronic structures

  1. Lattice Boltzmann Model for Electronic Structure Simulations

    NASA Astrophysics Data System (ADS)

    Mendoza, M.; Herrmann, H. J.; Succi, S.

    2015-09-01

    Recently, a new connection between density functional theory and kinetic theory has been proposed. In particular, it was shown that the Kohn-Sham (KS) equations can be reformulated as a macroscopic limit of the steady-state solution of a suitable single-particle kinetic equation. By using a discrete version of this new formalism, the exchange and correlation energies of simple atoms and the geometrical configuration of the methane molecule were calculated accurately. Here, we discuss the main ideas behind the lattice kinetic approach to electronic structure computations, offer some considerations for prospective extensions, and also show additional numerical results, namely the geometrical configuration of the water molecule.

  2. The CECAM Electronic Structure Library: community-driven development of software libraries for electronic structure simulations

    NASA Astrophysics Data System (ADS)

    Oliveira, Micael

    The CECAM Electronic Structure Library (ESL) is a community-driven effort to segregate shared pieces of software as libraries that could be contributed and used by the community. Besides allowing to share the burden of developing and maintaining complex pieces of software, these can also become a target for re-coding by software engineers as hardware evolves, ensuring that electronic structure codes remain at the forefront of HPC trends. In a series of workshops hosted at the CECAM HQ in Lausanne, the tools and infrastructure for the project were prepared, and the first contributions were included and made available online (http://esl.cecam.org). In this talk I will present the different aspects and aims of the ESL and how these can be useful for the electronic structure community.

  3. Modeling and simulation of electronic structure, material interface and random doping in nano electronic devices.

    PubMed

    Chen, Duan; Wei, Guo-Wei

    2010-06-20

    The miniaturization of nano-scale electronic devices, such as metal oxide semiconductor field effect transistors (MOSFETs), has given rise to a pressing demand in the new theoretical understanding and practical tactic for dealing with quantum mechanical effects in integrated circuits. Modeling and simulation of this class of problems have emerged as an important topic in applied and computational mathematics. This work presents mathematical models and computational algorithms for the simulation of nano-scale MOSFETs. We introduce a unified two-scale energy functional to describe the electrons and the continuum electrostatic potential of the nano-electronic device. This framework enables us to put microscopic and macroscopic descriptions in an equal footing at nano scale. By optimization of the energy functional, we derive consistently-coupled Poisson-Kohn-Sham equations. Additionally, layered structures are crucial to the electrostatic and transport properties of nano transistors. A material interface model is proposed for more accurate description of the electrostatics governed by the Poisson equation. Finally, a new individual dopant model that utilizes the Dirac delta function is proposed to understand the random doping effect in nano electronic devices. Two mathematical algorithms, the matched interface and boundary (MIB) method and the Dirichlet-to-Neumann mapping (DNM) technique, are introduced to improve the computational efficiency of nano-device simulations. Electronic structures are computed via subband decomposition and the transport properties, such as the I-V curves and electron density, are evaluated via the non-equilibrium Green's functions (NEGF) formalism. Two distinct device configurations, a double-gate MOSFET and a four-gate MOSFET, are considered in our three-dimensional numerical simulations. For these devices, the current fluctuation and voltage threshold lowering effect induced by the discrete dopant model are explored. Numerical convergence

  4. Modeling and simulation of electronic structure, material interface and random doping in nano electronic devices

    PubMed Central

    Chen, Duan; Wei, Guo-Wei

    2010-01-01

    The miniaturization of nano-scale electronic devices, such as metal oxide semiconductor field effect transistors (MOSFETs), has given rise to a pressing demand in the new theoretical understanding and practical tactic for dealing with quantum mechanical effects in integrated circuits. Modeling and simulation of this class of problems have emerged as an important topic in applied and computational mathematics. This work presents mathematical models and computational algorithms for the simulation of nano-scale MOSFETs. We introduce a unified two-scale energy functional to describe the electrons and the continuum electrostatic potential of the nano-electronic device. This framework enables us to put microscopic and macroscopic descriptions in an equal footing at nano scale. By optimization of the energy functional, we derive consistently-coupled Poisson-Kohn-Sham equations. Additionally, layered structures are crucial to the electrostatic and transport properties of nano transistors. A material interface model is proposed for more accurate description of the electrostatics governed by the Poisson equation. Finally, a new individual dopant model that utilizes the Dirac delta function is proposed to understand the random doping effect in nano electronic devices. Two mathematical algorithms, the matched interface and boundary (MIB) method and the Dirichlet-to-Neumann mapping (DNM) technique, are introduced to improve the computational efficiency of nano-device simulations. Electronic structures are computed via subband decomposition and the transport properties, such as the I-V curves and electron density, are evaluated via the non-equilibrium Green's functions (NEGF) formalism. Two distinct device configurations, a double-gate MOSFET and a four-gate MOSFET, are considered in our three-dimensional numerical simulations. For these devices, the current fluctuation and voltage threshold lowering effect induced by the discrete dopant model are explored. Numerical convergence

  5. Refractory metals in molten salts: Theory and simulation of geometry, electronic structure, and electron transport

    NASA Astrophysics Data System (ADS)

    Koslowski, Thorsten

    2000-12-01

    In this work, we present a theoretical and numerical study of the microscopic and electronic structure of solutions of refractory metal halides in alkali halide melts, [NbCl5]x[KCl]1-x and [TaCl5]x[KCl]1-x with 0⩽x⩽0.5. The geometry of the melts is described by ensembles of charged hard spheres, the electronic structure is modeled by a tight-binding Hamiltonian, which is extended by a reaction field to describe the diabatic energy profile of the electronic self-exchange in many-orbital mixed-valence systems. Despite its simplicity, the model leads to the formation of distorted octahedral [NbCl6]- and [TaCl6]- clusters, as evident both from the inspection of the simulation geometries and from the analysis of the partial pair distribution functions. Even in the presence of the strong potential energy fluctuations characteristic of ionic liquids, the octahedral structure is manifest in the density of states in a t2g-eg splitting of the conduction band. The Hamiltonian that describes mixed-valence systems is solved self-consistently. Using an attractive Hubbard parameter of 1.5 eV, we show that the numerical results can be interpreted by Marcus' theory of outer-sphere electron transfer reactions with a reorganization energy of 2.2 eV, an electronic coupling parameter of 0.12 eV, and an activation energy of 0.42 eV. Both anion-d metal cation and intervalence charge transfer excitations contribute to the optical absorption spectrum, the latter leads to a pronounced polaron absorption peak. These findings are compared to recent experimental results.

  6. Atomistic simulations of divacancy defects in armchair graphene nanoribbons: Stability, electronic structure, and electron transport properties

    NASA Astrophysics Data System (ADS)

    Zhao, Jun; Zeng, Hui; Wei, Jianwei; Li, Biao; Xu, Dahai

    2014-01-01

    Using the first principles calculations associated with nonequilibrium Green's function, we have studied the electronic structures and quantum transport properties of defective armchair graphene nanoribbon (AGNR) in the presence of divacancy defects. The triple pentagon-triple heptagon (555-777) defect in the defective AGNR is energetically more favorable than the pentagon-octagon-pentagon (5-8-5) defect. Our calculated results reveal that both 5-8-5-like defect and 555-777-like defect in AGNR could improve the electron transport. It is anticipated that defective AGNRs can exhibit large range variations in transport behaviors, which are strongly dependent on the distributions of the divacancy defect.

  7. Simulation and modeling of the electronic structure of GaAs damage clusters

    NASA Astrophysics Data System (ADS)

    Moussa, Jonathan E.; Foiles, Stephen M.; Schultz, Peter A.

    2013-03-01

    In an effort to build a stronger microscopic foundation for radiation damage models in gallium arsenide (GaAs), the electronic properties of radiation-induced damage clusters are studied with atomistic simulations. Molecular dynamics simulations are used to access the time and length scales required for direct simulation of a collision cascade, and density functional theory simulations are used to calculate the electronic properties of isolated damaged clusters that are extracted from these cascades. To study the physical properties of clusters, we analyze the statistics of a randomly generated ensemble of damage clusters because no single cluster adequately represents this class of defects. The electronic properties of damage clusters are accurately described by a classical model of the electrical charging of a semiconducting sphere embedded in a uniform dielectric. The effective band gap of the cluster depends on the degree of internal structural damage, and the gap closes to form a metal in the high-damage limit. We estimate the Fermi level of this metallic state, which corresponds to high-energy amorphous GaAs, to be 0.46±0.07 eV above the valence band edge of crystalline GaAs.

  8. Photoisomerization mechanism of 4-methylpyridine explored by electronic structure calculations and nonadiabatic dynamics simulations

    SciTech Connect

    Cao Jun; Fang Weihai; Fang Qiu

    2011-01-28

    In the present paper, different electronic structure methods have been used to determine stationary and intersection structures on the ground (S{sub 0}) and {sup 1}{pi}{pi}* (S{sub 2}) states of 4-methylpyridine, which is followed by adiabatic and nonadiabatic dynamics simulations to explore the mechanistic photoisomerization of 4-methylpyridine. Photoisomerization starts from the S{sub 2}({sup 1}{pi}{pi}*) state and overcomes a small barrier, leading to formation of the prefulvene isomer in the S{sub 0} state via a S{sub 2}/S{sub 0} conical intersection. The ultrafast S{sub 2}{yields} S{sub 0} nonradiative decay and low quantum yield for the photoisomerization reaction were well reproduced by the combined electronic structure calculation and dynamics simulation. The prefulvene isomer was assigned as a long-lived intermediate and suggested to isomerize to 4-methylpyridine directly in the previous study, which is not supported by the present calculation. The nonadiabatic dynamics simulation and electronic structure calculation reveal that the prefulvene isomer is a short-lived intermediate and isomerizes to benzvalene form very easily. The benzvalene form was predicted as the stable isomer in the present study and is probably the long-lived intermediate observed experimentally. A consecutive light and thermal isomerization cycle via Dewar isomer was determined and this cycle mechanism is different from that reported in the previous study. It should be pointed out that formation of Dewar isomer from the S{sub 2}({sup 1}{pi}{pi}*) state is not in competition with the isomerization to the prefulvene form. The Dewar structure observed experimentally may originate from other excited states.

  9. DFT simulation, quantum chemical electronic structure, spectroscopic and structure-activity investigations of 2-benzothiazole acetonitrile.

    PubMed

    Arjunan, V; Thillai Govindaraja, S; Jose, Sujin P; Mohan, S

    2014-07-15

    The Fourier transform infrared and FT-Raman spectra of 2-benzothiazole acetonitrile (BTAN) have been recorded in the range 4000-450 and 4000-100 cm(-1) respectively. The conformational analysis of the compound has been carried out to obtain the stable geometry of the compound. The complete vibrational assignment and analysis of the fundamental modes of the compound are carried out using the experimental FTIR and FT-Raman data and quantum chemical studies. The experimental vibrational frequencies are compared with the wavenumbers derived theoretically by B3LYP gradient calculations employing the standard 6-31G(**), high level 6-311++G(**) and cc-pVTZ basis sets. The structural parameters, thermodynamic properties and vibrational frequencies of the normal modes obtained from the B3LYP methods are in good agreement with the experimental data. The (1)H (400 MHz; CDCl3) and (13)C (100 MHz;CDCl3) nuclear magnetic resonance (NMR) spectra are also recorded. The electronic properties, the energies of the highest occupied and lowest unoccupied molecular orbitals are measured by DFT approach. The kinetic stability of the molecule has been determined from the frontier molecular orbital energy gap. The charges of the atoms and the structure-chemical reactivity relations of the compound are determined by its chemical potential, global hardness, global softness, electronegativity, electrophilicity and local reactivity descriptors by conceptual DFT methods. The non-linear optical properties of the compound have been discussed by measuring the polarisability and hyperpolarisability tensors. PMID:24662754

  10. The Structure of Grain Boundaries in Strontium Titanate: Theory, Simulation, and Electron Microscopy

    NASA Astrophysics Data System (ADS)

    von Alfthan, Sebastian; Benedek, Nicole A.; Chen, Lin; Chua, Alvin; Cockayne, David; Dudeck, Karleen J.; Elsässer, Christian; Finnis, Michael W.; Koch, Christoph T.; Rahmati, Behnaz; Rühle, Manfred; Shih, Shao-Ju; Sutton, Adrian P.

    2010-08-01

    We review a combination of theoretical and experimental techniques that have been applied to the study of grain boundaries in SrTiO3, with particular attention to Σ3 and ( 100 )-oriented grain boundaries. Electron microscopy, which includes high-resolution transmission and high-angle annular dark-field methods, is discussed, with successful applications to mapping atomic columns and testing theoretical models. Then, we compare and contrast different techniques of electron holography that may be used to map electrostatic potentials. Problems with the current methods of interpretation in holography and impedance spectroscopy are highlighted in an attempt to reconcile their respective estimates of electrostatic potentials at grain boundaries. Then, standard theoretical tools for the atomistic simulation of boundary structures are critically reviewed, which include classical potentials and density functional theory. A promising genetic algorithm for discovering low-energy grain boundary structures is described and tested. Finally, the synergy of experiment, theory, and simulation that is required to understand boundaries is demonstrated, and we identify major challenges to understanding multicomponent systems.

  11. Statistical Exploration of Electronic Structure of Molecules from Quantum Monte-Carlo Simulations

    SciTech Connect

    Prabhat, Mr; Zubarev, Dmitry; Lester, Jr., William A.

    2010-12-22

    In this report, we present results from analysis of Quantum Monte Carlo (QMC) simulation data with the goal of determining internal structure of a 3N-dimensional phase space of an N-electron molecule. We are interested in mining the simulation data for patterns that might be indicative of the bond rearrangement as molecules change electronic states. We examined simulation output that tracks the positions of two coupled electrons in the singlet and triplet states of an H2 molecule. The electrons trace out a trajectory, which was analyzed with a number of statistical techniques. This project was intended to address the following scientific questions: (1) Do high-dimensional phase spaces characterizing electronic structure of molecules tend to cluster in any natural way? Do we see a change in clustering patterns as we explore different electronic states of the same molecule? (2) Since it is hard to understand the high-dimensional space of trajectories, can we project these trajectories to a lower dimensional subspace to gain a better understanding of patterns? (3) Do trajectories inherently lie in a lower-dimensional manifold? Can we recover that manifold? After extensive statistical analysis, we are now in a better position to respond to these questions. (1) We definitely see clustering patterns, and differences between the H2 and H2tri datasets. These are revealed by the pamk method in a fairly reliable manner and can potentially be used to distinguish bonded and non-bonded systems and get insight into the nature of bonding. (2) Projecting to a lower dimensional subspace ({approx}4-5) using PCA or Kernel PCA reveals interesting patterns in the distribution of scalar values, which can be related to the existing descriptors of electronic structure of molecules. Also, these results can be immediately used to develop robust tools for analysis of noisy data obtained during QMC simulations (3) All dimensionality reduction and estimation techniques that we tried seem to

  12. Accelerated electronic structure-based molecular dynamics simulations of shock-induced chemistry

    NASA Astrophysics Data System (ADS)

    Cawkwell, Marc

    2015-06-01

    The initiation and progression of shock-induced chemistry in organic materials at moderate temperatures and pressures are slow on the time scales available to regular molecular dynamics simulations. Accessing the requisite time scales is particularly challenging if the interatomic bonding is modeled using accurate yet expensive methods based explicitly on electronic structure. We have combined fast, energy conserving extended Lagrangian Born-Oppenheimer molecular dynamics with the parallel replica accelerated molecular dynamics formalism to study the relatively sluggish shock-induced chemistry of benzene around 13-20 GPa. We model interatomic bonding in hydrocarbons using self-consistent tight binding theory with an accurate and transferable parameterization. Shock compression and its associated transient, non-equilibrium effects are captured explicitly by combining the universal liquid Hugoniot with a simple shrinking-cell boundary condition. A number of novel methods for improving the performance of reactive electronic structure-based molecular dynamics by adapting the self-consistent field procedure on-the-fly will also be discussed. The use of accelerated molecular dynamics has enabled us to follow the initial stages of the nucleation and growth of carbon clusters in benzene under thermodynamic conditions pertinent to experiments.

  13. Surface structure and composition determination by low-energy electron scattering and Monte Carlo simulations

    NASA Astrophysics Data System (ADS)

    Sun, Jiebing

    This thesis reports on surface and surface alloy structural and compositional determination with low-energy electron scattering and Monte Carlo simulations. Low-energy electron diffraction (LEED) technique and the newly developed low-energy electron microscopy (LEEM) IV technique are used to measure the electron scattering intensity spectra and dynamical multiple scattering analysis is performed to optimize the surface structural and non-structural parameters via comparison between the experimental spectra and calculated ones. My work focuses on the following four surface systems. (111), (110) and (001) surface structures of the semimetal bismuth are determined with LEED. The unreconstructed (1x1) structure is revealed for all three surfaces. The interlayer spacings for several outermost layers are resolved. All results agree with those obtained by first-principles calculations. The Debye temperatures for the Bi(111) and Bi(110) surface are found to be lower than that of the Bi bulk. In conjunction with the LEED technique, scanning tunneling microscopy (STM) observation is performed on the Bi(001) surface. Surface topology images show dominant bilayer steps and no single layer step. The newly developed LEEM-IV technique is used to investigate the PdCu surface alloy on the substrate Cu(001). Studies include quantifying the temporal evolution of Pd concentration on the Cu(001) terrace, mapping the 3D heterogeneous surface chemical composition, and identifying a step-overgrowth thin film growth mechanism. It is found that, at the initial deposition stages, Pd atoms reside in the second layer at the sample temperature of 473 K, and the Pd concentration increases exponentially with time. The heterogeneous structure and composition near the steps are found to be a result of the step-overgrowth. We highlight the LEEM-IV technique which provides a high lateral resolution at surfaces. We demonstrate a 3D profile of Pd concentration in the surface region by using the LEEM

  14. Efficient preconditioning of the electronic structure problem in large scale ab initio molecular dynamics simulations

    NASA Astrophysics Data System (ADS)

    Schiffmann, Florian; VandeVondele, Joost

    2015-06-01

    We present an improved preconditioning scheme for electronic structure calculations based on the orbital transformation method. First, a preconditioner is developed which includes information from the full Kohn-Sham matrix but avoids computationally demanding diagonalisation steps in its construction. This reduces the computational cost of its construction, eliminating a bottleneck in large scale simulations, while maintaining rapid convergence. In addition, a modified form of Hotelling's iterative inversion is introduced to replace the exact inversion of the preconditioner matrix. This method is highly effective during molecular dynamics (MD), as the solution obtained in earlier MD steps is a suitable initial guess. Filtering small elements during sparse matrix multiplication leads to linear scaling inversion, while retaining robustness, already for relatively small systems. For system sizes ranging from a few hundred to a few thousand atoms, which are typical for many practical applications, the improvements to the algorithm lead to a 2-5 fold speedup per MD step.

  15. Efficient preconditioning of the electronic structure problem in large scale ab initio molecular dynamics simulations.

    PubMed

    Schiffmann, Florian; VandeVondele, Joost

    2015-06-28

    We present an improved preconditioning scheme for electronic structure calculations based on the orbital transformation method. First, a preconditioner is developed which includes information from the full Kohn-Sham matrix but avoids computationally demanding diagonalisation steps in its construction. This reduces the computational cost of its construction, eliminating a bottleneck in large scale simulations, while maintaining rapid convergence. In addition, a modified form of Hotelling's iterative inversion is introduced to replace the exact inversion of the preconditioner matrix. This method is highly effective during molecular dynamics (MD), as the solution obtained in earlier MD steps is a suitable initial guess. Filtering small elements during sparse matrix multiplication leads to linear scaling inversion, while retaining robustness, already for relatively small systems. For system sizes ranging from a few hundred to a few thousand atoms, which are typical for many practical applications, the improvements to the algorithm lead to a 2-5 fold speedup per MD step. PMID:26133420

  16. Excited-state dynamics of oxazole: A combined electronic structure calculations and dynamic simulations study

    NASA Astrophysics Data System (ADS)

    Cao, Jun; Xie, Zhi-Zhong; Yu, Xiaodong

    2016-08-01

    In the present work, the combined electronic structure calculations and surface hopping simulations have been performed to investigate the excited-state decay of the parent oxazole in the gas phase. Our calculations show that the S2 state decay of oxazole is an ultrafast process characterized by the ring-opening and ring-closure of the five-membered oxazole ring, in which the triplet contribution is minor. The ring-opening involves the Osbnd C bond cleavage affording the nitrile ylide and airine intermediates, while the ring-closure gives rise to a bicyclic species through a 2sbnd 5 bond formation. The azirine and bicyclic intermediates in the S0 state are very likely involved in the phototranspositions of oxazoles. This is different from the previous mechanism in which these intermediates in the T1 state have been proposed for these phototranspositions.

  17. Efficient preconditioning of the electronic structure problem in large scale ab initio molecular dynamics simulations

    SciTech Connect

    Schiffmann, Florian; VandeVondele, Joost

    2015-06-28

    We present an improved preconditioning scheme for electronic structure calculations based on the orbital transformation method. First, a preconditioner is developed which includes information from the full Kohn-Sham matrix but avoids computationally demanding diagonalisation steps in its construction. This reduces the computational cost of its construction, eliminating a bottleneck in large scale simulations, while maintaining rapid convergence. In addition, a modified form of Hotelling’s iterative inversion is introduced to replace the exact inversion of the preconditioner matrix. This method is highly effective during molecular dynamics (MD), as the solution obtained in earlier MD steps is a suitable initial guess. Filtering small elements during sparse matrix multiplication leads to linear scaling inversion, while retaining robustness, already for relatively small systems. For system sizes ranging from a few hundred to a few thousand atoms, which are typical for many practical applications, the improvements to the algorithm lead to a 2-5 fold speedup per MD step.

  18. First principles simulations of liquid semiconductors: Electronic, structural and dynamic properties

    NASA Astrophysics Data System (ADS)

    Godlevsky, Vitaliy

    We develop ab initio molecular dynamics simulation technique to examine liquid semiconductors. Our methods use quantum interatomic forces, computed within the pseudopotential-density functional method (PDFM). In our work, we study typical representatives of IV, III-V and II-VI materials: Si, Ge, GaAs and CdTe. We show that, upon melting, IV and III-V semiconductors experience semiconductor → metal transition, while more ionic II-VI compounds remain semiconductors in the melt. Metallic type conductivity of liquid IV and III-V materials results from the structural changes of the systems in the melt. In our simulations, "open" zinc-blende (diamond for Si and Ge) structures transform into a more close-packed configuration during solid → liquid transition. Their coordination number, equal to 4 in the crystalline phase, changes to ˜6 in the liquid. We demonstrate that this leads to the breaking of covalent bonds and delocalization of electrons. According to our results, the density of states function of liquid IV and III-V semiconductors has a well defined "free electron" character. For these materials, the electrical conductivity jumps by one to two orders of magnitude during melting. This is opposite to the behavior of the majority of II-VI compounds. In our work, we examine CdTe, typical II-VI semiconductor. Although the dc conductivity of CdTe increases by a factor of 40 as it melts, this material remains a semiconductor in the liquid: its electrical conductivity increases with the temperature. At variance with IV and III-V semiconductors, liquid CdTe retains its tetrahedral environment with the coordination number of ˜4. We discover that a significant number of anion-cation bonds are conserved in liquid CdTe as opposed to IV and III-V materials. This is in agreement with the small entropy change observed in the melting process of CdTe. In our simulations, we find that further heating of molten CdTe results in significant structural changes with a

  19. Ab Initio Simulations and Electronic Structure of Lithium-Doped Ionic Liquids: Structure, Transport, and Electrochemical Stability.

    PubMed

    Haskins, Justin B; Bauschlicher, Charles W; Lawson, John W

    2015-11-19

    Density functional theory (DFT), density functional theory molecular dynamics (DFT-MD), and classical molecular dynamics using polarizable force fields (PFF-MD) are employed to evaluate the influence of Li(+) on the structure, transport, and electrochemical stability of three potential ionic liquid electrolytes: N-methyl-N-butylpyrrolidinium bis(trifluoromethanesulfonyl)imide ([pyr14][TFSI]), N-methyl-N-propylpyrrolidinium bis(fluorosulfonyl)imide ([pyr13][FSI]), and 1-ethyl-3-methylimidazolium boron tetrafluoride ([EMIM][BF4]). We characterize the Li(+) solvation shell through DFT computations of [Li(Anion)n]((n-1)-) clusters, DFT-MD simulations of isolated Li(+) in small ionic liquid systems, and PFF-MD simulations with high Li-doping levels in large ionic liquid systems. At low levels of Li-salt doping, highly stable solvation shells having two to three anions are seen in both [pyr14][TFSI] and [pyr13][FSI], whereas solvation shells with four anions dominate in [EMIM][BF4]. At higher levels of doping, we find the formation of complex Li-network structures that increase the frequency of four anion-coordinated solvation shells. A comparison of computational and experimental Raman spectra for a wide range of [Li(Anion)n]((n-1)-) clusters shows that our proposed structures are consistent with experiment. We then compute the ion diffusion coefficients and find measures from small-cell DFT-MD simulations to be the correct order of magnitude, but influenced by small system size and short simulation length. Correcting for these errors with complementary PFF-MD simulations, we find DFT-MD measures to be in close agreement with experiment. Finally, we compute electrochemical windows from DFT computations on isolated ions, interacting cation/anion pairs, and liquid-phase systems with Li-doping. For the molecular-level computations, we generally find the difference between ionization energy and electron affinity from isolated ions and interacting cation/anion pairs to

  20. Simulation of Probe Position-Dependent Electron Energy-Loss Fine Structure

    SciTech Connect

    Oxley, M. P.; Kapetanakis, M. D.; Prange, Micah P.; Varela, M.; Pennycook, Stephen J.; Pantelides, Sokrates T.

    2014-03-31

    We present a theoretical framework for calculating probe-position-dependent electron energy-loss near-edge structure for the scanning transmission electron microscope by combining density functional theory with dynamical scattering theory. We show how simpler approaches to calculating near-edge structure fail to include the fundamental physics needed to understand the evolution of near-edge structure as a function of probe position and investigate the dependence of near-edge structure on probe size. It is within this framework that density functional theory should be presented, in order to ensure that variations of near-edge structure are truly due to local electronic structure and how much from the diffraction and focusing of the electron beam.

  1. Monte Carlo simulations of ferroelectric crystal growth and molecular electronic structure of atoms and molecules

    NASA Astrophysics Data System (ADS)

    Suewattana, Malliga

    In this thesis, we explore two stochastic techniques to study properties of materials in realistic systems. Specifically, the kinetic Monte Carlo (KMC) method is utilized to study the crystal growth process of ferroelectric materials and the quantum Monte Carlo (QMC) approach is used to investigate the ground state properties of atoms and molecules. In the growth simulations, we study the growth rates and chemical ordering of ferroelectric alloys using an electrostatic model with long-range Coulomb interactions. Crystal growth is characterized by thermodynamic processes involving adsorption and evaporation, with solid-on-solid restrictions and excluding diffusion. A KMC algorithm is formulated to simulate this model efficiently in the presence of long-range interactions. The growth process is simulated as a function of temperature, chemical composition, and substrate orientation. We carried out the simulations on two heterovalent binaries, those of the NaCl and the Ba(Mg1/3Nb2/3))O3(BMN) structures. Compared to the simple rocksalt ordered structures, ordered BMN grows only at very low temperatures and only under finely tuned conditions. For materials with tetravalent compositions, such as (1-x)Ba(Mg 1/3Nb2/3))O3 + x BaZrO3 (BMN-BZ), the model does not incorporate tetravalent ions at low-temperature, exhibiting a phase-separated ground state instead. At higher temperatures, tetravalent ions can be incorporated, but the resulting crystals show no chemical ordering in the absence of diffusive mechanisms. In the second part of the thesis, we present results from an auxiliary field quantum Monte Carlo (AFQMC) study of ground state properties, in particular dissociation and ionization energy, of second-row atoms and molecules. The method projects the many-body ground state from a trial wavefunction by random walks in the space of Slater determinants. The Hubbard-Stratonovich transformation is employed to decouple the Coulomb interaction between electrons. A trial wave

  2. Propagation of localized structures in relativistic magnetized electron-positron plasmas using particle-in-cell simulations

    SciTech Connect

    López, Rodrigo A.; Muñoz, Víctor; Viñas, Adolfo F.; Valdivia, Juan A.

    2015-09-15

    We use a particle-in-cell simulation to study the propagation of localized structures in a magnetized electron-positron plasma with relativistic finite temperature. We use as initial condition for the simulation an envelope soliton solution of the nonlinear Schrödinger equation, derived from the relativistic two fluid equations in the strongly magnetized limit. This envelope soliton turns out not to be a stable solution for the simulation and splits in two localized structures propagating in opposite directions. However, these two localized structures exhibit a soliton-like behavior, as they keep their profile after they collide with each other due to the periodic boundary conditions. We also observe the formation of localized structures in the evolution of a spatially uniform circularly polarized Alfvén wave. In both cases, the localized structures propagate with an amplitude independent velocity.

  3. Electronic Falling Body Simulator

    ERIC Educational Resources Information Center

    Goodman, John M.

    1975-01-01

    Describes an analog electronic simulator for the motion of an object projected horizontally in a vertical acceleration field. The device features adjustable values for the horizontal speeds and "gravity." Trajectories are displayed on an oscilloscope. (Author/CP)

  4. Photophysics of Auramine-O: electronic structure calculations and nonadiabatic dynamics simulations.

    PubMed

    Xie, Bin-Bin; Xia, Shu-Hua; Chang, Xue-Ping; Cui, Ganglong

    2016-01-01

    Diphenylmethane dyes are very useful photoinduced molecular rotors; however, their photophysical mechanisms are still elusive until now. In this work, we adopted combined static electronic structure calculations (MS-CASPT2//CASSCF) and trajectory-based surface-hopping dynamics simulations (OM2/MRCI) to study the S1 excited-state relaxation mechanism of a representative diphenylmethane dye Auramine-O. On the basis of the optimized S1 minima and the computed emission bands, we have for the first time assigned experimentally proposed three transient states (i.e. S1-LE, S1-I1 or S1-I2, and S1-II). Mechanistically, upon irradiation to the S1 state, the system first relaxes to the locally excited S1 minimum (S1-LE). Starting from this point, there exist two kinds of relaxation paths to S1-II. In the sequential path, the system first evolves into S1-I1 or S1-I2 and then runs into S1-II; in the concerted one, the system, bypassing S1-I1 and S1-I2, directly runs into S1-II. In addition, the system can decay to the S0 state in the vicinity of three S1/S0 conical intersections i.e. S1S0-I1, S1S0-I2, and S1S0-II. In the S1 dynamic simulations, 54% trajectories decay to the S0 state via S1S0-II; the remaining trajectories are de-excited to the S0 state via S1S0-I1 (11%) and S1S0-I2 (35%). Our present theoretical investigation does not support the experimentally proposed S1 excited-state hypothesis that the intramolecular rotation of the two dimethyl groups around the C-N bond is responsible for the rapid decay of the emission band at about 500 nm; instead, it should be heavily interrelated with the rotation of the two dimethylanilino groups. Finally, this work provides important mechanistic insights into similar diphenylmethane dyes. PMID:26615798

  5. Modification of Defect Structures in Graphene by Electron Irradiation: Ab Initio Molecular Dynamics Simulations

    SciTech Connect

    Wang, Zhiguo; Zhou, Yungang; Bang, Junhyeok; Prange, Micah P.; Zhang, Shengbai; Gao, Fei

    2012-08-02

    Defects play an important role on the unique properties of the sp2-bonded materials, such as graphene. The creation and evolution of mono-vacancy, di-vacancy, Stone-Wales (SW) and grain boundaries (GBs) under irradiation in graphene are investigated using density functional theory and time-dependent density functional theory molecular dynamics simulations. It is of great interest to note that the patterns of these defects can be controlled through electron irradiation. The SW defects can be created by electron irradiation with energy of above the displacement threshold energy (Td, {approx}19 eV) and can be healed with an energy (14-18 eV) lower than Td. The transformation between four types of divacancies, V2(5-8-5), V2(555-777), V2(5555-6-7777), and V2(55-77) can be realized through bond rotation induced by electron irradiation. The migrations of divancancies, SW defects, and GBs can also be controlled by electron irradiation. Thus, electron irradiation can serve as an important tool to modify morphology in a controllable manner, and to tailor the physical properties of graphene.

  6. Xyce parallel electronic simulator.

    SciTech Connect

    Keiter, Eric Richard; Mei, Ting; Russo, Thomas V.; Rankin, Eric Lamont; Schiek, Richard Louis; Thornquist, Heidi K.; Fixel, Deborah A.; Coffey, Todd Stirling; Pawlowski, Roger Patrick; Santarelli, Keith R.

    2010-05-01

    This document is a reference guide to the Xyce Parallel Electronic Simulator, and is a companion document to the Xyce Users' Guide. The focus of this document is (to the extent possible) exhaustively list device parameters, solver options, parser options, and other usage details of Xyce. This document is not intended to be a tutorial. Users who are new to circuit simulation are better served by the Xyce Users' Guide.

  7. Monte Carlo simulation for Multi-Mode Elastic Peak Electron Spectroscopy of crystalline materials: Effects of surface structure and excitation

    NASA Astrophysics Data System (ADS)

    Gruzza, B.; Chelda, S.; Robert-Goumet, C.; Bideux, L.; Monier, G.

    2010-01-01

    The Multi-Mode Elastic Peak Electron Spectroscopy (MM-EPES) analysis is confined to incoherent electron elastic scattering and the use of variable primary energy. This experimental method is very sensitive to the surface region of the sample. However, for quantitative interpretation, the MM-EPES method needs jointly a Monte Carlo (MC) computer simulation of electron trajectories in the solid. In the present work, we proposed a new approach to calculate the percentage η e of elastic reflected electrons by the surface of a sample. This simulation takes into account the surface effects (i.e. surface plasmon), and the atoms arrangement in the substrate. The concept of the surface excitation parameter (SEP) is also presented. Computer simulations were performed on the three low index single crystals of Cu, Au, Si and Ag. The results confirm that the distribution of substrate atoms, according to the crystallographic structure, influences the intensity measured by EPES. A simple prediction formula was proposed to calculate η e for elastic electrons entering in a Retarding Field Analyzer (RFA) spectrometer which is the apparatus giving experimentally numerical values of the percentage η e.

  8. Ab initio calculations on twisted graphene/hBN: Electronic structure and STM image simulation

    NASA Astrophysics Data System (ADS)

    Correa, J. D.; Cisternas, E.

    2016-09-01

    By performing ab initio calculations we obtained theoretical scanning tunneling microscopy (STM) images and studied the electronic properties of graphene on a hexagonal boron-nitrite (hBN) layer. Three different stack configurations and four twisted angles were considered. All calculations were performed using density functional theory, including van der Waals interactions as implemented in the SIESTA ab initio package. Our results show that the electronic structure of graphene is preserved, although some small changes are induced by the interaction with the hBN layer, particularly in the total density of states at 1.5 eV under the Fermi level. When layers present a twisted angle, the density of states shows several van Hove singularities under the Fermi level, which are associated to moiré patterns observed in theoretical STM images.

  9. The VENUS/NWChem Software Package. Tight Coupling Between Chemical Dynamics Simulations and Electronic Structure Theory

    SciTech Connect

    Lourderaj, Upakarasamy; Sun, Rui; De Jong, Wibe A.; Windus, Theresa L.; Hase, William L.

    2014-03-01

    The interface for VENUS and NWChem, and the resulting software package for direct dynamics simulations are described. The coupling of the two codes is considered to be a tight coupling. The two codes are compiled and linked together and act as one executable with data being passed between the two codes through routine calls. The advantages of this type of coupling are discussed. The interface has been designed to have as little interference as possible with the core codes of both VENUS and NWChem. VENUS is the code that propagates the direct dynamics trajectories and, therefore, is the program that drives the overall execution of VENUS/NWChem. VENUS has remained an essentially sequential code, which uses the highly parallel structure of NWChem. Subroutines of the interface which accomplish the data transmission and communication between the two computer programs are described. Recent examples of the use of VENUS/NWChem for direct dynamics simulations are summarized.

  10. Electronic structure and mesoscopic simulations of nonylphenol ethoxylate surfactants. a combined DFT and DPD study.

    PubMed

    Valencia, Diego; Aburto, Jorge; García-Cruz, Isidoro

    2013-01-01

    The aim of this work was to gain insight into the effect of ethylene oxide (EO) chains on the properties of a series of nonylphenol ethoxylate (NPE) surfactants. We performed a theoretical study of NPE surfactants by means of density functional theory (DFT) and dissipative particle dynamics (DPD). Both approximations were used separately to obtain different properties. Four NPEs were selected for this purpose (EO = 4, 7, 11 and 15 length chains). DFT methods provided some electronic properties that are related to the EO units. One of them is the solvation Gibbs energy, which exhibited a linear trend with EO chain length. DPD calculations allow us to observe the dynamic behavior in water of the NPE surfactants. We propose a coarse-grained model which properly simulates the mesophases of each surfactant. This model can be used in other NPEs applications. PMID:23966071

  11. The impact of new Geant4-DNA cross section models on electron track structure simulations in liquid water

    NASA Astrophysics Data System (ADS)

    Kyriakou, I.; Šefl, M.; Nourry, V.; Incerti, S.

    2016-05-01

    The most recent release of the open source and general purpose Geant4 Monte Carlo simulation toolkit (Geant4 10.2 release) contains a new set of physics models in the Geant4-DNA extension for improving the modelling of low-energy electron transport in liquid water (<10 keV). This includes updated electron cross sections for excitation, ionization, and elastic scattering. In the present work, the impact of these developments to track-structure calculations is examined for providing the first comprehensive comparison against the default physics models of Geant4-DNA. Significant differences with the default models are found for the average path length and penetration distance, as well as for dose-point-kernels for electron energies below a few hundred eV. On the other hand, self-irradiation absorbed fractions for tissue-like volumes and low-energy electron sources (including some Auger emitters) reveal rather small differences (up to 15%) between these new and default Geant4-DNA models. The above findings indicate that the impact of the new developments will mainly affect those applications where the spatial pattern of interactions and energy deposition of very-low energy electrons play an important role such as, for example, the modelling of the chemical and biophysical stage of radiation damage to cells.

  12. Ab initio simulation of the electronic structure of Ta{sub 2}O{sub 5} crystal modifications

    SciTech Connect

    Perevalov, T. V. Shaposhnikov, A. V.

    2013-06-15

    Ab initio simulation of the electronic structure crystalline {beta} and {delta} phases of tantalum(V) oxide (Ta{sub 2}O{sub 5}), representing a promising dielectric material for microelectronics, has been carried out. Both ideal crystals and those with neutral oxygen vacancies in various coordination positions have been studied. The simulation has been performed using the density functional theory with hybrid functionals involving the Hartree-Fock exchange energy. This approach gives a correct description of the bandgap width: 4.1 eV for {beta}-Ta{sub 2}O{sub 5} and 3.1 eV for {delta}-Ta{sub 2}O{sub 5}. The energy levels related to oxygen vacancies in various positions have been determined for the spectra of electron states in {beta}- and {delta}-Ta{sub 2}O{sub 5} polymorphs. It is established that the presence of oxygen vacancies in Ta{sub 2}O{sub 5} crystal modifications leads to the formation of characteristic absorption peaks in their electron energy loss spectra.

  13. The Reactivity and Structural Dynamics of Supported Metal Nanoclusters Using Electron Microscopy, in situ X-Ray Spectroscopy, Electronic Structure Theories, and Molecular Dynamics Simulations.

    SciTech Connect

    Judith C. Yang; Ralph G. Nuzzo, Duane Johnson, Anatoly Frenkel

    2008-07-01

    The distinguishing feature of our collaborative program of study is the focus it brings to emergent phenomena originating from the unique structural/electronic environments found in nanoscale materials. We exploit and develop frontier methods of atomic-scale materials characterization based on electron microscopy (Yang) and synchrotron X-ray absorption spectroscopy (Frenkel) that are in turn coupled innately with advanced first principles theory and methods of computational modeling (Johnson). In the past year we have made significant experimental advances that have led to important new understandings of the structural dynamics of what are unquestionably the most important classes of heterogeneous catalysts—the materials used to both produce and mitigate the consequences of the use of liquid hydrocarbon fuels.

  14. Internal conversion and intersystem crossing in α,β-enones: a combination of electronic structure calculations and dynamics simulations.

    PubMed

    Cao, Jun; Xie, Zhi-Zhong

    2016-03-01

    The ab initio electronic structure calculations and CASSCF-based nonadiabatic dynamics simulations have been used to investigate the internal conversion and intersystem crossing process of both trans-acrolein and 2-cyclopentenone in the gas phase. Our calculation results show that relaxation from the Franck-Condon region to an S1 minimum is ultrafast and that the S1 state will dominantly undergo intersystem crossing to triplet states due to the existence of significant barriers to access the S1/S0 intersection points and of energetically close-lying triplet states. The S1/T2/T1 three-state intersection is observed in our dynamics simulations to play an important role in the population of the lowest triplet state, which is consistent with previous suggestions. Although the evolution into triplet states involves a similar path and gives rise to a similar triplet quantum yield for these two molecules, the intersystem crossing rate of 2-cyclopentenone is lower owing to the ring constraint that results in a smaller spin-orbital coupling in the singlet-triplet crossing region. The present theoretical study reproduces the experimental results and gives an explanation about the structural factors that govern the excited-state decay of some types of α,β-enones. PMID:26882275

  15. Electron Structure of Francium

    NASA Astrophysics Data System (ADS)

    Koufos, Alexander

    2012-02-01

    This talk presents the first calculations of the electronic structure of francium for the bcc, fcc and hcp structures, using the Augmented Plane Wave (APW) method in its muffin-tin and linearized general potential forms. Both the Local Density Approximation (LDA) and Generalized Gradient Approximation (GGA), were used to calculate the electronic structure and total energy of francium (Fr). The GGA and LDA both found the total energy of the hcp structure slightly below that of the fcc and bcc structure, respectively. This is in agreement with similar results for the other alkali metals using the same methodology. The equilibrium lattice constant, bulk modulus and superconductivity parameters were calculated. We found that under pressures, in the range of 1-5 GPa, Fr could be a superconductor at a critical temperature of about 4K.

  16. Terrestrial gamma ray flashes from electron avalanches in thunderstorms - the detailed structure and time evolution of electron, photon, optical and radio emission - results from a new simulation software package

    NASA Astrophysics Data System (ADS)

    Connell, P. H.

    2013-12-01

    To design the MXGS coded mask imager of the ASIM mission to the ISS, to detect and locate TGF gamma-rays, a first order software package was written at UV to simulate the vertical expansion of gamma-ray photons from 15-20 km altitudes up to 300-600 km orbital altitudes, to make some estimate of the probable TGF spectra and diffuse beam structure that might be observed by MXGS. A new software package includes the simulation of the Runaway Electron Avalanche (REA) origin of TGFs by electron ionization and Bremsstrahlung scattering and photon emission. It uses the standard KeV-MeV scattering physics of electron and photon interactions, close range Moller electron ionization, Binary-Electron-Bethe models of electron scattering, positron Bhabha scattering and annihilation, electron excitation and photon emission. It also uses a super particle spatial mesh system to control particle-momentum flux densities, electric field evolution and exponential avalanche growth and falloff. The package takes care of all high energy scattering physics, leaving the user free to concentrate on defining the three components of scattering medium, electric-magnetic field geometry, and free electron flux field geometry whose details are the main unknown in TGF research. Results will be presented from TGF simulations using realistic electric fields expected within and above storm clouds, and will include video displays showing the evolving ionization structure of electron trajectories, the time evolution of photon flux fields, electron-positron flux fields, their important circular feedback movement in the local earth magnetic field, local molecular ion densities, and the dielectric effect of induced local electric fields. The second aim of the package is as a step in creating open source software which could evolve into a standard research software package approved by the REA-TGF research community to correctly simulate all the relevant physical processes involved in the complex phenomenon

  17. Structural mechanics simulations

    NASA Technical Reports Server (NTRS)

    Biffle, Johnny H.

    1992-01-01

    Sandia National Laboratory has a very broad structural capability. Work has been performed in support of reentry vehicles, nuclear reactor safety, weapons systems and components, nuclear waste transport, strategic petroleum reserve, nuclear waste storage, wind and solar energy, drilling technology, and submarine programs. The analysis environment contains both commercial and internally developed software. Included are mesh generation capabilities, structural simulation codes, and visual codes for examining simulation results. To effectively simulate a wide variety of physical phenomena, a large number of constitutive models have been developed.

  18. Extended electron energy loss fine structure simulation of the local boron environment in sodium aluminoborosilicate glasses containing gadolinium

    SciTech Connect

    Qian, Morris; Li, Hong; Li, Liyu ); Strachan, Denis M. )

    2003-10-15

    Gadolinium can be dissolved in sodium-alumino-borosilicate glasses up to 47 wt% in a baseline borosilicate glass (mol%) 20 B2O3, 5 Al2O3, 60 SiO2,and 20 Na2O. Understanding of Gd dissolution in borosilicate melts is important in glass formulation optimization. Electron energy loss fine structure (ELFS) spectroscopy is chosen, which provides well resolved local atomic structure information for both amorphous and crystalline materials with high sensitivity to low Z elements such as Al, B, Na, O, and Si where the x-ray absorption fine structure (XAFS) technique faces experimental difficulty. In this study, we report our results of boron K-edge ELFS study. Two borosilicate glass samples with 30 and 47 mass% Gd2O3, B20Gd30 and B20Gd47were chosen for B K-edge ELFS study. EEL spectra were acquired on a Philips 430 TEM equipped with Gatan PEELS system 666 and EL/P 2.1 software with Custom function AcqLong. The ELFS data analysis was performed using UWELFS, UWXAFS and FEFF software. From our Gd solubility study, the local structure of Gd in the borate environment possibly resembles double chain structure found in crystalline Gd(BO2)3 as proposed by Chakraborty et al. The B/Gd ratio's in both glasses are smaller then 3, which means the excess Gd atoms in the Si-sites would be 17 and 60 mol% of the total Gd atoms, respectively according to the model, yet the local environment of borate sites saturated with Gd should be remained. To verity above hypothesis, the double chain structure model was applied to fit boron K-edge. The model was shown to well fit experimental boron K-edge EELS spectra for both glasses with some degree of distance distortion which is understandable in amorphous structure. Therefore, it is very likely that Gd stabilized in borate sites has a local structure resembling the double chain Gd(BO2)3 structure as proposed by our solubility study and literature.

  19. Extended electron energy loss fine structure simulation of the local boron environment in sodium aluminoborosilicate glasses containing gadolinium

    SciTech Connect

    Qian, Morris; Li, Hong; Li, Liyu ); Strachan, Denis M. )

    2003-12-01

    Phase separation in sodium-aluminoborosilicate glasses was systematically studied as a function of Gd2O3 concentration with transmission electron microscopy (TEM), energy dispersive x-ray spectroscopy (EDS), and electron energy loss spectroscopy (EELS) methods. Gadolinium-induced phase separation in the three systems can be consistently explained by proposing that Gd cations partition to the borate-rich environments and subsequent agglomeration of the Gd-borate moieties, or short-range ordered structural groups, in the glass. Agglomeration of the Gd-borate rich environments is further discussed within the context of excess metal oxides,[Na2O]ex or[Al2O3]ex=|Na2O - Al2O3|, and excess B2O3,[B2O3]ex, available for incorporating Gd cations. Results showed that agglomeration of the Gd-borate rich environments occurred at a much lower Gd2O3 concentration in the glass without[Na2O]ex or[Al2O3]ex and at a significantly higher Gd2O3 concentration in the glass with either[Na2O]ex or[Al2O3]ex. Assuming 1BO4 : 1Gd : 2BO3 (based on literature-reported Gd-metaborate structure) as a local Gd-borate environment in glass, we introduced the saturation index of boron, SI[B]= Gd2O3/(1/3[B2O3]ex), to examine the glass susceptibility to Gd-induced phase separation for all three alkali-aluminoborosilicate systems. While our results have provided some insight to the glass structure, they also provide insight to the mechanism by which the metal oxide is dissolved into the melt. This appears to occur predominantly through boron complexation of the metal oxide.

  20. Simulation of phase structures

    SciTech Connect

    Lawson, J.

    1995-04-20

    This memo outlines a procedure developed by the author to extract information from phase measurements and produce a simulated phase structure for use in modeling optical systems, including characteristic optics for the Beamlet and NIF laser systems. The report includes an IDL program listing.

  1. Ferroelectric domain structures in SrBi2Nb2O9 epitaxial thin films: Electron microscopy and phase-field simulations

    NASA Astrophysics Data System (ADS)

    Li, Y. L.; Chen, L. Q.; Asayama, G.; Schlom, D. G.; Zurbuchen, M. A.; Streiffer, S. K.

    2004-06-01

    Ferroelectric domain structures of (001)SrBi2Nb2O9 epitaxial films, investigated using both transmission electron microscopy and phase-field simulations, are reported. Experiment and numerical simulation both reveal that the domain structures consist of irregularly shaped domains with curved domain walls. It is shown that the elastic contribution to domain structures can be neglected in SrBi2Nb2O9 due to its small ferroelastic distortion, less than 0.0018%. Two-beam dark-field imaging using reflections unique to domains of each of the two 90° polarization axes reveal the domain structure. Phase-field simulation is based on the elastic and electrostatic solutions obtained for thin films under different mechanical and electric boundary conditions. The effects of ferroelastic distortion and dielectric constant on ferroelectric domains are systematically analyzed. It is demonstrated that electrostatic interactions which favor straight domain walls are not sufficient to overcome the domain wall energy which favors curved domains in SrBi2Nb2O9.

  2. Xyce parallel electronic simulator design.

    SciTech Connect

    Thornquist, Heidi K.; Rankin, Eric Lamont; Mei, Ting; Schiek, Richard Louis; Keiter, Eric Richard; Russo, Thomas V.

    2010-09-01

    This document is the Xyce Circuit Simulator developer guide. Xyce has been designed from the 'ground up' to be a SPICE-compatible, distributed memory parallel circuit simulator. While it is in many respects a research code, Xyce is intended to be a production simulator. As such, having software quality engineering (SQE) procedures in place to insure a high level of code quality and robustness are essential. Version control, issue tracking customer support, C++ style guildlines and the Xyce release process are all described. The Xyce Parallel Electronic Simulator has been under development at Sandia since 1999. Historically, Xyce has mostly been funded by ASC, the original focus of Xyce development has primarily been related to circuits for nuclear weapons. However, this has not been the only focus and it is expected that the project will diversify. Like many ASC projects, Xyce is a group development effort, which involves a number of researchers, engineers, scientists, mathmaticians and computer scientists. In addition to diversity of background, it is to be expected on long term projects for there to be a certain amount of staff turnover, as people move on to different projects. As a result, it is very important that the project maintain high software quality standards. The point of this document is to formally document a number of the software quality practices followed by the Xyce team in one place. Also, it is hoped that this document will be a good source of information for new developers.

  3. Simulations of Gaussian electron guns for RHIC electron lens

    SciTech Connect

    Pikin, A.

    2014-02-28

    Simulations of two versions of the electron gun for RHIC electron lens are presented. The electron guns have to generate an electron beam with Gaussian radial profile of the electron beam density. To achieve the Gaussian electron emission profile on the cathode we used a combination of the gun electrodes and shaping of the cathode surface. Dependence of electron gun performance parameters on the geometry of electrodes and the margins for electrodes positioning are presented.

  4. P3HT:DiPBI bulk heterojunction solar cells: morphology and electronic structure probed by multiscale simulation and UV/vis spectroscopy.

    PubMed

    Winands, Thorsten; Böckmann, Marcus; Schemme, Thomas; Ly, Phong-Minh Timmy; de Jong, Djurre H; Wang, Zhaohui; Denz, Cornelia; Heuer, Andreas; Doltsinis, Nikos L

    2016-02-17

    Coarse grained molecular dynamics simulations are performed for a mixture of poly(3-hexylthiophene) (P3HT) and diperylene bisimide (DiPBI). The effect of different annealing and cooling protocols on the morphology is investigated and the resulting domain structures are analyzed. In particular, π-stacked clusters of DiPBI molecules are observed whose size decreases with increasing temperature. Domain structure and diffusivity data suggest that the DiPBI subsystem undergoes an order → disorder phase transition between 700 and 900 K. Electronic structure calculations based on density functional theory are carried out after backmapping the coarse grained model onto an atomistic force field representation built upon first principles. UV/vis absorption spectra of the P3HT:DiPBI mixture are computed using time-dependent density functional linear response theory and recorded experimentally for a spin-coated thin film. It is demonstrated that the absorption spectrum depends sensitively on the details of the amorphous structure, thus providing valuable insight into the morphology. In particular, the results show that the tempering procedure has a significant influence on the material's electronic properties. This knowledge may help to develop effective processing routines to enhance the performance of bulk heterojunction solar cells. PMID:26853376

  5. X-Pol Potential: An Electronic Structure-Based Force Field for Molecular Dynamics Simulation of a Solvated Protein in Water

    PubMed Central

    Xie, Wangshen; Orozco, Modesto; Truhlar, Donald G.; Gao, Jiali

    2010-01-01

    A recently proposed electronic structure-based force field called the explicit polarization (X-Pol) potential is used to study many-body electronic polarization effects in a protein, in particular by carrying out a molecular dynamics (MD) simulation of bovine pancreatic trypsin inhibitor (BPTI) in water with periodic boundary conditions. The primary unit cell is cubic with dimensions ~54 × 54 × 54 Å3, and the total number of atoms in this cell is 14281. An approximate electronic wave function, consisting of 29026 basis functions for the entire system, is variationally optimized to give the minimum Born–Oppenheimer energy at every MD step; this allows the efficient evaluation of the required analytic forces for the dynamics. Intramolecular and intermolecular polarization and intramolecular charge transfer effects are examined and are found to be significant; for example, 17 out of 58 backbone carbonyls differ from neutrality on average by more than 0.1 electron, and the average charge on the six alanines varies from −0.05 to +0.09. The instantaneous excess charges vary even more widely; the backbone carbonyls have standard deviations in their fluctuating net charges from 0.03 to 0.05, and more than half of the residues have excess charges whose standard deviation exceeds 0.05. We conclude that the new-generation X-Pol force field permits the inclusion of time-dependent quantum mechanical polarization and charge transfer effects in much larger systems than was previously possible. PMID:20490369

  6. Simulation of planar channeling-radiation spectra of relativistic electrons and positrons channeled in a diamond-structure or tungsten single crystal (classical approach)

    NASA Astrophysics Data System (ADS)

    Azadegan, B.; Wagner, W.

    2015-01-01

    We present a Mathematica package for simulation of spectral-angular distributions and energy spectra of planar channeling radiation of relativistic electrons and positrons channeled along major crystallographic planes of a diamond-structure or tungsten single crystal. The program is based on the classical theory of channeling radiation which has been successfully applied to study planar channeling of light charged particles at energies higher than 100 MeV. Continuous potentials for different planes of diamond, Si, Ge and W single crystals are calculated using the Doyle-Turner approximation to the atomic scattering factor and taking thermal vibrations of the crystal atoms into account. Numerical methods are applied to solve the classical one-dimensional equation of motion. The code is designed to calculate the trajectories, velocities and accelerations of electrons (positrons) channeled by the planar continuous potential. In the framework of classical electrodynamics, these data allow realistic simulations of spectral-angular distributions and energy spectra of planar channeling radiation. Since the generated output is quantitative, the results of calculation may be useful, e.g., for setup configuration and crystal alignment in channeling experiments, for the study of the dependence of channeling radiation on the input parameters of particle beams with respect to the crystal orientation, but also for the simulation of positron production by means of pair creation what is mandatory for the design of efficient positron sources necessary in high-energy and collider physics. Although the classical theory of channeling is well established for long time, there is no adequate library program for simulation of channeling radiation up to now, which is commonly available, sufficiently simple and effective to employ and, therefore, of benefit as for special investigations as for a quick overview of basic features of this type of radiation.

  7. Intermolecular Interactions and Cooperative Effects from Electronic Structure Calculations: An Effective Means for Developing Interaction Potentials for Condensed Phase Simulations

    SciTech Connect

    Xantheas, Sotiris S.

    2004-05-01

    The modeling of the macroscopic properties of homogeneous and inhomogeneous systems via atomistic simulations such as molecular dynamics (MD) or Monte Carlo (MC) techniques is based on the accurate description of the relevant solvent-solute and solvent-solvent intermolecular interactions. The total energy (U) of an n-body molecular system can be formally written as [1,2,3

  8. Classification of projection images of proteins with structural polymorphism by manifold: A simulation study for x-ray free-electron laser diffraction imaging

    NASA Astrophysics Data System (ADS)

    Yoshidome, Takashi; Oroguchi, Tomotaka; Nakasako, Masayoshi; Ikeguchi, Mitsunori

    2015-09-01

    Coherent x-ray diffraction imaging (CXDI) enables us to visualize noncrystalline sample particles with micrometer to submicrometer dimensions. Using x-ray free-electron laser (XFEL) sources, two-dimensional diffraction patterns are collected from fresh samples supplied to the irradiation area in the "diffraction-before-destruction" scheme. A recent significant increase in the intensity of the XFEL pulse is promising and will allow us to visualize the three-dimensional structures of proteins using XFEL-CXDI in the future. For the protocol proposed for molecular structure determination using future XFEL-CXDI [T. Oroguchi and M. Nakasako, Phys. Rev. E 87, 022712 (2013), 10.1103/PhysRevE.87.022712], we require an algorithm that can classify the data in accordance with the structural polymorphism of proteins arising from their conformational dynamics. However, most of the algorithms proposed primarily require the numbers of conformational classes, and then the results are biased by the numbers. To improve this point, here we examine whether a method based on the manifold concept can classify simulated XFEL-CXDI data with respect to the structural polymorphism of a protein that predominantly adopts two states. After random sampling of the conformations of the two states and in-between states from the trajectories of molecular dynamics simulations, a diffraction pattern is calculated from each conformation. Classification was performed by using our custom-made program suite named enma, in which the diffusion map (DM) method developed based on the manifold concept was implemented. We successfully classify most of the projection electron density maps phase retrieved from diffraction patterns into each of the two states and in-between conformations without the knowledge of the number of conformational classes. We also examined the classification of the projection electron density maps of each of the three states with respect to the Euler angle. The present results suggest

  9. Simulation of transmission electron microscope images of biological specimens.

    PubMed

    Rullgård, H; Ofverstedt, L-G; Masich, S; Daneholt, B; Oktem, O

    2011-09-01

    We present a new approach to simulate electron cryo-microscope images of biological specimens. The framework for simulation consists of two parts; the first is a phantom generator that generates a model of a specimen suitable for simulation, the second is a transmission electron microscope simulator. The phantom generator calculates the scattering potential of an atomic structure in aqueous buffer and allows the user to define the distribution of molecules in the simulated image. The simulator includes a well defined electron-specimen interaction model based on the scalar Schrödinger equation, the contrast transfer function for optics, and a noise model that includes shot noise as well as detector noise including detector blurring. To enable optimal performance, the simulation framework also includes a calibration protocol for setting simulation parameters. To test the accuracy of the new framework for simulation, we compare simulated images to experimental images recorded of the Tobacco Mosaic Virus (TMV) in vitreous ice. The simulated and experimental images show good agreement with respect to contrast variations depending on dose and defocus. Furthermore, random fluctuations present in experimental and simulated images exhibit similar statistical properties. The simulator has been designed to provide a platform for development of new instrumentation and image processing procedures in single particle electron microscopy, two-dimensional crystallography and electron tomography with well documented protocols and an open source code into which new improvements and extensions are easily incorporated. PMID:21631500

  10. Simulation study of electron response amplification in coherent electron cooling

    SciTech Connect

    Hao Y.; Litvinenko, V.N.

    2012-05-20

    In Coherent Electron Cooling (CEC), it is essential to study the amplification of electron response to a single ion in the FEL process, in order to proper align the electron beam and the ion beam in the kicker to maximize the cooling effect. In this paper, we use Genesis to simulate the amplified electron beam response of single ion in FEL amplification process, which acts as Green's function of the FEL amplifier.

  11. Electronics for Piezoelectric Smart Structures

    NASA Technical Reports Server (NTRS)

    Warkentin, D. J.; Tani, J.

    1997-01-01

    This paper briefly presents work addressing some of the basic considerations for the electronic components used in smart structures incorporating piezoelectric elements. After general remarks on the application of piezoelectric elements to the problem of structural vibration control, three main topics are described. Work to date on the development of techniques for embedding electronic components within structural parts is presented, followed by a description of the power flow and dissipation requirements of those components. Finally current work on the development of electronic circuits for use in an 'active wall' for acoustic noise is introduced.

  12. Electronic Neural-Network Simulator

    NASA Technical Reports Server (NTRS)

    Moopenn, Alex W.; Thakoor, Anilkumar P.; Lambe, John J.

    1988-01-01

    Experimental circuits faster than simulation programs run on digital computers. Serial shift register routes clock pulses C1 to neurons in sequence. Clock pulses C2 interrogate neurons. Neuron interconnection information stored in simulated synapses. Can be expanded to greater complexity.

  13. Ionization cross section data of nitrogen, methane, and propane for light ions and electrons and their suitability for use in track structure simulations

    NASA Astrophysics Data System (ADS)

    Bug, Marion U.; Gargioni, Elisabetta; Nettelbeck, Heidi; Baek, Woon Yong; Hilgers, Gerhard; Rosenfeld, Anatoly B.; Rabus, Hans

    2013-10-01

    Track structure Monte Carlo simulations are frequently applied in micro- and nanodosimetry to calculate the radiation transport in detail. The use of a well-validated set of cross section data in such simulation codes ensures accurate calculations of transport parameters, such as ionization yields. These cross section data are, however, scarce and often discrepant when measured by different groups. This work surveys literature data on ionization and charge-transfer cross sections of nitrogen, methane, and propane for electrons, protons, and helium particles, focusing on the energy range between 100 keV and 20 MeV. Based on the evaluated data, different models for the parametrization of the cross section data are implemented in the code ptra, developed for simulating proton and alpha particle transport in an ion-counting nanodosimeter. The suitability of the cross section data is investigated by comparing the calculated mean ionization cluster size and energy loss with experimental results in either nitrogen or propane. For protons, generally good agreement between measured and simulated data is found when the Rudd model is used in ptra. For alpha particles, however, a considerable influence of different parametrizations of cross sections for ionization and charge transfer is observed. The ptra code using the charge-transfer data is, nevertheless, successfully benchmarked by the experimental data for the calculation of nanodosimetric quantities, but remaining discrepancies still have to be further investigated (up to 13% lower energy loss and 19% lower mean ionization cluster size than in the experiment). A continuation of this work should investigate data for the energy loss per interaction as well as differential cross section data of nitrogen and propane. Interpolation models for ionization and charge-transfer data are proposed. The Barkas model, frequently used for a determination of the effective charge in the ionization cross section, significantly

  14. Ionization cross section data of nitrogen, methane, and propane for light ions and electrons and their suitability for use in track structure simulations.

    PubMed

    Bug, Marion U; Gargioni, Elisabetta; Nettelbeck, Heidi; Baek, Woon Yong; Hilgers, Gerhard; Rosenfeld, Anatoly B; Rabus, Hans

    2013-10-01

    Track structure Monte Carlo simulations are frequently applied in micro- and nanodosimetry to calculate the radiation transport in detail. The use of a well-validated set of cross section data in such simulation codes ensures accurate calculations of transport parameters, such as ionization yields. These cross section data are, however, scarce and often discrepant when measured by different groups. This work surveys literature data on ionization and charge-transfer cross sections of nitrogen, methane, and propane for electrons, protons, and helium particles, focusing on the energy range between 100 keV and 20 MeV. Based on the evaluated data, different models for the parametrization of the cross section data are implemented in the code ptra, developed for simulating proton and alpha particle transport in an ion-counting nanodosimeter. The suitability of the cross section data is investigated by comparing the calculated mean ionization cluster size and energy loss with experimental results in either nitrogen or propane. For protons, generally good agreement between measured and simulated data is found when the Rudd model is used in ptra. For alpha particles, however, a considerable influence of different parametrizations of cross sections for ionization and charge transfer is observed. The ptra code using the charge-transfer data is, nevertheless, successfully benchmarked by the experimental data for the calculation of nanodosimetric quantities, but remaining discrepancies still have to be further investigated (up to 13% lower energy loss and 19% lower mean ionization cluster size than in the experiment). A continuation of this work should investigate data for the energy loss per interaction as well as differential cross section data of nitrogen and propane. Interpolation models for ionization and charge-transfer data are proposed. The Barkas model, frequently used for a determination of the effective charge in the ionization cross section, significantly

  15. SIMULATING ACCELERATOR STRUCTURE OPERATION AT HIGH POWER

    SciTech Connect

    Ivanov, V

    2004-09-15

    The important limiting factors in high-gradient accelerator structure operation are dark current capture, RF breakdown and electron multipacting. These processes involve both primary and secondary electron field emission and produce plasma and X-rays. To better understand these phenomena, they have simulated dark current generation and transport in a linac structure and a square-bend waveguide, both high power tested at SLAC. For these simulations, they use the parallel, time-domain, unstructured-grid code Tau3P and the particle tracking module Track3P. In this paper, they present numerical results and their comparison with measurements on energy spectrum of electrons transmitted in a 30-cell structure and of X-rays emitted from the square-bend waveguide.

  16. Influence of Al substitution on the atomic and electronic structure of Si clusters by density functional theory and molecular dynamics simulations

    NASA Astrophysics Data System (ADS)

    Majumder, Chiranjib; Kulshreshtha, S. K.

    2004-03-01

    A systematic theoretical study of the equilibrium geometry and energetics of Sin and Sin-1Al clusters has been carried out using a combination of the density functional theory and molecular dynamics simulation under the local spin density (LSD) approximation. The lowest energy isomer thus obtained is further used to evaluate the total energy using ab initio quantum chemical technique at the second-order Møller-Plesset [MP2/6-31G(d)] level taking all electrons into account. Based on the comparative study between Sin and Sin-1Al clusters it is found that the ground-state geometries of the Sin-1Al clusters are almost similar to that of Sin clusters with the Al atom replacing one of the Si atoms with small local distortion. However, significant differences have been observed in their electronic structure and the fragmentation behavior. The average binding energies of the Sin and Sin-1Al clusters vary in a similar way with slightly higher values for the Sin clusters. Clusters of both these series with n=4,6,10 show higher stability as compared to its neighboring clusters. The dissociation energies calculated for Al and Si atoms suggest that the evaporation of an Al atom is easier than that of Si. However, a comparison of the dissociation energies of Si atoms from Sin and Sin-1Al clusters revealed that for n=4,6,10, the evaporation of Si atoms from the Sin-1Al cluster requires more energy than that of the corresponding Sin cluster implying an improvement in the bond strength between Si-Si bonds for these Sin-1Al clusters due to Al substitution in Sin. Finally, a good agreement of our results and the previously published results on Si clusters gives us the confidence to believe the good prediction of our results on the Sin-1Al clusters.

  17. Photoinduced reactions of both 2-formyl-2H-azirine and isoxazole: A theoretical study based on electronic structure calculations and nonadiabatic dynamics simulations.

    PubMed

    Cao, Jun

    2015-06-28

    In the present work, the combined electronic structure calculations and dynamics simulations have been performed to explore photocleavages of 2-formyl-2H-azirine and isoxazole in the gas phase and the subsequent rearrangement reactions. The carbonyl n → π(*) transition induces a cleavage of the C-N single bond of 2-formyl-2H-azirine to yield β-formylvinylnitrene in open-shell singlet state. However, the n → π(*) excitation of the imine chromophore results in a cleavage of the C-C single bond, producing a nitrile ylide intermediate through an internal conversion to the ground state. β-formylvinylnitrene and nitrile ylide with the carbonyl group are easily transformed into 2-formyl-2H-azirine and oxazole, respectively. The N-O bond cleavages on both S1((1)ππ(*)) and S2((1)nNπ(*)) of isoxazole are ultrafast processes, and they give products of 2-formyl-2H-azirine, 3-formylketenimine, HCN + CHCHO, and HCO + CHCHN. Both 2H-azirines and ketenimines were suggested to be formed from the triplet vinylnitrenes by intersystem crossing in the previous studies. However, our calculations show that the singlet β-formylvinylnitrene is responsible for the formation of 2-formyl-2H-azirine and 3-formylketenimine, and the singlet vinylnitrenes can play a key role in the photoinduced reactions of both 2H-azirines and isoxazoles. PMID:26133423

  18. Photoinduced reactions of both 2-formyl-2H-azirine and isoxazole: A theoretical study based on electronic structure calculations and nonadiabatic dynamics simulations

    SciTech Connect

    Cao, Jun

    2015-06-28

    In the present work, the combined electronic structure calculations and dynamics simulations have been performed to explore photocleavages of 2-formyl-2H-azirine and isoxazole in the gas phase and the subsequent rearrangement reactions. The carbonyl n → π{sup *} transition induces a cleavage of the C—N single bond of 2-formyl-2H-azirine to yield β-formylvinylnitrene in open-shell singlet state. However, the n → π{sup *} excitation of the imine chromophore results in a cleavage of the C—C single bond, producing a nitrile ylide intermediate through an internal conversion to the ground state. β-formylvinylnitrene and nitrile ylide with the carbonyl group are easily transformed into 2-formyl-2H-azirine and oxazole, respectively. The N—O bond cleavages on both S{sub 1}({sup 1}ππ{sup *}) and S{sub 2}({sup 1}n{sub N}π{sup *}) of isoxazole are ultrafast processes, and they give products of 2-formyl-2H-azirine, 3-formylketenimine, HCN + CHCHO, and HCO + CHCHN. Both 2H-azirines and ketenimines were suggested to be formed from the triplet vinylnitrenes by intersystem crossing in the previous studies. However, our calculations show that the singlet β-formylvinylnitrene is responsible for the formation of 2-formyl-2H-azirine and 3-formylketenimine, and the singlet vinylnitrenes can play a key role in the photoinduced reactions of both 2H-azirines and isoxazoles.

  19. QUEST: QUantum Electron Simulation Toolbox

    SciTech Connect

    Lee, Roger Che-Rung; Chiesa, Simone; Varney, Christopher N; Khatami, Ehsan; Bai, Zhaojun; D'Azevedo, Ed F; Jarrell, Mark; Maier, Thomas A; Savrasov, Sergey; Scalettar, Richard; Tomko, Karen

    2010-01-01

    QUEST is a part of the SciDAC project on next generation multi-scale quantum simulation software for strongly correlated materials. It is a Fortran 90/95 package that implements the determinant quantum Monte Carlo (DQMC) method for simulation of magnetic, superconducting, and metal-insulator transitions in model Hamiltonians. In this paper, we show how QUEST is capable of treating lattices of unprecedentedly large sizes and how this can be fruitful in the study of the physics of trapped fermionic system, in the development of more efficient solvers for Dynamical Mean Field Theory (DMFT) and as a tool to test and, in the future, improve diagrammatic approaches such as the Parquet approximation. We will also present a range of synergistic activities on the development of stable and robust numerical algorithms and hybrid granularity parallelization scheme that combines algorithmic and implementation techniques to high-performance DQMC simulation. The work reported here is a key step forward in achieving the goals of our SciDAC project.

  20. Simulated electron holography of PSD particles

    NASA Astrophysics Data System (ADS)

    Conbhuí, Pádraig Ó.; Williams, Wyn; Nagy, Les

    2016-04-01

    Electron holography is an experimental technique that is capable of observing magnetic microstructures on the same scale as can be determined using numerical modeling and thus bridge the gap between experimental measurements and theory. I will present a technique for simulating holographic images from the results of micromagnetic models and demonstrate an easily used tool for generating holograms on the fly in an interactive environment (ie in ParaView). Since holography flattens 3D information onto a 2D image, some useful information can be lost. By looking at some examples of holograms of interesting 3D magnetizations (ie PSD structures), particularly how they change as they're rotated, along with comparisons of different structures, I will examine what information can be retrieved and what might be lost. The existance of an external dipole can be indicative of an in-plane component of a seemingly out-of-plane vortex core. It is also seen, however, that two quite different structures (in this case a [111] vortex core and a [111] uniform magnetization) can sometimes be quite indistinguishable.

  1. VORPAL Simulations Relevant to Coherent Electron Cooling

    SciTech Connect

    Bell, G.I.; Bruhwiler, D.L.; Sobol, A.V.; Ben-Zvi, Ilan; Litvinenko, Vladimir; Derbenev, Yaroslav

    2008-07-01

    Coherent electron cooling (CEC)* combines the best features of electron cooling and stochastic cooling, via free-electron laser technology**, to offer the possibility of cooling high-energy hadron beams with order-of-magnitude shorter cooling times. Many technical difficulties must be resolved via full-scale 3D simulations, before the CEC concept can be validated experimentally. VORPAL is the ideal code for simulating the â modulatorâ and â kickerâ regions, where the electron and hadron beams will co-propagate as in a conventional electron cooling section. Unlike previous VORPAL simulations*** of electron cooling physics, where dynamical friction on the ions was the key metric, it is the details of the electron density wake driven by each ion in the modulator section that must be understood, followed by strong amplification in the FEL. We present some initial simulation results. In particular, we compare the semi-analytic binary collision model with electrostatic particle-in-cell (PIC).

  2. Theoretical electronic structure of structurally modified graphene

    NASA Astrophysics Data System (ADS)

    Dvorak, Marc David

    Graphene has emerged as a promising replacement for silicon in next-generation electronics and optoelectronic devices. If graphene is to be used in semiconductor devices, however, it must acquire an electronic band gap. Numerous approaches have been proposed to control the band gap of graphene, including the periodic patterning of defects. However, the mechanism for band gap opening and the associated physics in graphene patterned with defects remain unclear. Using both analytic theory and first-principles calculations, we show that periodic patterning of defects on graphene can open a large and tunable band gap, induce strong absorption peaks at optical wavelengths, and host a giant band gap quantum spin Hall phase. First, a geometric rule is analytically derived for the arrangements of defects that open a band gap in graphene, with one ninth of all possible patterns opening a band gap. Next, we perform ab-initio density functional calculations to compare the effects of structural vacancies, hexagonal BN dopants, and passivants on the electronic structure of graphene. Qualitatively, these three types of structural defects behave the same, with only slight differences in their resulting band structures. By adjusting the shape of structural defects, we show how to move the Dirac cones in reciprocal space in accordance with the tight-binding model for the anisotropic honeycomb lattice, while the fundamental mechanism for band gap opening remains the same. To quantitatively predict the band gap and optical properties of these materials, we employ many-body perturbation theory with Green's functions (GW/Bethe-Salpeter equation) to directly include electron-electron and electron-hole interactions. Structurally modified graphene shows a strong renormalization of the fundamental band gap over single particle descriptions, and a strong electron-hole interaction as indicated by strong exciton binding energies (> 0.5 eV). Finally, we show that structurally modified graphene

  3. Electronic structure and correlation effects in actinides

    SciTech Connect

    Albers, R.C.

    1998-12-01

    This report consists of the vugraphs given at a conference on electronic structure. Topics discussed are electronic structure, f-bonding, crystal structure, and crystal structure stability of the actinides and how they are inter-related.

  4. Electron Scattering and Nuclear Structure

    ERIC Educational Resources Information Center

    Trower, W. P.; Ficenec, J. R.

    1971-01-01

    Presents information about the nucleus gained by studies of electron scattering. Discusses what can be implied about the shape of the charge distribution, the nucleus positions, the vibrational modes of the nucleus, the momentum of the nucleus, and the granularity and core structures of the nucleus. (DS)

  5. Electronic Structure Principles and Aromaticity

    ERIC Educational Resources Information Center

    Chattaraj, P. K.; Sarkar, U.; Roy, D. R.

    2007-01-01

    The relationship between aromaticity and stability in molecules on the basis of quantities such as hardness and electrophilicity is explored. The findings reveal that aromatic molecules are less energetic, harder, less polarizable, and less electrophilic as compared to antiaromatic molecules, as expected from the electronic structure principles.

  6. Electronic structure of disordered conjugated polymers: Polythiophenes

    SciTech Connect

    Vukmirovic, Nenad; Wang, Lin-Wang

    2008-11-26

    Electronic structure of disordered semiconducting conjugated polymers was studied. Atomic structure was found from a classical molecular dynamics simulation and the charge patching method was used to calculate the electronic structure with the accuracy similar to the one of density functional theory in local density approximation. The total density of states, the local density of states at different points in the system and the wavefunctions of several states around the gap were calculated in the case of poly(3-hexylthiophene) (P3HT) and polythiophene (PT) systems to gain insight into the origin of disorder in the system, the degree of carrier localization and the role of chain interactions. The results indicated that disorder in the electronic structure of alkyl substituted polythiophenes comes from disorder in the conformation of individualchains, while in the case of polythiophene there is an additional contribution due to disorder in the electronic coupling between the chains. Each of the first several wavefunctions in the conduction and valence band of P3HT is localized over several rings of a single chain. It was shown that the localization can be caused in principle both by ring torsions and chain bending, however the effect of ring torsions is much stronger. PT wavefunctions are more complicated due to larger interchain electronic coupling and are not necessarily localized on a single chain.

  7. Electronic continuum model for molecular dynamics simulations.

    PubMed

    Leontyev, I V; Stuchebrukhov, A A

    2009-02-28

    A simple model for accounting for electronic polarization in molecular dynamics (MD) simulations is discussed. In this model, called molecular dynamics electronic continuum (MDEC), the electronic polarization is treated explicitly in terms of the electronic continuum (EC) approximation, while the nuclear dynamics is described with a fixed-charge force field. In such a force-field all atomic charges are scaled to reflect the screening effect by the electronic continuum. The MDEC model is rather similar but not equivalent to the standard nonpolarizable force-fields; the differences are discussed. Of our particular interest is the calculation of the electrostatic part of solvation energy using standard nonpolarizable MD simulations. In a low-dielectric environment, such as protein, the standard MD approach produces qualitatively wrong results. The difficulty is in mistreatment of the electronic polarizability. We show how the results can be much improved using the MDEC approach. We also show how the dielectric constant of the medium obtained in a MD simulation with nonpolarizable force-field is related to the static (total) dielectric constant, which includes both the nuclear and electronic relaxation effects. Using the MDEC model, we discuss recent calculations of dielectric constants of alcohols and alkanes, and show that the MDEC results are comparable with those obtained with the polarizable Drude oscillator model. The applicability of the method to calculations of dielectric properties of proteins is discussed. PMID:19256627

  8. MEIC Electron Cooling Simulation Using Betacool

    SciTech Connect

    Zhang, He; Zhang, Yuhong

    2013-12-01

    Electron cooling of ion beams is the most critical R&D issue in Jefferson Lab's MEIC design. In the ion collider ring, a bunched electron beam driven by an energy-recovery SRF linac assisted by a circulate ring will be employed to cool protons or ions with energies up to 100 GeV/u, a parameter regime that electron cooling has never been applied. It is essential to understand how efficient the electron cooling is, particularly in the high energy range, to confirm the feasibility of the design. Electron cooling is also important in LEIC design although the ion energy is 25 GeV/u, lower than MEIC. In this paper, we will present first results of the simulation studies of electron cooling processes in the collider ring of both MEIC and LEIC using BETACOOL code.

  9. Electric fields in Scanning Electron Microscopy simulations

    NASA Astrophysics Data System (ADS)

    Arat, K. T.; Bolten, J.; Klimpel, T.; Unal, N.

    2016-03-01

    The electric field distribution and charging effects in Scanning Electron Microscopy (SEM) were studied by extending a Monte-Carlo based SEM simulator by a fast and accurate multigrid (MG) based 3D electric field solver. The main focus is on enabling short simulation times with maintaining sufficient accuracy, so that SEM simulation can be used in practical applications. The implementation demonstrates a gain in computation speed, when compared to a Gauss-Seidel based reference solver is roughly factor of 40, with negligible differences in the result (~10-6 𝑉). In addition, the simulations were compared with experimental SEM measurements using also complex 3D sample, showing that i) the modelling of e-fields improves the simulation accuracy, and ii) multigrid method provide a significant benefit in terms of simulation time.

  10. Single Pass Electron Cooling Simulations for MEIC

    SciTech Connect

    Bell, G. I.; Pogorelov, I. V.; Schwartz, B. T.; Zhang, Yuhong; Zhang, He

    2013-12-01

    Cooling of medium energy protons is critical for the proposed Jefferson Lab Medium Energy Ion Collider (MEIC). We present simulations of electron cooling of protons up to 60 GeV. In the beam frame in which the proton and electrons are co-propagating, their motion is non-relativistic. We use a binary collision model which treats the cooling process as the sum of a large number of two-body collisions which are calculated exactly. This model can treat even very close collisions between an electron and ion with high accuracy. We also calculate dynamical friction using a delta-f PIC model. The code VSim (formerly Vorpal) is used to perform the simulations. We compare the friction rates with that obtained by a 3D integral over electron velocities which is used by BETACOOL.

  11. Power electronics system modeling and simulation

    SciTech Connect

    Lai, Jih-Sheng

    1994-12-31

    This paper introduces control system design based softwares, SIMNON and MATLAB/SIMULINK, for power electronics system simulation. A complete power electronics system typically consists of a rectifier bridge along with its smoothing capacitor, an inverter, and a motor. The system components, featuring discrete or continuous, linear or nonlinear, are modeled in mathematical equations. Inverter control methods,such as pulse-width-modulation and hysteresis current control, are expressed in either computer algorithms or digital circuits. After describing component models and control methods, computer programs are then developed for complete systems simulation. Simulation results are mainly used for studying system performances, such as input and output current harmonics, torque ripples, and speed responses. Key computer programs and simulation results are demonstrated for educational purposes.

  12. Graph-based linear scaling electronic structure theory

    NASA Astrophysics Data System (ADS)

    Niklasson, Anders M. N.; Mniszewski, Susan M.; Negre, Christian F. A.; Cawkwell, Marc J.; Swart, Pieter J.; Mohd-Yusof, Jamal; Germann, Timothy C.; Wall, Michael E.; Bock, Nicolas; Rubensson, Emanuel H.; Djidjev, Hristo

    2016-06-01

    We show how graph theory can be combined with quantum theory to calculate the electronic structure of large complex systems. The graph formalism is general and applicable to a broad range of electronic structure methods and materials, including challenging systems such as biomolecules. The methodology combines well-controlled accuracy, low computational cost, and natural low-communication parallelism. This combination addresses substantial shortcomings of linear scaling electronic structure theory, in particular with respect to quantum-based molecular dynamics simulations.

  13. Graph-based linear scaling electronic structure theory.

    PubMed

    Niklasson, Anders M N; Mniszewski, Susan M; Negre, Christian F A; Cawkwell, Marc J; Swart, Pieter J; Mohd-Yusof, Jamal; Germann, Timothy C; Wall, Michael E; Bock, Nicolas; Rubensson, Emanuel H; Djidjev, Hristo

    2016-06-21

    We show how graph theory can be combined with quantum theory to calculate the electronic structure of large complex systems. The graph formalism is general and applicable to a broad range of electronic structure methods and materials, including challenging systems such as biomolecules. The methodology combines well-controlled accuracy, low computational cost, and natural low-communication parallelism. This combination addresses substantial shortcomings of linear scaling electronic structure theory, in particular with respect to quantum-based molecular dynamics simulations. PMID:27334148

  14. Dynamical simulations of strongly correlated electron materials

    NASA Astrophysics Data System (ADS)

    Kress, Joel; Barros, Kipton; Batista, Cristian; Chern, Gia-Wei; Kotliar, Gabriel

    We present a formulation of quantum molecular dynamics that includes electron correlation effects via the Gutzwiller method. Our new scheme enables the study of the dynamical behavior of atoms and molecules with strong electron interactions. The Gutzwiller approach goes beyond the conventional mean-field treatment of the intra-atomic electron repulsion and captures crucial correlation effects such as band narrowing and electron localization. We use Gutzwiller quantum molecular dynamics to investigate the Mott transition in the liquid phase of a single-band metal and uncover intriguing structural and transport properties of the atoms.

  15. Electronic structure of black sodalite

    NASA Astrophysics Data System (ADS)

    Sankey, Otto F.; Demkov, Alexander A.; Lenosky, Thomas

    1998-06-01

    The electronic structure of black sodalite, Na8(AlSiO4)6, is determined in the local-spin-density approximation (LSDA). This structure has six Na atoms to compensate the six Al atoms, leaving two excess Na atoms. A band-gap electronic state is induced in the wide oxide gap by the excess sodium, and has ``particle in a box'' behavior. Magnetic orderings of these gap states are studied. Analytic models show that an antiferromagnetic ordering is lowest in energy in the LSDA. A self-consistent LSDA calculation shows the system to change from a metal to an antiferromagnetic insulator when spin orderings are allowed. Hopping and Hubbard-U parameters are estimated, and the many-body correlated Hubbard model is solved using a constrained path Monte Carlo technique, which again predicts the system to be antiferromagnetic with a Tc of order 50 K.

  16. Electronic structure of Calcium hexaborides

    SciTech Connect

    Lee, Byounghak; Wang, Lin-Wang

    2005-06-15

    We present a theoretical study of crystal and electronic structures of CaB6 within a screened-exchange local density approximation (sX-LDA). Our ab initio total energy calculations show that CaB6 is a semiconductor with a gap of >1.2 eV, in agreement with recent experimental observations. We show a very sensitive band gap dependence on the crystal internal parameter, which might partially explain the scatter of previous theoretical results. Our calculation demonstrates that it is essential to study this system simultaneously for both crystal structures and electronic properties, and that the sX-LDA provides an ideal method for this problem.

  17. Simulation of plasma double-layer structures

    NASA Technical Reports Server (NTRS)

    Borovsky, J. E.; Joyce, G.

    1982-01-01

    Electrostatic plasma double layers are numerically simulated by means of a magnetized 2 1/2 dimensional particle in cell method. The investigation of planar double layers indicates that these one dimensional potential structures are susceptible to periodic disruption by instabilities in the low potential plasmas. Only a slight increase in the double layer thickness with an increase in its obliqueness to the magnetic field is observed. Weak magnetization results in the double layer electric field alignment of accelerated particles and strong magnetization results in their magnetic field alignment. The numerical simulations of spatially periodic two dimensional double layers also exhibit cyclical instability. A morphological invariance in two dimensional double layers with respect to the degree of magnetization implies that the potential structures scale with Debye lengths rather than with gyroradii. Electron beam excited electrostatic electron cyclotron waves and (ion beam driven) solitary waves are present in the plasmas adjacent to the double layers.

  18. Exposure simulation of electron beam microcolumn lithography

    NASA Astrophysics Data System (ADS)

    Kim, Sang-Kon; Oh, Hye-Keun

    2004-05-01

    We propose an improved method to describe the electron-resist interaction based on Dill"s model for exposure simulation. For this purpose, Monte Carlo simulation was performed to obtain the energy intensity distribution in the chemically amplified resist. Tabulated Mott data for elastic scattering, Moller and Vriens cross sections for inelastic scattering, and Modified Bethe equation plus discrete energy loss for energy loss are used for the calculation of the energy intensity distribution. Through the electron-resist interaction, the energy intensity distribution changes resist components into the exposure production such as the photoacid concentration or the photoacid generator inside resists with various pattern shapes by using the modified Dill"s model. Our simulation profiles show a good agreement with experimental profiles.

  19. Structural and electronic properties of sodium nanoclusters

    NASA Astrophysics Data System (ADS)

    Perez, Luis A.; Reyes-Nava, Juan A.; Garzon, Ignacio L.

    2006-03-01

    Recent advances on mass selection of sodium nanoclusters and their characterization by photoemission electron spectroscopy [1] have given useful data for a variety of clusters sizes. These data may lead to assignments of the relevant structures by comparing the measured photoelectron spectra (PES) with the electronic density of states (DOS) obtained from DFT calculations. In this work, the lowest energy structures modeled by the many-body Gupta potential, are obtained by using molecular dynamics simulations for Nan (n= 178, 204, 271, 298-300, 309). DFT calculations were then performed for neutral, positively- and negatively-charged Nan clusters. A comparison between the DOS of clusters of the same size but different charge will be presented, as well as between the available experimental PES and the theoretical obtained DOS.[1] H. Haberland, T. Hippler, J. Donges, O. Kostko, M. Schmidt, B. von Issendorff, Phys. Rev. Lett. 94, 035701 (2005).

  20. Many-beam dynamical simulation of electron backscatter diffraction patterns.

    PubMed

    Winkelmann, Aimo; Trager-Cowan, Carol; Sweeney, Francis; Day, Austin P; Parbrook, Peter

    2007-01-01

    We present an approach for the simulation of complete electron backscatter diffraction (EBSD) patterns where the relative intensity distributions in the patterns are accurately reproduced. The Bloch wave theory is applied to describe the electron diffraction process. For the simulation of experimental patterns with a large field of view, a large number of reflecting planes has to be taken into account. This is made possible by the Bethe perturbation of weak reflections. Very good agreement is obtained for simulated and experimental patterns of gallium nitride GaN{0001} at 20kV electron energy. Experimental features like zone-axis fine structure and higher-order Laue zone rings are accurately reproduced. We discuss the influence of the diffraction of the incident beam in our experiment. PMID:17126489

  1. Hybrid (Kinetic Ion/Fluid Electron) Simulations of Reconnection Including Electron Pressure Anisotropy

    NASA Astrophysics Data System (ADS)

    Le, A.; Daughton, W. S.

    2015-12-01

    Fully kinetic simulations have shown that the structure of the thin current sheets that form during collisionless reconnection can fall into a variety of regimes depending on the electron pressure anisotropy [1]. Furthermore, recent two-fluid simulations with anisotropic electron equations of state appropriate for reconnection confirm that the electron pressure anisotropy may drive highly elongated current sheets in the reconnection exhaust [2]. While fully kinetic simulations are useful to model small regions of the Earth's magnetosphere, they are still far too expensive for global modeling. Thus, we have implemented the electron equations of state in the hybrid (kinetic ions and fluid electrons) code H3D [3], and initial 2D hybrid simulations of reconnection agree well with fully kinetic simulations. The updated hybrid code is a first step towards including electron anisotropy and full ion kinetics in global simulations of Earth's magnetosphere and laboratory experiments. [1] Le et al., Phys. Rev. Lett. 110, 135004 (2013)[2] Ohia et al., Phys. Rev. Lett. 109, 115004 (2012) [3] Karimabadi et al., Phys. Plasmas 21, 062308 (2014)

  2. Simulating Nuclear and Electronic Quantum Effects in Enzymes.

    PubMed

    Wang, L; Isborn, C M; Markland, T E

    2016-01-01

    An accurate treatment of the structures and dynamics that lead to enhanced chemical reactivity in enzymes requires explicit treatment of both electronic and nuclear quantum effects. The former can be captured in ab initio molecular dynamics (AIMD) simulations, while the latter can be included by performing ab initio path integral molecular dynamics (AI-PIMD) simulations. Both AIMD and AI-PIMD simulations have traditionally been computationally prohibitive for large enzymatic systems. Recent developments in streaming computer architectures and new algorithms to accelerate path integral simulations now make these simulations practical for biological systems, allowing elucidation of enzymatic reactions in unprecedented detail. In this chapter, we summarize these recent developments and discuss practical considerations for applying AIMD and AI-PIMD simulations to enzymes. PMID:27498646

  3. Structural Dynamics of Electronic Systems

    NASA Astrophysics Data System (ADS)

    Suhir, E.

    2013-03-01

    The published work on analytical ("mathematical") and computer-aided, primarily finite-element-analysis (FEA) based, predictive modeling of the dynamic response of electronic systems to shocks and vibrations is reviewed. While understanding the physics of and the ability to predict the response of an electronic structure to dynamic loading has been always of significant importance in military, avionic, aeronautic, automotive and maritime electronics, during the last decade this problem has become especially important also in commercial, and, particularly, in portable electronics in connection with accelerated testing of various surface mount technology (SMT) systems on the board level. The emphasis of the review is on the nonlinear shock-excited vibrations of flexible printed circuit boards (PCBs) experiencing shock loading applied to their support contours during drop tests. At the end of the review we provide, as a suitable and useful illustration, the exact solution to a highly nonlinear problem of the dynamic response of a "flexible-and-heavy" PCB to an impact load applied to its support contour during drop testing.

  4. Xyce(™) Parallel Electronic Simulator

    Energy Science and Technology Software Center (ESTSC)

    2013-10-03

    The Xyce Parallel Electronic Simulator simulates electronic circuit behavior in DC, AC, HB, MPDE and transient mode using standard analog (DAE) and/or device (PDE) device models including several age and radiation aware devices. It supports a variety of computing platforms (both serial and parallel) computers. Lastly, it uses a variety of modern solution algorithms dynamic parallel load-balancing and iterative solvers.! ! Xyce is primarily used to simulate the voltage and current behavior of a circuitmore » network (a network of electronic devices connected via a conductive network). As a tool, it is mainly used for the design and analysis of electronic circuits.! ! Kirchoff's conservation laws are enforced over a network using modified nodal analysis. This results in a set of differential algebraic equations (DAEs). The resulting nonlinear problem is solved iteratively using a fully coupled Newton method, which in turn results in a linear system that is solved by either a standard sparse-direct solver or iteratively using Trilinos linear solver packages, also developed at Sandia National Laboratories.« less

  5. Xyce(™) Parallel Electronic Simulator

    SciTech Connect

    2013-10-03

    The Xyce Parallel Electronic Simulator simulates electronic circuit behavior in DC, AC, HB, MPDE and transient mode using standard analog (DAE) and/or device (PDE) device models including several age and radiation aware devices. It supports a variety of computing platforms (both serial and parallel) computers. Lastly, it uses a variety of modern solution algorithms dynamic parallel load-balancing and iterative solvers.! ! Xyce is primarily used to simulate the voltage and current behavior of a circuit network (a network of electronic devices connected via a conductive network). As a tool, it is mainly used for the design and analysis of electronic circuits.! ! Kirchoff's conservation laws are enforced over a network using modified nodal analysis. This results in a set of differential algebraic equations (DAEs). The resulting nonlinear problem is solved iteratively using a fully coupled Newton method, which in turn results in a linear system that is solved by either a standard sparse-direct solver or iteratively using Trilinos linear solver packages, also developed at Sandia National Laboratories.

  6. Electronic structure of graphite oxide

    NASA Astrophysics Data System (ADS)

    Jeong, Hae Kyung; Yang, Cheolsoo; Kim, Bong Soo; Kim, Ki-Jeong

    2011-03-01

    We have investigated the electronic structure of graphite oxide by photoelectron spectroscopy at the Pohang Accelerator Laboratory, Korea. The typical sp 2 hybridization states found in graphite were also seen in graphite oxide. However, the π state disappeared near the Fermi level because of bonding between the π and oxygen-related states originating from graphite oxide, indicating electron transfer from graphite to oxygen and resulting in a downward shift of the highest occupied molecular orbital (HOMO) state to higher binding energies. The band gap opening increased to about 1.8 eV, and additional oxygen-related peaks were observed at 8.5 and 27 eV. This research was supported by the Basic Science Program through the National Research Foundation of Korea (NRF), funded by the Ministry of Education, Science and Technology (2010-0004592), and partly by the MEST (2009-0087138). Experiments at the PLS were supported in part by POSTECH and MEST.

  7. Secondary electron emission from Martian soil simulant

    NASA Astrophysics Data System (ADS)

    Pavlů, J.; Beránek, M.; Vaverka, J.; Å afránková, J.; Němeček, Z.; Richterová, I.

    2014-01-01

    In the recent years, growing interest in dust charging physics is connected with several lander missions running on or planned to the Moon, Mars, and Mercury for a near future. In support of these missions, laboratory simulations are a potential tool to optimize in situ exploration and measurements. In the paper, we have investigated electrical properties of a Martian soil simulant prepared at the Johnson Space Center under name JSC Mars-1 using the dust charging experiment when a single dust grain is trapped in a vacuum chamber and its secondary electron emission is studied. The exposure of the grain to the electron beam revealed that the grain surface potential is low and generally determined by a mean atomic number of the grain material at a low-energy range (<1 keV), whereas it can reach a limit of the field ion emission being irradiated by more energetic electrons. A comparison of model and experimental results reveals an influence of the grain shape and size predominantly in the range of higher (>2 keV) electron energies. We discuss possible implications of the secondary electron emission for the presence of lightnings on Mars.

  8. Electronic instrumentation for smart structures

    NASA Astrophysics Data System (ADS)

    Blanar, George J.

    1995-04-01

    The requirements of electronic instrumentation for smart structures are similar to those of data acquisition systems at our national particle physics laboratories. Modern high energy and heavy ion physics experiments may have tens of thousands of channels of data sources producing data that must be converted to digital form, compacted, stored and interpreted. In parallel, multiple sensors distributed in and around smart structures generate either binary or analog signals that are voltage, charge, or time like in their information content. In all cases, they must be transmitted, converted and preserved into a unified digital format for real-time processing. This paper will review the current status of practical large scale electronic measurement systems with special attention to architectures and physical organization. Brief surveys of the current state of the art will include preamplifiers and amplifiers, comparators and discriminators, voltage or charge analog-to-digital converters, time internal meters or time-to-digital converters, and finally, counting or scalar systems. The paper will conclude by integrating all of these ideas in a concept for an all-digital readout of a smart structure using the latest techniques used in physics research today.

  9. Xyce parallel electronic simulator release notes.

    SciTech Connect

    Keiter, Eric Richard; Hoekstra, Robert John; Mei, Ting; Russo, Thomas V.; Schiek, Richard Louis; Thornquist, Heidi K.; Rankin, Eric Lamont; Coffey, Todd Stirling; Pawlowski, Roger Patrick; Santarelli, Keith R.

    2010-05-01

    The Xyce Parallel Electronic Simulator has been written to support, in a rigorous manner, the simulation needs of the Sandia National Laboratories electrical designers. Specific requirements include, among others, the ability to solve extremely large circuit problems by supporting large-scale parallel computing platforms, improved numerical performance and object-oriented code design and implementation. The Xyce release notes describe: Hardware and software requirements New features and enhancements Any defects fixed since the last release Current known defects and defect workarounds For up-to-date information not available at the time these notes were produced, please visit the Xyce web page at http://www.cs.sandia.gov/xyce.

  10. Testing gyrokinetic simulations of electron turbulence

    NASA Astrophysics Data System (ADS)

    Holland, C.; DeBoo, J. C.; Rhodes, T. L.; Schmitz, L.; Hillesheim, J. C.; Wang, G.; White, A. E.; Austin, M. E.; Doyle, E. J.; Peebles, W. A.; Petty, C. C.; Zeng, L.; Candy, J.

    2012-06-01

    An extensive set of tests comparing gyrokinetic predictions of temperature-gradient driven electron turbulence to power balance transport analyses and fluctuation measurements are presented. These tests use data from an L-mode validation study on the DIII-D tokamak (Luxon 2002 Nucl. Fusion 42 614) in which the local value of a/L_{T_e } =-(a/T_e )(dT_e /dr) is varied by modulated electron cyclotron heating; the GYRO code (Candy and Waltz 2003 J. Comput. Phys. 186 545) is used to make the gyrokinetic predictions. Using a variety of novel measures, both local and global nonlinear simulations are shown to predict key characteristics of the electron energy flux Qe and long-wavelength (low-k) Te fluctuations, but systematically underpredict (by roughly a factor of two) the ion energy flux Qi. A new synthetic diagnostic for comparison to intermediate wavelength Doppler backscattering measurements is presented, and used to compare simulation predictions against experiment. In contrast to the agreement observed in the low-k Te fluctuation comparisons, little agreement is found between the predicted and measured intermediate-k density fluctuation responses. The results presented in this paper significantly expand upon those previously reported in DeBoo et al (2010 Phys. Plasmas 17 056105), comparing transport and multiple turbulence predictions from numerically converged local and global simulations for all four experimental heating configurations (instead of only fluxes and low-k Te fluctuations for one condition) to measurements and power balance analyses.

  11. Electronic structure of lithium amide

    NASA Astrophysics Data System (ADS)

    Kamakura, N.; Takeda, Y.; Saitoh, Y.; Yamagami, H.; Tsubota, M.; Paik, B.; Ichikawa, T.; Kojima, Y.; Muro, T.; Kato, Y.; Kinoshita, T.

    2011-01-01

    The electronic structure of the insulator lithium amide (LiNH2), which is a lightweight complex hydride being considered as a high-capacity hydrogen storage material, is investigated by N 1s soft x-ray emission spectroscopy (XES) and absorption spectroscopy (XAS). The XES and XAS spectra show a band gap between the valence and conduction bands. The valence band in the XES spectrum consists of three peaks, which extend up to ~-8 eV from the valence band top. The band calculation within the local-density approximation (LDA) for LiNH2shows energetically separated three peaks in the occupied N 2p partial density of states (pDOS) and the band gap. The energy distribution of three peaks in the XES spectrum agrees with that in the calculated pDOS except for the peak at the highest binding energy, which is attributed to the strongly hybridized state between N 2p and H 1s. The XES experiment has clarified that the strongly hybridized state with H 1s in LiNH2is located at binding energy higher than that of the LDA calculation, while the overall feature of the electronic structure of LiNH2experimentally obtained by XES and XAS is consistent with the calculated result.

  12. Xyce parallel electronic simulator : reference guide.

    SciTech Connect

    Mei, Ting; Rankin, Eric Lamont; Thornquist, Heidi K.; Santarelli, Keith R.; Fixel, Deborah A.; Coffey, Todd Stirling; Russo, Thomas V.; Schiek, Richard Louis; Warrender, Christina E.; Keiter, Eric Richard; Pawlowski, Roger Patrick

    2011-05-01

    This document is a reference guide to the Xyce Parallel Electronic Simulator, and is a companion document to the Xyce Users Guide. The focus of this document is (to the extent possible) exhaustively list device parameters, solver options, parser options, and other usage details of Xyce. This document is not intended to be a tutorial. Users who are new to circuit simulation are better served by the Xyce Users Guide. The Xyce Parallel Electronic Simulator has been written to support, in a rigorous manner, the simulation needs of the Sandia National Laboratories electrical designers. It is targeted specifically to run on large-scale parallel computing platforms but also runs well on a variety of architectures including single processor workstations. It also aims to support a variety of devices and models specific to Sandia needs. This document is intended to complement the Xyce Users Guide. It contains comprehensive, detailed information about a number of topics pertinent to the usage of Xyce. Included in this document is a netlist reference for the input-file commands and elements supported within Xyce; a command line reference, which describes the available command line arguments for Xyce; and quick-references for users of other circuit codes, such as Orcad's PSpice and Sandia's ChileSPICE.

  13. Xyce parallel electronic simulator : users' guide.

    SciTech Connect

    Mei, Ting; Rankin, Eric Lamont; Thornquist, Heidi K.; Santarelli, Keith R.; Fixel, Deborah A.; Coffey, Todd Stirling; Russo, Thomas V.; Schiek, Richard Louis; Warrender, Christina E.; Keiter, Eric Richard; Pawlowski, Roger Patrick

    2011-05-01

    This manual describes the use of the Xyce Parallel Electronic Simulator. Xyce has been designed as a SPICE-compatible, high-performance analog circuit simulator, and has been written to support the simulation needs of the Sandia National Laboratories electrical designers. This development has focused on improving capability over the current state-of-the-art in the following areas: (1) Capability to solve extremely large circuit problems by supporting large-scale parallel computing platforms (up to thousands of processors). Note that this includes support for most popular parallel and serial computers; (2) Improved performance for all numerical kernels (e.g., time integrator, nonlinear and linear solvers) through state-of-the-art algorithms and novel techniques. (3) Device models which are specifically tailored to meet Sandia's needs, including some radiation-aware devices (for Sandia users only); and (4) Object-oriented code design and implementation using modern coding practices that ensure that the Xyce Parallel Electronic Simulator will be maintainable and extensible far into the future. Xyce is a parallel code in the most general sense of the phrase - a message passing parallel implementation - which allows it to run efficiently on the widest possible number of computing platforms. These include serial, shared-memory and distributed-memory parallel as well as heterogeneous platforms. Careful attention has been paid to the specific nature of circuit-simulation problems to ensure that optimal parallel efficiency is achieved as the number of processors grows. The development of Xyce provides a platform for computational research and development aimed specifically at the needs of the Laboratory. With Xyce, Sandia has an 'in-house' capability with which both new electrical (e.g., device model development) and algorithmic (e.g., faster time-integration methods, parallel solver algorithms) research and development can be performed. As a result, Xyce is a unique

  14. Electron Energy Loss Spectroscopy of a Chiral Plasmonic Structure

    NASA Astrophysics Data System (ADS)

    Paterson, G. W.; Karimullah, A.; Williamson, SDR; Kadodwala, M.; MacLaren, D. A.

    2015-10-01

    A detailed analysis of the plasmonic excitations within a nanopatterned gold chiral biosensor element, measured by scanning transmission electron microscopy electron energy loss spectroscopy, is presented. We discuss aspects of data acquisition, processing, analysis and simulation. The localised surface plasmonic resonance modes in the structure are extracted using non-negative matrix factorisation and we use simulations to correlate notable deviations from the idealised spectrum to nanometric fabrication imperfections. The methodology presented has wide applicability to a variety of metamaterials.

  15. Measurements and simulations of seeded electron microbunches with collective effects

    NASA Astrophysics Data System (ADS)

    Hacker, K.; Molo, R.; Khan, S.; Lazzarino, L. L.; Lechner, C.; Maltezopoulos, Th.; Plath, T.; Rossbach, J.; Ackermann, S.; Bödewadt, J.; Dohlus, M.; Ekanayake, N.; Laarmann, T.; Schlarb, H.

    2015-09-01

    Measurements of the longitudinal phase-space distributions of electron bunches seeded with an external laser were done in order to study the impact of collective effects on seeded microbunches in free-electron lasers. When the collective effects of Coulomb forces in a drift space and coherent synchrotron radiation in a chicane are considered, velocity bunching of a seeded microbunch appears to be a viable alternative to compression with a magnetic chicane under high-gain harmonic generation seeding conditions. Measurements of these effects on seeded electron microbunches were performed with a rf deflecting structure and a dipole magnet which streak out the electron bunch for single-shot images of the longitudinal phase-space distribution. Particle tracking simulations in 3D predicted the compression dynamics of the seeded microbunches with collective effects.

  16. Final Scientific/Technical Report for "Role of Electron Kinetic Effects on the Macroscopic Structure and Evolution of Collisionless Reconnection in Simulations with Open Boundary Conditions"

    SciTech Connect

    Scudder, Jack

    2011-02-04

    The final years of this grant have been dedicated to diagnosing the observable properties of Collisionless Magnetic Reconnection (CMR) as disclosed by the open boundary condition PIC simulations developed under this grant. Particular attention has focussed on identifying the Electron Diffusion Region (EDR), the short scale domain where the process is thought to be enabled. The critical issue has been the need for experimental closure for CMR that is widely invoked in astrophysics, but has actually rather little direct, incontrovertible evidence for its involvement. This difficulty arises because CMR is about topology change of the magnetic field - a concept that is not conducive to single, or even few point correlations as are beginning to be possible with spacecraft armada, like Cluster or the planned Magnetospheric Multi-Scale (MMS) mission to be launched in 2014. Alternate formulations about the time rate of magnetic flux inventoried by a moving observer, reformulate the needed evidence in terms of the curl of various weak vector fields, such as E+UexB, that is zero in ideal MHD. To sense E+UexB from space measurements is already a heroic task. The curl of such a small vector field is outside the domain of the possible.

  17. Aircraft Electronics Maintenance Training Simulator. Curriculum Outlines.

    ERIC Educational Resources Information Center

    Blackhawk Technical Coll., Janesville, WI.

    Instructional materials are provided for nine courses in an aircraft electronics maintenance training program. Courses are as follows: aviation basic electricity, direct current and alternating current electronics, basic avionic installations, analog electronics, digital electronics, microcomputer electronics, radio communications, aircraft…

  18. The Xyce Parallel Electronic Simulator - An Overview

    SciTech Connect

    HUTCHINSON,SCOTT A.; KEITER,ERIC R.; HOEKSTRA,ROBERT J.; WATTS,HERMAN A.; WATERS,ARLON J.; SCHELLS,REGINA L.; WIX,STEVEN D.

    2000-12-08

    The Xyce{trademark} Parallel Electronic Simulator has been written to support the simulation needs of the Sandia National Laboratories electrical designers. As such, the development has focused on providing the capability to solve extremely large circuit problems by supporting large-scale parallel computing platforms (up to thousands of processors). In addition, they are providing improved performance for numerical kernels using state-of-the-art algorithms, support for modeling circuit phenomena at a variety of abstraction levels and using object-oriented and modern coding-practices that ensure the code will be maintainable and extensible far into the future. The code is a parallel code in the most general sense of the phrase--a message passing parallel implementation--which allows it to run efficiently on the widest possible number of computing platforms. These include serial, shared-memory and distributed-memory parallel as well as heterogeneous platforms. Furthermore, careful attention has been paid to the specific nature of circuit-simulation problems to ensure that optimal parallel efficiency is achieved even as the number of processors grows.

  19. Fractal electronic devices: simulation and implementation.

    PubMed

    Fairbanks, M S; McCarthy, D N; Scott, S A; Brown, S A; Taylor, R P

    2011-09-01

    Many natural structures have fractal geometries that exhibit useful functional properties. These properties, which exploit the recurrence of patterns at increasingly small scales, are often desirable in applications and, consequently, fractal geometry is increasingly employed in diverse technologies ranging from radio antennae to storm barriers. In this paper, we explore the application of fractal geometry to electrical devices. First, we lay the foundations for the implementation of fractal devices by considering diffusion-limited aggregation (DLA) of atomic clusters. Under appropriate growth conditions, atomic clusters of various elements form fractal patterns driven by DLA. We perform a fractal analysis of both simulated and physical devices to determine their spatial scaling properties and demonstrate their potential as fractal circuit elements. Finally, we simulate conduction through idealized and DLA fractal devices and show that their fractal scaling properties generate novel, nonlinear conduction properties in response to depletion by electrostatic gates. PMID:21841218

  20. Fractal electronic devices: simulation and implementation

    NASA Astrophysics Data System (ADS)

    Fairbanks, M. S.; McCarthy, D. N.; Scott, S. A.; Brown, S. A.; Taylor, R. P.

    2011-09-01

    Many natural structures have fractal geometries that exhibit useful functional properties. These properties, which exploit the recurrence of patterns at increasingly small scales, are often desirable in applications and, consequently, fractal geometry is increasingly employed in diverse technologies ranging from radio antennae to storm barriers. In this paper, we explore the application of fractal geometry to electrical devices. First, we lay the foundations for the implementation of fractal devices by considering diffusion-limited aggregation (DLA) of atomic clusters. Under appropriate growth conditions, atomic clusters of various elements form fractal patterns driven by DLA. We perform a fractal analysis of both simulated and physical devices to determine their spatial scaling properties and demonstrate their potential as fractal circuit elements. Finally, we simulate conduction through idealized and DLA fractal devices and show that their fractal scaling properties generate novel, nonlinear conduction properties in response to depletion by electrostatic gates.

  1. Towards scalable electronic structure calculations for alloys

    SciTech Connect

    Stocks, G.M.; Nicholson, D.M.C.; Wang, Y.; Shelton, W.A.; Szotek, Z.; Temmermann, W.M.

    1994-06-01

    A new approach to calculating the properties of large systems within the local density approximation (LDA) that offers the promise of scalability on massively parallel supercomputers is outlined. The electronic structure problem is formulated in real space using multiple scattering theory. The standard LDA algorithm is divided into two parts. Firstly, finding the self-consistent field (SCF) electron density, Secondly, calculating the energy corresponding to the SCF density. We show, at least for metals and alloys, that the former problem is easily solved using real space methods. For the second we take advantage of the variational properties of a generalized Harris-Foulkes free energy functional, a new conduction band Fermi function, and a fictitious finite electron temperature that again allow us to use real-space methods. Using a compute-node {R_arrow} atom equivalence the new method is naturally highly parallel and leads to O(N) scaling where N is the number of atoms making up the system. We show scaling data gathered on the Intel XP/S 35 Paragon for systems up to 512-atoms/simulation cell. To demonstrate that we can achieve metallurgical-precision, we apply the new method to the calculation the energies of disordered CuO{sub 0.5}Zn{sub 0.5} alloys using a large random sample.

  2. Electron heat transport from stochastic fields in gyrokinetic simulations

    SciTech Connect

    Wang, E.; Nevins, W. M.; Candy, J.; Hatch, D.; Terry, P.; Guttenfelder, W.

    2011-05-15

    GYRO is used to examine the perturbed magnetic field structure generated by electromagnetic gyrokinetic simulations of the CYCLONE base case as {beta}{sub e} is varied from 0.1% to 0.7%, as investigated by J. Candy [Phys. Plasmas 12, 072307 (2005)]. Poincare surface of section plots obtained from integrating the self-consistent magnetic field demonstrates widespread stochasticity for all nonzero values of {beta}{sub e}. Despite widespread stochasticity of the perturbed magnetic fields, no significant increase in electron transport is observed. The magnetic diffusion, d{sub m}[A. B. Rechester and M. N. Rosenbluth, Phys. Rev. Lett 40, 38 (1978)], is used to quantify the degree of stochasticity and related to the electron heat transport for hundreds of time slices in each simulation.

  3. Electronic structure of herbicides: Atrazine and bromoxynil

    NASA Astrophysics Data System (ADS)

    Novak, Igor; Kovač, Branka

    2011-06-01

    The electronic structures of herbicides atrazine and bromoxynil have been investigated by UV photoelectron spectroscopy (UPS), quantum chemical calculations and comparison with X-ray diffraction, molecular docking and molecular dynamics studies. Their electronic and molecular structures are discussed in the context of their biological activity. This is the first report which correlates the molecular mechanism of biological activity of these herbicides with their experimentally determined electronic and molecular structures.

  4. 3-D simulation of nanopore structure for DNA sequencing.

    PubMed

    Park, Jun-Mo; Pak, Y Eugene; Chun, Honggu; Lee, Jong-Ho

    2012-07-01

    In this paper, we propose a method for simulating nanopore structure by using conventional 3-D simulation tool to mimic the I-V behavior of the nanopore structure. In the simulation, we use lightly doped silicon for ionic solution where some parameters like electron affinity and dielectric constant are fitted to consider the ionic solution. By using this method, we can simulate the I-V behavior of nanopore structure depending on the location and the size of the sphere shaped silicon oxide which is considered to be an indicator of a DNA base. In addition, we simulate an Ionic Field Effect Transistor (IFET) which has basically the nanopore structure, and show that the simulated curves follow sufficiently the I-V behavior of the measurement data. Therefore, we think it is reasonable to apply parameter modeling mentioned above to simulate nanopore structure. The key idea is to modify electron affinity of silicon which is used to mimic the KCl solution to avoid band bending and depletion inside the nanopore. We could efficiently utilize conventional 3-D simulation tool to simulate the I-V behavior of nanopore structures. PMID:22966538

  5. Kinetic effects on robustness of electron magnetohydrodynamic structures

    SciTech Connect

    Hata, M.; Sakagami, H.; Das, A.

    2013-04-15

    Following recent remarkable progress in the development of high-power short-pulse lasers, exploration is ongoing into hitherto unknown phenomena at fast time scales of electrons, the understanding of which is becoming crucial. For a simplified description of such phenomena, the Electron Magnetohydrodynamics (EMHDs) fluid description is often adopted. For the possibility of electron transport in high-density plasma, exact solutions of the EMHD model in the form of electron vortex currents, together with their associated magnetic fields, have been considered. However, the fluid EMHD model does not incorporate kinetic effects. Here, the finite Larmor radius effects owing to a finite electron temperature on the robustness of the exact EMHD structures are investigated using two-dimensional particle-in-cell simulations. It is found that larger EMHD vortex structures can sustain themselves for long periods, even in high temperature plasma; however, sustaining structures at higher temperatures tends to be difficult. With increasing temperature, electrons with finite Larmor radii become disengaged from the localized region. It is also shown that structures localized in smaller regions are more difficult to sustain. A quantitative criterion in terms of the structure size and Larmor radius has been established by simulations over a wide range of parameters. Finally, we conclude that a structure, larger than about eight times the typical Larmor radius at r=R, could form and exist even under the effects of finite electron temperature.

  6. Theory and simulations of electron vortices generated by magnetic pushing

    NASA Astrophysics Data System (ADS)

    Richardson, A. S.; Angus, J. R.; Swanekamp, S. B.; Ottinger, P. F.; Schumer, J. W.

    2013-08-01

    Vortex formation and propagation are observed in kinetic particle-in-cell (PIC) simulations of magnetic pushing in the plasma opening switch. These vortices are studied here within the electron-magnetohydrodynamic (EMHD) approximation using detailed analytical modeling. PIC simulations of these vortices have also been performed. Strong v ×B forces in the vortices give rise to significant charge separation, which necessitates the use of the EMHD approximation in which ions are fixed and the electrons are treated as a fluid. A semi-analytic model of the vortex structure is derived, and then used as an initial condition for PIC simulations. Density-gradient-dependent vortex propagation is then examined using a series of PIC simulations. It is found that the vortex propagation speed is proportional to the Hall speed vHall≡cB0/4πneeLn. When ions are allowed to move, PIC simulations show that the electric field in the vortex can accelerate plasma ions, which leads to dissipation of the vortex. This electric field contributes to the separation of ion species that has been observed to occur in pulsed-power experiments with a plasma-opening switch.

  7. Stochastic simulation of electron avalanches on supercomputers

    SciTech Connect

    Rogasinsky, S. V.; Marchenko, M. A.

    2014-12-09

    In the paper, we present a three-dimensional parallel Monte Carlo algorithm named ELSHOW which is developed for simulation of electron avalanches in gases. Parallel implementation of the ELSHOW was made on supercomputers with different architectures (massive parallel and hybrid ones). Using the ELSHOW, calculations of such integral characteristics as the number of particles in an avalanche, the coefficient of impact ionization, the drift velocity, and the others were made. Also, special precise computations were made to select an appropriate size of the time step using the technique of dependent statistical tests. Particularly, the algorithm consists of special methods of distribution modeling, a lexicographic implementation scheme for “branching” of trajectories, justified estimation of functionals. A comparison of the obtained results for nitrogen with previously published theoretical and experimental data was made.

  8. Electron vortex magnetic holes: A nonlinear coherent plasma structure

    NASA Astrophysics Data System (ADS)

    Haynes, Christopher T.; Burgess, David; Camporeale, Enrico; Sundberg, Torbjorn

    2015-01-01

    We report the properties of a novel type of sub-proton scale magnetic hole found in two dimensional particle-in-cell simulations of decaying turbulence with a guide field. The simulations were performed with a realistic value for ion to electron mass ratio. These structures, electron vortex magnetic holes (EVMHs), have circular cross-section. The magnetic field depression is associated with a diamagnetic azimuthal current provided by a population of trapped electrons in petal-like orbits. The trapped electron population provides a mean azimuthal velocity and since trapping preferentially selects high pitch angles, a perpendicular temperature anisotropy. The structures arise out of initial perturbations in the course of the turbulent evolution of the plasma, and are stable over at least 100 electron gyroperiods. We have verified the model for the EVMH by carrying out test particle and PIC simulations of isolated structures in a uniform plasma. It is found that (quasi-)stable structures can be formed provided that there is some initial perpendicular temperature anisotropy at the structure location. The properties of these structures (scale size, trapped population, etc.) are able to explain the observed properties of magnetic holes in the terrestrial plasma sheet. EVMHs may also contribute to turbulence properties, such as intermittency, at short scale lengths in other astrophysical plasmas.

  9. Electron vortex magnetic holes: A nonlinear coherent plasma structure

    SciTech Connect

    Haynes, Christopher T. Burgess, David; Sundberg, Torbjorn; Camporeale, Enrico

    2015-01-15

    We report the properties of a novel type of sub-proton scale magnetic hole found in two dimensional particle-in-cell simulations of decaying turbulence with a guide field. The simulations were performed with a realistic value for ion to electron mass ratio. These structures, electron vortex magnetic holes (EVMHs), have circular cross-section. The magnetic field depression is associated with a diamagnetic azimuthal current provided by a population of trapped electrons in petal-like orbits. The trapped electron population provides a mean azimuthal velocity and since trapping preferentially selects high pitch angles, a perpendicular temperature anisotropy. The structures arise out of initial perturbations in the course of the turbulent evolution of the plasma, and are stable over at least 100 electron gyroperiods. We have verified the model for the EVMH by carrying out test particle and PIC simulations of isolated structures in a uniform plasma. It is found that (quasi-)stable structures can be formed provided that there is some initial perpendicular temperature anisotropy at the structure location. The properties of these structures (scale size, trapped population, etc.) are able to explain the observed properties of magnetic holes in the terrestrial plasma sheet. EVMHs may also contribute to turbulence properties, such as intermittency, at short scale lengths in other astrophysical plasmas.

  10. Simulation of the Band Structure of Graphene and Carbon Nanotube

    NASA Astrophysics Data System (ADS)

    Mina, Aziz N.; Awadallah, Attia A.; Phillips, Adel H.; Ahmed, Riham R.

    2012-02-01

    Simulation technique has been performed to simulate the band structure of both graphene and carbon nanotube. Accordingly, the dispersion relations for graphene and carbon nanotube are deduced analytically, using the tight binding model & LCAO scheme. The results from the simulation of the dispersion relation of both graphene and carbon nanotube were found to be consistent with those in the literature which indicates the correctness of the process of simulation technique. The present research is very important for tailoring graphene and carbon nanotube with specific band structure, in order to satisfy the required electronic properties of them.

  11. Electronic correlation contributions to structural energies

    NASA Astrophysics Data System (ADS)

    Haydock, Roger

    2015-03-01

    The recursion method is used to calculate electronic excitation spectra including electron-electron interactions within the Hubbard model. The effects of correlation on structural energies are then obtained from these spectra and applied to stacking faults. http://arxiv.org/abs/1405.2288 Supported by the Richmond F. Snyder Fund and Gifts.

  12. Teaching Behavioral Modeling and Simulation Techniques for Power Electronics Courses

    ERIC Educational Resources Information Center

    Abramovitz, A.

    2011-01-01

    This paper suggests a pedagogical approach to teaching the subject of behavioral modeling of switch-mode power electronics systems through simulation by general-purpose electronic circuit simulators. The methodology is oriented toward electrical engineering (EE) students at the undergraduate level, enrolled in courses such as "Power Electronics,"…

  13. Electronic structure of lithium tetraborate

    NASA Astrophysics Data System (ADS)

    Wooten, David J.

    Due to many of its attributes, Li2B4O7 provides a possible material for incorporation as either a primary or companion material in future solid state neutron detectors. There is however a lack of fundamental characterization information regarding this useful material, particularly its electronic configuration. To address this, an investigation of Li2B4O7(110) and Li2B 4O7(100) was undertaken, utilizing photoemission and inverse photoemission spectroscopic techniques. The measured band gap depended on crystallographic direction with the band gaps ranging from 8.9+/-0.5 eV to 10.1+/-0.5 eV. The measurement yielded a density of states that qualitatively agreed with the theoretical results from model bulk band structure calculations for Li2B4O7; albeit with a larger band gap than predicted, but consistent with the known deficiencies of Local Density Approximation and Density Functional Theory calculations. The occupied states of both surfaces were extremely flat; to the degree that resolving periodic dispersion of the occupied states was inconclusive, within the resolution of the system. However, both surfaces demonstrated clear periodic dispersion within the empty states very close to theoretical Brillouin zone values. These attributes also translated to a lighter charge carrier effective mass in the unoccupied states. Of the two surfaces, Li2B4O 7(110) yielded the more consistent values in orthogonal directions for energy states. The presence of a bulk band gap surface state and image potential state in Li2B4O7(110) was indicative of a defect-free surface. The absence of both in the more polar, more dielectric Li2B4O7(100) was attributed to the presence of defects determined to be O vacancies. The results from Li2B 4O7(110) were indicative of a more stable surface than Li 2B4O7(100). In addition, Li 1s bulk and surface core level components were determined at the binding energies of -56.5+0.4 and -53.7+0.5 eV. Resonance features were observed along the [001

  14. Simulations of Large-Area Electron Beam Diodes

    NASA Astrophysics Data System (ADS)

    Swanekamp, S. B.; Friedman, M.; Ludeking, L.; Smithe, D.; Obenschain, S. P.

    1999-11-01

    Large area electron beam diodes are typically used to pump the amplifiers of KrF lasers. Simulations of large-area electron beam diodes using the particle-in-cell code MAGIC3D have shown the electron flow in the diode to be unstable. Since this instability can potentially produce a non-uniform current and energy distribution in the hibachi structure and lasing medium it can be detrimental to laser efficiency. These results are similar to simulations performed using the ISIS code.(M.E. Jones and V.A. Thomas, Proceedings of the 8^th) International Conference on High-Power Particle Beams, 665 (1990). We have identified the instability as the so called ``transit-time" instability(C.K. Birdsall and W.B. Bridges, Electrodynamics of Diode Regions), (Academic Press, New York, 1966).^,(T.M. Antonsen, W.H. Miner, E. Ott, and A.T. Drobot, Phys. Fluids 27), 1257 (1984). and have investigated the role of the applied magnetic field and diode geometry. Experiments are underway to characterize the instability on the Nike KrF laser system and will be compared to simulation. Also some possible ways to mitigate the instability will be presented.

  15. Electronic-structure calculation for metals by local optimization

    SciTech Connect

    Woodward, C.; Min, B.I.; Benedek, R.; Garner, J.

    1989-03-15

    Recent work by Car and Parrinello has generated considerable interest in the calculation of electronic structure by nonlinear optimization. The technique introduced by these authors, dynamical simulated annealing, is designed for problems that involve energy barriers. When local optimization suffices to determine the energy minimum, more direct methods are available. In this paper we apply the algorithm suggested by Williams and Soler to calculate the electronic structure of metals, using a plane-wave expansion for the electronic orbitals and an electron-ion pseudopotential of the Kleinman-Bylander form. Radial pseudopotentials were taken from the compilation of Bachelet, Hamann, and Schlueter. Calculations are performed to optimize the electronic structure (i) with fixed atomic configuration, or (ii) with the atomic volume being optimized simultaneously. It is found that the dual optimization (ii) converges in essentially the same number of steps as the static lattice optimization (i). Numerical results are presented for Li, K, Al, and simple-cubic P.

  16. Numerical simulations of free-electron laser oscillators

    SciTech Connect

    McVey, B.D.; Goldstein, J.C.; Tokar, R.L.; Elliott, C.J.; Gitomer, S.J.; Schmitt, M.J.; Thode, L.E.

    1988-01-01

    A numerical simulation capability has been developed to model the physics and realistic design constraints of free electron laser oscillators driven by rf linear accelerators. Two computer codes have been written FELEX and FELP. The code FELP is a one spatial dimension code with essentially unlimited time or spectral resolution. The codes are complementary and their use is dependent upon the problem being addressed. The code FELP is used to model optical and electron micropulse structure, broadband noise, and the sideband instability. The code FELEX models accelerator generated electron beam distributions, the transport of these distributions through wigglers with misalignments and field errors, self-consistent interaction with the optical field, and propagation of the optical field through resonators with realistically modelled components. FELEX is routinely used to match resonator designs to the optical parameters of the electron beam, and used to investigate the physics of 3-D micropulse effects. Some details of the codes will be presented along with various examples of simulation results. 22 refs., 10 figs., 1 tab.

  17. Electron tomography of dislocation structures

    SciTech Connect

    Liu, G.S.; House, S.D.; Kacher, J.; Tanaka, M.; Higashida, K.; Robertson, I.M.

    2014-01-15

    Recent developments in the application of electron tomography for characterizing microstructures in crystalline solids are described. The underlying principles for electron tomography are presented in the context of typical challenges in adapting the technique to crystalline systems and in using diffraction contrast imaging conditions. Methods for overcoming the limitations associated with the angular range, the number of acquired images, and uniformity of image contrast are introduced. In addition, a method for incorporating the real space coordinate system into the tomogram is presented. As the approach emphasizes development of experimental solutions to the challenges, the solutions developed and implemented are presented in the form of examples.

  18. Electron gun controlled smart structure

    DOEpatents

    Martin, Jeffrey W.; Main, John Alan; Redmond, James M.; Henson, Tammy D.; Watson, Robert D.

    2001-01-01

    Disclosed is a method and system for actively controlling the shape of a sheet of electroactive material; the system comprising: one or more electrodes attached to the frontside of the electroactive sheet; a charged particle generator, disposed so as to direct a beam of charged particles (e.g. electrons) onto the electrode; a conductive substrate attached to the backside of the sheet; and a power supply electrically connected to the conductive substrate; whereby the sheet changes its shape in response to an electric field created across the sheet by an accumulation of electric charge within the electrode(s), relative to a potential applied to the conductive substrate. Use of multiple electrodes distributed across on the frontside ensures a uniform distribution of the charge with a single point of e-beam incidence, thereby greatly simplifying the beam scanning algorithm and raster control electronics, and reducing the problems associated with "blooming". By placing a distribution of electrodes over the front surface of a piezoelectric film (or other electroactive material), this arrangement enables improved control over the distribution of surface electric charges (e.g. electrons) by creating uniform (and possibly different) charge distributions within each individual electrode. Removal or deposition of net electric charge can be affected by controlling the secondary electron yield through manipulation of the backside electric potential with the power supply. The system can be used for actively controlling the shape of space-based deployable optics, such as adaptive mirrors and inflatable antennae.

  19. Structural change of graphite during electron irradiation

    SciTech Connect

    Koike, J. . Dept. of Mechanical Engineering); Pedraza, D.F. )

    1992-01-01

    Highly oriented pyrolytic graphite was irradiated at room temperature with 300-keV electrons. High resolution transmission electron microscopy and electron energy loss spectroscopy were employed to study the structure of electron-irradiated graphite. Results consistently indicated absence of long-range order periodicity in the basal plane, and loose retention of the c-axis periodicity. Structure was modeled based on a mixture of sixfold and non-sixfold atom rings. Formation of non-sixfold atom rings was related to the observed buckling and discontinuity of the original graphite basal plane.

  20. Structural change of graphite during electron irradiation

    SciTech Connect

    Koike, J.; Pedraza, D.F.

    1992-12-31

    Highly oriented pyrolytic graphite was irradiated at room temperature with 300-keV electrons. High resolution transmission electron microscopy and electron energy loss spectroscopy were employed to study the structure of electron-irradiated graphite. Results consistently indicated absence of long-range order periodicity in the basal plane, and loose retention of the c-axis periodicity. Structure was modeled based on a mixture of sixfold and non-sixfold atom rings. Formation of non-sixfold atom rings was related to the observed buckling and discontinuity of the original graphite basal plane.

  1. About zitterbewegung and electron structure

    NASA Astrophysics Data System (ADS)

    Rodrigues, Waldyr A.; Vaz, Jayme; Recami, Erasmo; Salesi, Giovanni

    1993-12-01

    We start from the spinning electron model by Barut and Zanghi, which has been recently translated into the Clifford algebra language. We ``complete'' such a translation, first of all, by expressing in the Clifford formalism a particular Barut-Zanghi (BZ) solution, which refers (at the classical limit) to an ``internal'' helical motion with a time-like speed (and is here shown to originate from the superposition of positive and negative frequency solutions of the Dirac equation). Then, we show how to construct solutions of the Dirac equation describing helical motions with light-like speed, which meet very well the standard interpretation of the velocity operator in the Dirac equation theory (and agree with the solution proposed by Hestenes, on the basis - however - of ad-hoc assumptions that are unnecessary in the present approach). The above results appear to support the conjecture that the zitterbewegung motion (a helical motion, at the classical limit) is responsible for the electron spin.

  2. Electronic structure of metallic glasses

    SciTech Connect

    Oelhafen, P.; Lapka, R.; Gubler, U.; Krieg, J.; DasGupta, A.; Guentherodt, H.J.; Mizoguchi, T.; Hague, C.; Kuebler, J.; Nagel, S.R.

    1981-01-01

    This paper is organized in six sections and deals with (1) the glassy transition metal alloys, their d-band structure, the d-band shifts on alloying and their relation to the alloy heat of formation (..delta..H) and the glass forming ability, (2) the glass to crystal phase transition viewed by valence band spectroscopy, (3) band structure calculations, (4) metallic glasses prepared by laser glazing, (5) glassy normal metal alloys, and (6) glassy hydrides.

  3. Structural physiology based on electron crystallography

    PubMed Central

    Fujiyoshi, Yoshinori

    2011-01-01

    There are many questions in brain science, which are extremely interesting but very difficult to answer. For example, how do education and other experiences during human development influence the ability and personality of the adult? The molecular mechanisms underlying such phenomena are still totally unclear. However, technological and instrumental advancements of electron microscopy have facilitated comprehension of the structures of biological components, cells, and organelles. Electron crystallography is especially good for studying the structure and function of membrane proteins, which are key molecules of signal transduction in neural and other cells. Electron crystallography is now an established technique to analyze the structures of membrane proteins in lipid bilayers, which are close to their natural biological environment. By utilizing cryo-electron microscopes with helium cooled specimen stages, which were developed through a personal motivation to understand functions of neural systems from a structural point of view, structures of membrane proteins were analyzed at a resolution higher than 3 Å. This review has four objectives. First, it is intended to introduce the new research field of structural physiology. Second, it introduces some of the personal struggles, which were involved in developing the cryo-electron microscope. Third, it discusses some of the technology for the structural analysis of membrane proteins based on cryo-electron microscopy. Finally, it reviews structural and functional analyses of membrane proteins. PMID:21416541

  4. Electron-phonon renormalization of the electronic structure of diamond

    NASA Astrophysics Data System (ADS)

    Giustino, Feliciano; Louie, Steven G.; Cohen, Marvin L.

    2011-03-01

    The calculation of band structures from first-principles has reached a high level of accuracy. Calculations combining density-functional theory with many-body perturbation theory often are in good agreement with measurements by photoemission, tunneling, and other spectroscopic probes. While significant efforts have been devoted to improving the description of electron-electron interactions in these calculations, the effect of lattice vibrations has largely been overlooked so far. In this work we study from first principles the electron-phonon renormalization of the band gap of diamond. The calculated temperature dependence of the gap and the broadening of the absorption edge are in excellent agreement with spectroscopic ellipsometry data. Interestingly we find a gap renormalization due to zero-point vibrations as large as 0.6 eV. We discuss the implications of our findings for the electronic structure of other carbon-based bulk materials and nanostructures.

  5. Instructional Approach to Molecular Electronic Structure Theory

    ERIC Educational Resources Information Center

    Dykstra, Clifford E.; Schaefer, Henry F.

    1977-01-01

    Describes a graduate quantum mechanics projects in which students write a computer program that performs ab initio calculations on the electronic structure of a simple molecule. Theoretical potential energy curves are produced. (MLH)

  6. Computational Chemistry Using Modern Electronic Structure Methods

    ERIC Educational Resources Information Center

    Bell, Stephen; Dines, Trevor J.; Chowdhry, Babur Z.; Withnall, Robert

    2007-01-01

    Various modern electronic structure methods are now days used to teach computational chemistry to undergraduate students. Such quantum calculations can now be easily used even for large size molecules.

  7. Structured building model reduction toward parallel simulation

    SciTech Connect

    Dobbs, Justin R.; Hencey, Brondon M.

    2013-08-26

    Building energy model reduction exchanges accuracy for improved simulation speed by reducing the number of dynamical equations. Parallel computing aims to improve simulation times without loss of accuracy but is poorly utilized by contemporary simulators and is inherently limited by inter-processor communication. This paper bridges these disparate techniques to implement efficient parallel building thermal simulation. We begin with a survey of three structured reduction approaches that compares their performance to a leading unstructured method. We then use structured model reduction to find thermal clusters in the building energy model and allocate processing resources. Experimental results demonstrate faster simulation and low error without any interprocessor communication.

  8. Electronic structure and photophysical properties of polyimides

    SciTech Connect

    LaFemina, J.P.; Kafafi, S.A.

    1992-04-01

    The quantum mechanical AM1 and CNDO/S3 models were used to examine the effect of isoelectronic substitutions on the conformation, electronic structure, and optical absorption spectra for a series of aromatic polyimides. An analysis of the geometric changes at the substitution site and its effect on the electronic structure allowed for the prediction of changes in the ICT band of the optical absorption spectra.

  9. High resolution simulation of beam dynamics in electron linacs for x-ray free electron lasers

    NASA Astrophysics Data System (ADS)

    Qiang, J.; Ryne, R. D.; Venturini, M.; Zholents, A. A.; Pogorelov, I. V.

    2009-10-01

    In this paper we report on large-scale high resolution simulations of beam dynamics in electron linacs for the next-generation x-ray free electron lasers (FELs). We describe key features of a parallel macroparticle simulation code including three-dimensional (3D) space-charge effects, short-range structure wakefields, coherent synchrotron radiation (CSR) wakefields, and treatment of radio-frequency (rf) accelerating cavities using maps obtained from axial field profiles. We present a study of the microbunching instability causing severe electron beam fragmentation in the longitudinal phase space which is a critical issue for future FELs. Using parameters for a proposed FEL linac at Lawrence Berkeley National Laboratory (LBNL), we show that a large number of macroparticles (beyond 100 million) is generally needed to control the numerical macroparticle shot noise and avoid overestimating the microbunching instability. We explore the effect of the longitudinal grid on simulation results. We also study the effect of initial uncorrelated energy spread on the final uncorrelated energy spread of the beam for the FEL linac.

  10. MCSNA: Experimental Benchmarking of Pu Electronic Structure

    SciTech Connect

    Tobin, J G

    2007-01-29

    The objective of this work is to develop and/or apply advanced diagnostics to the understanding of aging of Pu. Advanced characterization techniques such as photoelectron and x-ray absorption spectroscopy will provide fundamental data on the electronic structure of Pu phases. These data are crucial for the validation of the electronic structure methods. The fundamental goal of this project is to narrow the parameter space for the theoretical modeling of Pu aging. The short-term goal is to perform experiments to validate electronic structure calculations of Pu. The long-term goal is to determine the effects of aging upon the electronic structure of Pu. Many of the input parameters for aging models are not directly measurable. These parameters will need to be calculated or estimated. Thus a First Principles-Approach Theory is needed, but it is unclear what terms are important in the Hamiltonian. (H{Psi} = E{Psi}) Therefore, experimental data concerning the 5f electronic structure are needed, to determine which terms in the Hamiltonian are important. The data obtained in this task are crucial for reducing the uncertainty of Task LL-01-developed models and predictions. The data impact the validation of electronic structure methods, the calculation of defect properties, the evaluation of helium diffusion, and the validation of void nucleation models. The importance of these activities increases if difficulties develop with the accelerating aging alloy approach.

  11. Foil support structure for large electron guns

    SciTech Connect

    Brucker, J.P.; Rose, E.A.

    1993-08-01

    This paper describes a novel support structure for a vacuum diode used to pump a gaseous laser with an electron beam. Conventional support structures are designed to hold a foil flat and rigid. This new structure takes advantage of the significantly greater strength of metals in pure tension, utilizing curved shapes for both foil and support structure. The shape of the foil is comparable to the skin of a balloon, and the shape of the support structures is comparable to the cables of a suspension bridge. This design allows a significant reduction in foil thickness and support structure mass, resulting in a lower electron-beam loss between diode and laser gas. In addition, the foil is pre-formed in the support structure at pressures higher than operating pressure. Therefore, the foil is operated far from the yield point. Increased reliability is anticipated.

  12. Electronic structure calculations in arbitrary electrostatic environments

    NASA Astrophysics Data System (ADS)

    Watson, Mark A.; Rappoport, Dmitrij; Lee, Elizabeth M. Y.; Olivares-Amaya, Roberto; Aspuru-Guzik, Alán

    2012-01-01

    Modeling of electronic structure of molecules in electrostatic environments is of considerable relevance for surface-enhanced spectroscopy and molecular electronics. We have developed and implemented a novel approach to the molecular electronic structure in arbitrary electrostatic environments that is compatible with standard quantum chemical methods and can be applied to medium-sized and large molecules. The scheme denoted CheESE (chemistry in electrostatic environments) is based on the description of molecular electronic structure subject to a boundary condition on the system/environment interface. Thus, it is particularly suited to study molecules on metallic surfaces. The proposed model is capable of describing both electrostatic effects near nanostructured metallic surfaces and image-charge effects. We present an implementation of the CheESE model as a library module and show example applications to neutral and negatively charged molecules.

  13. The Electron Transport Chain: An Interactive Simulation

    ERIC Educational Resources Information Center

    Romero, Chris; Choun, James

    2014-01-01

    This activity provides students an interactive demonstration of the electron transport chain and chemiosmosis during aerobic respiration. Students use simple, everyday objects as hydrogen ions and electrons and play the roles of the various proteins embedded in the inner mitochondrial membrane to show how this specific process in cellular…

  14. Effective in silico prediction of new oxazolidinone antibiotics: force field simulations of the antibiotic–ribosome complex supervised by experiment and electronic structure methods

    PubMed Central

    2016-01-01

    Summary We propose several new and promising antibacterial agents for the treatment of serious Gram-positive infections. Our predictions rely on force field simulations, supervised by first principle calculations and available experimental data. Different force fields were tested in order to reproduce linezolid's conformational space in terms of a) the isolated and b) the ribosomal bound state. In a first step, an all-atom model of the bacterial ribosome consisting of nearly 1600 atoms was constructed and evaluated. The conformational space of 30 different ribosomal/oxazolidinone complexes was scanned by stochastic methods, followed by an evaluation of their enthalpic penalties or rewards and the mechanical strengths of the relevant hydrogen bonds (relaxed force constants; compliance constants). The protocol was able to reproduce the experimentally known enantioselectivity favoring the S-enantiomer. In a second step, the experimentally known MIC values of eight linezolid analogues were used in order to crosscheck the robustness of our model. In a final step, this benchmarking led to the prediction of several new and promising lead compounds. Synthesis and biological evaluation of the new compounds are on the way. PMID:27340438

  15. Gyrokinetic particle simulation of fast-electron driven beta-induced Aflvén eigenmode

    NASA Astrophysics Data System (ADS)

    Cheng, Junyi; Zhang, Wenlu; Lin, Zhihong; Holod, Ihor; Li, Ding; Chen, Yang; Cao, Jintao

    2016-05-01

    The fast-electron driven beta-induced Alfvén eigenmode (e-BAE) in toroidal plasmas is investigated for the first time using global gyrokinetic particle simulations, where the fast electron is described by the drift kinetic equation. The simulation shows that the e-BAE propagates in the fast electron diamagnetic direction and its polarization is close to an ideal MHD mode. The phase space structure shows that only the fast electron processional resonance is responsible for the e-BAE excitations while fast-ion driven BAE can be excited through all the channels, including transit, bounce, and processional resonance.

  16. Image simulation for electron energy loss spectroscopy

    SciTech Connect

    Oxley, Mark P.; Pennycook, Stephen J.

    2007-10-22

    In this paper, aberration correction of the probe forming optics of the scanning transmission electron microscope has allowed the probe-forming aperture to be increased in size, resulting in probes of the order of 1 Å in diameter. The next generation of correctors promise even smaller probes. Improved spectrometer optics also offers the possibility of larger electron energy loss spectrometry detectors. The localization of images based on core-loss electron energy loss spectroscopy is examined as function of both probe-forming aperture and detector size. The effective ionization is nonlocal in nature, and two common local approximations are compared to full nonlocal calculations. Finally, the affect of the channelling of the electron probe within the sample is also discussed.

  17. Image simulation for electron energy loss spectroscopy

    DOE PAGESBeta

    Oxley, Mark P.; Pennycook, Stephen J.

    2007-10-22

    In this paper, aberration correction of the probe forming optics of the scanning transmission electron microscope has allowed the probe-forming aperture to be increased in size, resulting in probes of the order of 1 Å in diameter. The next generation of correctors promise even smaller probes. Improved spectrometer optics also offers the possibility of larger electron energy loss spectrometry detectors. The localization of images based on core-loss electron energy loss spectroscopy is examined as function of both probe-forming aperture and detector size. The effective ionization is nonlocal in nature, and two common local approximations are compared to full nonlocal calculations.more » Finally, the affect of the channelling of the electron probe within the sample is also discussed.« less

  18. The Electronic Structure of Amorphous Carbon Nanodots.

    PubMed

    Margraf, Johannes T; Strauss, Volker; Guldi, Dirk M; Clark, Timothy

    2015-06-18

    We have studied hydrogen-passivated amorphous carbon nanostructures with semiempirical molecular orbital theory in order to provide an understanding of the factors that affect their electronic properties. Amorphous structures were first constructed using periodic calculations in a melt/quench protocol. Pure periodic amorphous carbon structures and their counterparts doped with nitrogen and/or oxygen feature large electronic band gaps. Surprisingly, descriptors such as the elemental composition and the number of sp(3)-atoms only influence the electronic structure weakly. Instead, the exact topology of the sp(2)-network in terms of effective conjugation defines the band gap. Amorphous carbon nanodots of different structures and sizes were cut out of the periodic structures. Our calculations predict the occurrence of localized electronic surface states, which give rise to interesting effects such as amphoteric reactivity and predicted optical band gaps in the near-UV/visible range. Optical and electronic gaps display a dependence on particle size similar to that of inorganic colloidal quantum dots. PMID:25731776

  19. Electronic device simulates respiration rate and depth

    NASA Technical Reports Server (NTRS)

    Thomas, J. A.

    1964-01-01

    An oscillator circuit and a thermistor, in close proximity to a light bulb, periodically alter the heat output of the bulb by varying the voltage across its filament. Use of this simulator permits checkout tests on pneumographs.

  20. MAPS FOR FAST ELECTRON CLOUD SIMULATIONS AT RHIC.

    SciTech Connect

    IRISO,Y.PEGGS,S.

    2004-07-05

    Luminosity in several colliders, including RHIC, is limited by the electron cloud effect. A careful re-distribution of the bunch pattern around the azimuth of a ring can decrease the average electron density for a fixed total bunch current, allowing the luminosity to be increased. In the search for a bunch pattern that maximizes the luminosity, a fast computer simulation is a key requirement. We discuss the use of fast polynomial maps to simulate the bunch to bunch evolution of the electron density at RHIC. Such maps are empirically derived from existing conventional slow simulation codes.

  1. Simulations of high Mach number perpendicular shocks with resistive electrons

    NASA Technical Reports Server (NTRS)

    Quest, K. B.

    1986-01-01

    A simulation code which models the ions as microparticles and the electrons as a resistive massless fluid is employed to study the structure of high Mach number perpendicular shocks. It is found that stable stationary shock solutions can be obtained for Alfven Mach numbers (M sub A) between 5 and 60 for upstream plasmas where the ratio of the plasma pressure to the magnetic pressure is 1, providing that the upstream resistive diffusion length is much smaller than the ion inertial length. For much larger resistive diffusion lengths, the magnetic field overshoot is damped, and the imbalance in the electron momentum equation results in a periodic fluctuation of the fraction of reflected ions. In the limit of M sub A of less than 10, the magnetic overshoot and the fraction of reflected ions increase with increasing M sub A, while at higher Mach numbers the fraction of reflected ions peaks at about 40 percent and the magnetic field overshoot increases at a much slower rate. Electron inertial effects are also considered.

  2. Structure and Dynamics with Ultrafast Electron Microscopes

    NASA Astrophysics Data System (ADS)

    Siwick, Bradley

    In this talk I will describe how combining ultrafast lasers and electron microscopes in novel ways makes it possible to directly `watch' the time-evolving structure of condensed matter, both at the level of atomic-scale structural rearrangements in the unit cell and at the level of a material's nano- microstructure. First, I will briefly describe my group's efforts to develop ultrafast electron diffraction using radio- frequency compressed electron pulses in the 100keV range, a system that rivals the capabilities of xray free electron lasers for diffraction experiments. I will give several examples of the new kinds of information that can be gleaned from such experiments. In vanadium dioxide we have mapped the detailed reorganization of the unit cell during the much debated insulator-metal transition. In particular, we have been able to identify and separate lattice structural changes from valence charge density redistribution in the material on the ultrafast timescale. In doing so we uncovered a previously unreported optically accessible phase/state of vanadium dioxide that has monoclinic crystallography like the insulator, but electronic structure and properties that are more like the rutile metal. We have also combined these dynamic structural measurements with broadband ultrafast spectroscopy to make detailed connections between structure and properties for the photoinduced insulator to metal transition. Second, I will show how dynamic transmission electron microscopy (DTEM) can be used to make direct, real space images of nano-microstructural evolution during laser-induced crystallization of amorphous semiconductors at unprecedented spatio-temporal resolution. This is a remarkably complex process that involves several distinct modes of crystal growth and the development of intricate microstructural patterns on the nanosecond to ten microsecond timescales all of which can be imaged directly with DTEM.

  3. Defect Induced Electronic Structure of Uranofullerene

    PubMed Central

    Dai, Xing; Cheng, Cheng; Zhang, Wei; Xin, Minsi; Huai, Ping; Zhang, Ruiqin; Wang, Zhigang

    2013-01-01

    The interaction between the inner atoms/cluster and the outer fullerene cage is the source of various novel properties of endohedral metallofullerenes. Herein, we introduce an adatom-type spin polarization defect on the surface of a typical endohedral stable U2@C60 to predict the associated structure and electronic properties of U2@C61 based on the density functional theory method. We found that defect induces obvious changes in the electronic structure of this metallofullerene. More interestingly, the ground state of U2@C61 is nonet spin in contrast to the septet of U2@C60. Electronic structure analysis shows that the inner U atoms and the C ad-atom on the surface of the cage contribute together to this spin state, which is brought about by a ferromagnetic coupling between the spin of the unpaired electrons of the U atoms and the C ad-atom. This discovery may provide a possible approach to adapt the electronic structure properties of endohedral metallofullerenes. PMID:23439318

  4. Elements of Regolith Simulant's Cost Structure

    NASA Technical Reports Server (NTRS)

    Rickman, Douglas L.

    2009-01-01

    The cost of lunar regolith simulants is much higher than many users anticipate. After all, it is nothing more than broken rock. This class will discuss the elements which make up the cost structure for simulants. It will also consider which elements can be avoided under certain circumstances and which elements might be altered by the application of additional research and development.

  5. Analysing Deep Structure in Games and Simulations.

    ERIC Educational Resources Information Center

    Gredler, Margaret Bell

    1990-01-01

    Discussion of the design of games and simulations focuses on the fundamental defining features called deep structure. The two main levels of interaction in games and simulations are described; generalized reinforcers are discussed; types of defective contingencies are explained, including escape or avoidance behaviors; and the concept of negative…

  6. Structural Reliability and Monte Carlo Simulation.

    ERIC Educational Resources Information Center

    Laumakis, P. J.; Harlow, G.

    2002-01-01

    Analyzes a simple boom structure and assesses its reliability using elementary engineering mechanics. Demonstrates the power and utility of Monte-Carlo simulation by showing that such a simulation can be implemented more readily with results that compare favorably to the theoretical calculations. (Author/MM)

  7. Membrane protein structure determination by electron crystallography

    PubMed Central

    Ubarretxena-Belandia, Iban; Stokes, David L.

    2012-01-01

    During the past year, electron crystallography of membrane proteins has provided structural insights into the mechanism of several different transporters and into their interactions with lipid molecules within the bilayer. From a technical perspective there have been important advances in high-throughput screening of crystallization trials and in automated imaging of membrane crystals with the electron microscope. There have also been key developments in software, and in molecular replacement and phase extension methods designed to facilitate the process of structure determination. PMID:22572457

  8. The Electronic Structure of Heavy Element Complexes

    SciTech Connect

    Bursten, Bruce E.

    2000-07-25

    The area of study is the bonding in heavy element complexes, and the application of more sophisticated electronic structure theories. Progress is recounted in several areas: (a) technological advances and current methodologies - Relativistic effects are extremely important in gaining an understanding of the electronic structure of compounds of the actinides, transactinides, and other heavy elements. Therefore, a major part of the continual benchmarking was the proper inclusion of the appropriate relativistic effects for the properties under study. (b) specific applications - These include organoactinide sandwich complexes, CO activation by actinide atoms, and theoretical studies of molecules of the transactinide elements. Finally, specific directions in proposed research are described.

  9. Simulating Electrical Circuits with an Electronic Spreadsheet.

    ERIC Educational Resources Information Center

    Silva, A. Alberto

    1994-01-01

    Explains how a spreadsheet can be an effective modeling and simulation tool for studying electrical circuits. Highlights include Kirchoff's rules and matrices algebra; a pilot experiment with preservice teacher education students in a physics class; the teacher's role; student attitudes; curricular aspects; and the effectiveness of the spreadsheet…

  10. Digital simulation of the SIR-C sensor electronics

    NASA Technical Reports Server (NTRS)

    Klein, Jeffrey D.; Curlander, John C.

    1987-01-01

    In this paper software for simulation of the response of the SIR-C sensor to a point target is described. Synthetic SAR data is generated by passing successive chirps through a simulation of the transmitter electronics, propagation path and receiver electronics. This result is then processed with a digital correlator to yield the point target response of the system. This allows an accurate assessment of the effect of the radar design on the final image product.

  11. Electronic structure in the crossover regimes in lower dimensional structures

    NASA Astrophysics Data System (ADS)

    Batabyal, R.; Dev, B. N.

    2014-11-01

    Modern growth and fabrication techniques can produce lower dimensional structures in the crossover regimes. Such structures in the crossover regimes can provide tunability of various properties of materials. For example, a zero-dimensional (0-D) structure (quantum dot) evolving towards a 3-D structure (bulk) shows electronic structure, which is neither 0-D-like, nor 3-D-like in the dimensional crossover regime. Within the crossover regime the electronic density of states (DOS) at Fermi level (Ef) keeps on changing as the size of the system changes. DOS at Ef determines many properties of materials, such as electronic specific heat, spin susceptibility, etc. Such properties can be tuned by controlling the size of the system in the crossover regimes. Keeping the importance of DOS at Ef in mind, we determine their values and other details of electronic structure of lower dimensional structures, in the 0-D to 1-D, 1-D to 2-D, 2-D to 3-D, 0-D to 2-D, 0-D to 3-D and 1-D to 3-D crossover regimes, in a simple free electron model. We compare our results with analytical theory and experimental results, wherever available. We also present some results obtained by scanning tunneling spectroscopy measurements on Ag islands on Si(1 1 1) substrates evolving from a 0-D to a 2-D structure. This simple model is quite useful in understanding lower dimensional structures in the crossover regimes and, in general, in nanoscale science. Fabrication of such structures would provide control on materials properties.

  12. Kinetic simulation of secondary electron emission effects in Hall thrusters

    SciTech Connect

    Sydorenko, D.; Smolyakov, A.; Kaganovich, I.; Raitses, Y.

    2006-01-15

    The particle-in-cell code has been developed for kinetic simulations of Hall thrusters with a focus on plasma-wall interaction. It is shown that the effect of secondary electron emission on wall losses is different from predictions of previous fluid and kinetic studies. In simulations, the electron velocity distribution function is strongly anisotropic, depleted at high energy, and nonmonotonic. Secondary electrons form two beams propagating between the walls of a thruster channel in opposite radial directions. The beams produce secondary electron emission themselves depending on their energy at the moment of impact with the wall, which is defined by the electric and magnetic fields in the thruster as well as by the electron transit time between the walls. The condition for the space-charge-limited secondary electron emission depends not only on the energy of bulk plasma electrons but also on the energy of beam electrons. The contribution of the beams to the particles and energy wall losses may be much larger than that of the plasma bulk electrons. Recent experimental studies may indirectly support the results of these simulations, in particular, with respect to the electron temperature saturation and the channel width effect on the thruster discharge.

  13. Atomic and electronic structure of exfoliated black phosphorus

    SciTech Connect

    Wu, Ryan J.; Topsakal, Mehmet; Jeong, Jong Seok; Wentzcovitch, Renata M.; Mkhoyan, K. Andre; Low, Tony; Robbins, Matthew C.; Haratipour, Nazila; Koester, Steven J.

    2015-11-15

    Black phosphorus, a layered two-dimensional crystal with tunable electronic properties and high hole mobility, is quickly emerging as a promising candidate for future electronic and photonic devices. Although theoretical studies using ab initio calculations have tried to predict its atomic and electronic structure, uncertainty in its fundamental properties due to a lack of clear experimental evidence continues to stymie our full understanding and application of this novel material. In this work, aberration-corrected scanning transmission electron microscopy and ab initio calculations are used to study the crystal structure of few-layer black phosphorus. Directly interpretable annular dark-field images provide a three-dimensional atomic-resolution view of this layered material in which its stacking order and all three lattice parameters can be unambiguously identified. In addition, electron energy-loss spectroscopy (EELS) is used to measure the conduction band density of states of black phosphorus, which agrees well with the results of density functional theory calculations performed for the experimentally determined crystal. Furthermore, experimental EELS measurements of interband transitions and surface plasmon excitations are also consistent with simulated results. Finally, the effects of oxidation on both the atomic and electronic structure of black phosphorus are analyzed to explain observed device degradation. The transformation of black phosphorus into amorphous PO{sub 3} or H{sub 3}PO{sub 3} during oxidation may ultimately be responsible for the degradation of devices exposed to atmosphere over time.

  14. Simulations of Metallic Nanoscale Structures

    NASA Astrophysics Data System (ADS)

    Jacobsen, Karsten W.

    2003-03-01

    Density-functional-theory calculations can be used to understand and predict materials properties based on their nanoscale composition and structure. In combination with efficient search algorithms DFT can furthermore be applied in the nanoscale design of optimized materials. The first part of the talk will focus on two different types of nanostructures with an interesting interplay between chemical activity and conducting states. MoS2 nanoclusters are known for their catalyzing effect in the hydrodesulfurization process which removes sulfur-containing molecules from oil products. MoS2 is a layered material which is insulating. However, DFT calculations indicates the exsistence of metallic states at some of the edges of MoS2 nanoclusters, and the calculations show that the conducting states are not passivated by for example the presence of hydrogen gas. The edge states may play an important role for the chemical activity of MoS_2. Metallic nanocontacts can be formed during the breaking of a piece of metal, and atomically thin structures with conductance of only a single quantum unit may be formed. Such open metallic structures are chemically very active and susceptible to restructuring through interactions with molecular gases. DFT calculations show for example that atomically thin gold wires may incorporate oxygen atoms forming a new type of metallic nanowire. Adsorbates like hydrogen may also affect the conductance. In the last part of the talk I shall discuss the possibilities for designing alloys with optimal mechanical properties based on a combination of DFT calculations with genetic search algorithms. Simulaneous optimization of several parameters (stability, price, compressibility) is addressed through the determination of Pareto optimal alloy compositions within a large database of more than 64000 alloys.

  15. Structure refinement from precession electron diffraction data.

    PubMed

    Palatinus, Lukáš; Jacob, Damien; Cuvillier, Priscille; Klementová, Mariana; Sinkler, Wharton; Marks, Laurence D

    2013-03-01

    Electron diffraction is a unique tool for analysing the crystal structures of very small crystals. In particular, precession electron diffraction has been shown to be a useful method for ab initio structure solution. In this work it is demonstrated that precession electron diffraction data can also be successfully used for structure refinement, if the dynamical theory of diffraction is used for the calculation of diffracted intensities. The method is demonstrated on data from three materials - silicon, orthopyroxene (Mg,Fe)(2)Si(2)O(6) and gallium-indium tin oxide (Ga,In)(4)Sn(2)O(10). In particular, it is shown that atomic occupancies of mixed crystallographic sites can be refined to an accuracy approaching X-ray or neutron diffraction methods. In comparison with conventional electron diffraction data, the refinement against precession diffraction data yields significantly lower figures of merit, higher accuracy of refined parameters, much broader radii of convergence, especially for the thickness and orientation of the sample, and significantly reduced correlations between the structure parameters. The full dynamical refinement is compared with refinement using kinematical and two-beam approximations, and is shown to be superior to the latter two. PMID:23403968

  16. Simulating Electron Clouds in Heavy-Ion Accelerators

    SciTech Connect

    Cohen, R.H.; Friedman, A.; Kireeff Covo, M.; Lund, S.M.; Molvik,A.W.; Bieniosek, F.M.; Seidl, P.A.; Vay, J-L.; Stoltz, P.; Veitzer, S.

    2005-04-07

    Contaminating clouds of electrons are a concern for most accelerators of positive-charged particles, but there are some unique aspects of heavy-ion accelerators for fusion and high-energy density physics which make modeling such clouds especially challenging. In particular, self-consistent electron and ion simulation is required, including a particle advance scheme which can follow electrons in regions where electrons are strongly-, weakly-, and un-magnetized. They describe their approach to such self-consistency, and in particular a scheme for interpolating between full-orbit (Boris) and drift-kinetic particle pushes that enables electron time steps long compared to the typical gyro period in the magnets. They present tests and applications: simulation of electron clouds produced by three different kinds of sources indicates the sensitivity of the cloud shape to the nature of the source; first-of-a-kind self-consistent simulation of electron-cloud experiments on the High-Current Experiment (HCX) at Lawrence Berkeley National Laboratory, in which the machine can be flooded with electrons released by impact of the ion beam and an end plate, demonstrate the ability to reproduce key features of the ion-beam phase space; and simulation of a two-stream instability of thin beams in a magnetic field demonstrates the ability of the large-timestep mover to accurately calculate the instability.

  17. NASCAP simulation of laboratory charging tests using multiple electron guns

    NASA Technical Reports Server (NTRS)

    Mandell, M. J.; Katz, I.; Parks, D. E.

    1981-01-01

    NASCAP calculations have been performed simulating exposure of a spacecraft-like model to multiple electron guns. The results agree well with experiment. It is found that magnetic field effects are fairly small, but substantial differential charging can result from electron gun placement. Conditions for surface flashover are readily achieved.

  18. Photonic band gap structure simulator

    DOEpatents

    Chen, Chiping; Shapiro, Michael A.; Smirnova, Evgenya I.; Temkin, Richard J.; Sirigiri, Jagadishwar R.

    2006-10-03

    A system and method for designing photonic band gap structures. The system and method provide a user with the capability to produce a model of a two-dimensional array of conductors corresponding to a unit cell. The model involves a linear equation. Boundary conditions representative of conditions at the boundary of the unit cell are applied to a solution of the Helmholtz equation defined for the unit cell. The linear equation can be approximated by a Hermitian matrix. An eigenvalue of the Helmholtz equation is calculated. One computation approach involves calculating finite differences. The model can include a symmetry element, such as a center of inversion, a rotation axis, and a mirror plane. A graphical user interface is provided for the user's convenience. A display is provided to display to a user the calculated eigenvalue, corresponding to a photonic energy level in the Brilloin zone of the unit cell.

  19. Electronic structure engineering of various structural phases of phosphorene.

    PubMed

    Kaur, Sumandeep; Kumar, Ashok; Srivastava, Sunita; Tankeshwar, K

    2016-07-21

    We report the tailoring of the electronic structures of various structural phases of phosphorene (α-P, β-P, γ-P and δ-P) based homo- and hetero-bilayers through in-plane mechanical strains, vertical pressure and transverse electric field by employing density functional theory. In-plane biaxial strains have considerably modified the electronic bandgap of both homo- and hetero-bilayers while vertical pressure induces metallization in the considered structures. The γ-P homo-bilayer structure showed the highest ultimate tensile strength (UTS ∼ 6.21 GPa) upon in-plane stretching. Upon application of a transverse electric field, the variation in the bandgap of hetero-bilayers was found to be strongly dependent on the polarity of the applied field which is attributed to the counterbalance between the external electric field and the internal field induced by different structural phases and heterogeneity in the arrangements of atoms of each surface of the hetero-bilayer system. Our results demonstrate that the electronic structures of the considered hetero- and homo-bilayers of phosphorene could be modified by biaxial strain, pressure and electric field to achieve the desired properties for future nano-electronic devices. PMID:27334095

  20. Multi-million atom electronic structure calculations for quantum dots

    NASA Astrophysics Data System (ADS)

    Usman, Muhammad

    Quantum dots grown by self-assembly process are typically constructed by 50,000 to 5,000,000 structural atoms which confine a small, countable number of extra electrons or holes in a space that is comparable in size to the electron wavelength. Under such conditions quantum dots can be interpreted as artificial atoms with the potential to be custom tailored to new functionality. In the past decade or so, these nanostructures have attracted significant experimental and theoretical attention in the field of nanoscience. The new and tunable optical and electrical properties of these artificial atoms have been proposed in a variety of different fields, for example in communication and computing systems, medical and quantum computing applications. Predictive and quantitative modeling and simulation of these structures can help to narrow down the vast design space to a range that is experimentally affordable and move this part of nanoscience to nano-Technology. Modeling of such quantum dots pose a formidable challenge to theoretical physicists because: (1) Strain originating from the lattice mismatch of the materials penetrates deep inside the buffer surrounding the quantum dots and require large scale (multi-million atom) simulations to correctly capture its effect on the electronic structure, (2) The interface roughness, the alloy randomness, and the atomistic granularity require the calculation of electronic structure at the atomistic scale. Most of the current or past theoretical calculations are based on continuum approach such as effective mass approximation or k.p modeling capturing either no or one of the above mentioned effects, thus missing some of the essential physics. The Objectives of this thesis are: (1) to model and simulate the experimental quantum dot topologies at the atomistic scale; (2) to theoretically explore the essential physics i.e. long range strain, linear and quadratic piezoelectricity, interband optical transition strengths, quantum confined

  1. Finite-element simulation of thermoemission electron guns

    NASA Astrophysics Data System (ADS)

    Greenfield, D.

    2006-05-01

    The peculiarity of the numeric simulation of the thermoemission electron guns consists in the principal necessity of taking into account the contribution of the electrons' charge into the potential distribution in the beam formation region. Ths fact makes the mathematical model essentially nonlinear especially in the high-perveance operation mode. Moreover, the charge density is extremely high in the vicinity of emitting surfaces, rising infinitely in the limit of zero initial velocities. A special semi-analytical approach has been applied to deal with the charge singularity. Being combined with traditional finite-element numerical techniques, this approach provides an efficient way to simulate thermoemission electron guns.

  2. The simulation of electron diffusion in solids at finite temperature

    NASA Astrophysics Data System (ADS)

    Carter, J.; Michez, L. A.; Hickey, B. J.; Morgan, G. J.

    2001-01-01

    We show how the transport of properties of electrons in disordered solids can be simulated taking into account atomic motion. The time-dependent Schrödinger equation and the molecular dynamics equation are solved in tandem for electronic diffusion and as a test of the methods we obtain metallic behaviour and variable range hopping in appropriate circumstances. We also describe a stable algorithm which introduces dissipation into the Schrödinger equation via imaginary components for the energy levels enabling electrons to be removed from a system as is necessary in device simulation. This is important because the often used leap frog method becomes unstable in this situation.

  3. Simulation of Electron Cloud Multipacting in Solenoidal Magnetic Field

    SciTech Connect

    Novokhatski, A

    2004-01-27

    A simulation algorithm is based on a numerical solution of the Vlasov equation for the distribution function of an electron cloud density in a cylindrical vacuum chamber with solenoidal magnetic field. The algorithm takes into consideration space charge effects. This approach improves the simulation of multipacting effects as it is free of statistical fluctuations. Simulation studies were carried for the SLAC B-factory vacuum chamber for different bunch patterns and solenoidal field strength. Space charge and the magnetic field limit the maximum density of the electron cloud. Magnetic resonant damping of multipacting was found in special cases of positron beam parameters and magnetic field amplitude.

  4. Efficient simulations with electronic open boundaries

    NASA Astrophysics Data System (ADS)

    Horsfield, Andrew P.; Boleininger, Max; D'Agosta, Roberto; Iyer, Vyas; Thong, Aaron; Todorov, Tchavdar N.; White, Catherine

    2016-08-01

    We present a reformulation of the hairy-probe method for introducing electronic open boundaries that is appropriate for steady-state calculations involving nonorthogonal atomic basis sets. As a check on the correctness of the method we investigate a perfect atomic wire of Cu atoms and a perfect nonorthogonal chain of H atoms. For both atom chains we find that the conductance has a value of exactly one quantum unit and that this is rather insensitive to the strength of coupling of the probes to the system, provided values of the coupling are of the same order as the mean interlevel spacing of the system without probes. For the Cu atom chain we find in addition that away from the regions with probes attached, the potential in the wire is uniform, while within them it follows a predicted exponential variation with position. We then apply the method to an initial investigation of the suitability of graphene as a contact material for molecular electronics. We perform calculations on a carbon nanoribbon to determine the correct coupling strength of the probes to the graphene and obtain a conductance of about two quantum units corresponding to two bands crossing the Fermi surface. We then compute the current through a benzene molecule attached to two graphene contacts and find only a very weak current because of the disruption of the π conjugation by the covalent bond between the benzene and the graphene. In all cases we find that very strong or weak probe couplings suppress the current.

  5. Structural model uncertainty in stochastic simulation

    SciTech Connect

    McKay, M.D.; Morrison, J.D.

    1997-09-01

    Prediction uncertainty in stochastic simulation models can be described by a hierarchy of components: stochastic variability at the lowest level, input and parameter uncertainty at a higher level, and structural model uncertainty at the top. It is argued that a usual paradigm for analysis of input uncertainty is not suitable for application to structural model uncertainty. An approach more likely to produce an acceptable methodology for analyzing structural model uncertainty is one that uses characteristics specific to the particular family of models.

  6. Probabilistic simulation of uncertainties in thermal structures

    NASA Technical Reports Server (NTRS)

    Chamis, C. C.; Shiao, Michael

    1990-01-01

    Development of probabilistic structural analysis methods for hot structures is a major activity at NASA-Lewis, and consists of five program elements: (1) probabilistic loads, (2) probabilistic finite element analysis, (3) probabilistic material behavior, (4) assessment of reliability and risk, and (5) probabilistic structural performance evaluation. Attention is given to quantification of the effects of uncertainties for several variables on High Pressure Fuel Turbopump blade temperature, pressure, and torque of the Space Shuttle Main Engine; the evaluation of the cumulative distribution function for various structural response variables based on assumed uncertainties in primitive structural variables; evaluation of the failure probability; reliability and risk-cost assessment; and an outline of an emerging approach for eventual hot structures certification. Collectively, the results demonstrate that the structural durability/reliability of hot structural components can be effectively evaluated in a formal probabilistic framework. In addition, the approach can be readily extended to computationally simulate certification of hot structures for aerospace environments.

  7. Electronic structure and electron momentum density in TiSi

    NASA Astrophysics Data System (ADS)

    Ghaleb, A. M.; Mohammad, F. M.; Sahariya, Jagrati; Sharma, Mukesh; Ahuja, B. L.

    2013-03-01

    We report the electron momentum density in titanium monosilicide using 241Am Compton spectrometer. Experimental Compton profile has been compared with the theoretical profiles computed using linear combination of atomic orbitals (LCAO). The energy bands, density of states and Fermi surface structures of TiSi are reported using the LCAO and the full potential linearized augmented plane wave methods. Theoretical anisotropies in directional Compton profiles are interpreted in terms of energy bands. To confirm the conducting behavior, we also report the real space analysis of experimental Compton profile of TiSi.

  8. Simulating Vibrations in a Complex Loaded Structure

    NASA Technical Reports Server (NTRS)

    Cao, Tim T.

    2005-01-01

    The Dynamic Response Computation (DIRECT) computer program simulates vibrations induced in a complex structure by applied dynamic loads. Developed to enable rapid analysis of launch- and landing- induced vibrations and stresses in a space shuttle, DIRECT also can be used to analyze dynamic responses of other structures - for example, the response of a building to an earthquake, or the response of an oil-drilling platform and attached tanks to large ocean waves. For a space-shuttle simulation, the required input to DIRECT includes mathematical models of the space shuttle and its payloads, and a set of forcing functions that simulates launch and landing loads. DIRECT can accommodate multiple levels of payload attachment and substructure as well as nonlinear dynamic responses of structural interfaces. DIRECT combines the shuttle and payload models into a single structural model, to which the forcing functions are then applied. The resulting equations of motion are reduced to an optimum set and decoupled into a unique format for simulating dynamics. During the simulation, maximum vibrations, loads, and stresses are monitored and recorded for subsequent analysis to identify structural deficiencies in the shuttle and/or payloads.

  9. Electronic structure of bacterial surface protein layers

    SciTech Connect

    Maslyuk, Volodymyr V.; Mertig, Ingrid; Bredow, Thomas; Mertig, Michael; Vyalikh, Denis V.; Molodtsov, Serguei L.

    2008-01-15

    We report an approach for the calculation of the electronic density of states of the dried two-dimensional crystalline surface protein layer (S layer) of the bacterium Bacillus sphaericus NCTC 9602. The proposed model is based on the consideration of individual amino acids in the corresponding conformation of the peptide chain which additively contribute to the electronic structure of the entire protein complex. The derived results agree well with the experimental data obtained by means of photoemission (PE), resonant PE, and near-edge x-ray absorption spectroscopy.

  10. Local atomic order, electronic structure and electron transport properties of Cu-Zr metallic glasses

    SciTech Connect

    Antonowicz, J. Pietnoczka, A.; Pękała, K.; Latuch, J.; Evangelakis, G. A.

    2014-05-28

    We studied atomic and electronic structures of binary Cu-Zr metallic glasses (MGs) using combined experimental and computational methods including X-ray absorption fine structure spectroscopy, electrical resistivity, thermoelectric power (TEP) measurements, molecular dynamics (MD) simulations, and ab-initio calculations. The results of MD simulations and extended X-ray absorption fine structure analysis indicate that atomic order of Cu-Zr MGs and can be described in terms of interpenetrating icosahedral-like clusters involving five-fold symmetry. MD configurations were used as an input for calculations of theoretical electronic density of states (DOS) functions which exhibits good agreement with the experimental X-ray absorption near-edge spectra. We found no indication of minimum of DOS at Fermi energy predicted by Mott's nearly free electron (NFE) model for glass-forming alloys. The theoretical DOS was subsequently used to test Mott's model describing the temperature variation of electrical resistivity and thermoelectric power of transition metal-based MGs. We demonstrate that the measured temperature variations of electrical resistivity and TEP remain in a contradiction with this model. On the other hand, the experimental temperature dependence of electrical resistivity can be explained by incipient localization of conduction electrons. It is shown that weak localization model works up to relatively high temperatures when localization is destroyed by phonons. Our results indicate that electron transport properties of Cu-Zr MGs are dominated by localization effects rather than by electronic structure. We suggest that NFE model fails to explain a relatively high glass-forming ability of binary Cu-Zr alloys.

  11. Local atomic order, electronic structure and electron transport properties of Cu-Zr metallic glasses

    NASA Astrophysics Data System (ADS)

    Antonowicz, J.; Pietnoczka, A.; Pekała, K.; Latuch, J.; Evangelakis, G. A.

    2014-05-01

    We studied atomic and electronic structures of binary Cu-Zr metallic glasses (MGs) using combined experimental and computational methods including X-ray absorption fine structure spectroscopy, electrical resistivity, thermoelectric power (TEP) measurements, molecular dynamics (MD) simulations, and ab-initio calculations. The results of MD simulations and extended X-ray absorption fine structure analysis indicate that atomic order of Cu-Zr MGs and can be described in terms of interpenetrating icosahedral-like clusters involving five-fold symmetry. MD configurations were used as an input for calculations of theoretical electronic density of states (DOS) functions which exhibits good agreement with the experimental X-ray absorption near-edge spectra. We found no indication of minimum of DOS at Fermi energy predicted by Mott's nearly free electron (NFE) model for glass-forming alloys. The theoretical DOS was subsequently used to test Mott's model describing the temperature variation of electrical resistivity and thermoelectric power of transition metal-based MGs. We demonstrate that the measured temperature variations of electrical resistivity and TEP remain in a contradiction with this model. On the other hand, the experimental temperature dependence of electrical resistivity can be explained by incipient localization of conduction electrons. It is shown that weak localization model works up to relatively high temperatures when localization is destroyed by phonons. Our results indicate that electron transport properties of Cu-Zr MGs are dominated by localization effects rather than by electronic structure. We suggest that NFE model fails to explain a relatively high glass-forming ability of binary Cu-Zr alloys.

  12. Electronic structures of carbon nanotube peopods

    NASA Astrophysics Data System (ADS)

    Kuk, Young

    2003-03-01

    Carbon nanotubes have been successfully used for nanometer-sized devices such as diodes and transistors. These discrete devices utilize the spatially varying electronic structures of processed nanotubes by creating defect junctions or introducing substitutional or interstitial dopants. It was recently found that adsorption or insertion of molecules inside or outside of a nanotube modifies the electronic structure as observed with a low-temperature scanning tunneling microscope (LTSTM). We report a method to form spatial variation of the electronic structure by inserting various molecules such as fullerenes, metallo-fullerenes, metals or insulators. The results suggest that one can synthesize this band gap-engineered 1-dimensional wire by self-assembly instead of epitaxial growth. We propose a new type of device structure made by this processing technology. 1. J. Lee, H.J. Kim, G. Kim, Y.-W. Son, J. Ihm, S.J. Kahng, H. Kato, Z.W. Wang, T. Okazaki, H. Shinohara, and Y. Kuk, Nature, 415, 1005 (2002)

  13. Electronic structure theory: Applications and geometrical aspects

    NASA Astrophysics Data System (ADS)

    Coh, Sinisa

    This thesis contains several applications of the first-principles electronic-structure theory with special emphasis in parts of the thesis on the geometrical aspects of the theory. We start by reviewing the basics of the first-principles electronic-structure methods which are then used throughout the thesis. The first application of these methods is on the analysis of the stability and lattice dynamics of alpha- and beta-cristobalite phases of SiO2. We also map the complete low-energy landscape connecting these two structures and give implications on the phase transition in this compound. Next we study a family of Pbnm perovskites that are promising candidates for silicon-compatible high-K dielectrics. We calculate their structure and dielectric response, and compare with experimental results where available. The third application of these methods is to the large isosymmetric reorientation of oxygen octahedra rotation axes in epitaxially strained perovskites. We explain the origin of the peculiar energy landscape topology as a function of epitaxial strain. In the part of the thesis devoted to the geometrical aspects of electronic structure theory, we begin by extending the concept of electronic polarization to a Chern insulators. These insulators are characterized by a non-zero off-diagonal sigma_xy conductivity tensor component, quantized in units of e 2/h. Finally we discuss another geometrical quantity, the Chern-Simons orbital magnetoelectric coupling. We present a first-principles based calculation of this quantity in several compounds, and motivated by recent developments in the theory of topological insulators, we speculate about the existence of "large-theta materials," in which this kind of coupling could be unusually large.

  14. Numerically simulating the sandwich plate system structures

    NASA Astrophysics Data System (ADS)

    Feng, Guo-Qing; Li, Gang; Liu, Zhi-Hui; Niu, Huai-Lei; Li, Chen-Feng

    2010-09-01

    Sandwich plate systems (SPS) are advanced materials that have begun to receive extensive attention in naval architecture and ocean engineering. At present, according to the rules of classification societies, a mixture of shell and solid elements are required to simulate an SPS. Based on the principle of stiffness decomposition, a new numerical simulation method for shell elements was proposed. In accordance with the principle of stiffness decomposition, the total stiffness can be decomposed into the bending stiffness and shear stiffness. Displacement and stress response related to bending stiffness was calculated with the laminated shell element. Displacement and stress response due to shear was calculated by use of a computational code write by FORTRAN language. Then the total displacement and stress response for the SPS was obtained by adding together these two parts of total displacement and stress. Finally, a rectangular SPS plate and a double-bottom structure were used for a simulation. The results show that the deflection simulated by the elements proposed in the paper is larger than the same simulated by solid elements and the analytical solution according to Hoff theory and approximate to the same simulated by the mixture of shell-solid elements, and the stress simulated by the elements proposed in the paper is approximate to the other simulating methods. So compared with calculations based on a mixture of shell and solid elements, the numerical simulation method given in the paper is more efficient and easier to do.

  15. Electronic structure of oxygen functionalized graphene nanoribbons

    NASA Astrophysics Data System (ADS)

    Simbeck, Adam; Gu, Deyang; Kharche, Neerav; Nayak, Saroj

    2013-03-01

    We investigate the electronic and magnetic properties of armchair graphene nanoribbons whose edges are passivated by oxygen. Using a first-principles density functional approach and the many-body GW method we find that oxygen-passivation results in a rich geometrical environment which in turn determines the electronic and magnetic properties of the ribbon. For planar systems we report magnetic ground states whose electronic structure depends upon the magnetic coupling between edges. For non-planar ribbons we report a nonmagnetic ground state with a band gap that decreases as a function of increasing ribbon width. Our results will be discussed in light of previous experimental and computational studies. Interconnect Focus Center (MARCO program), State of New York, NSF IGERT program, Grant no. 0333314, and computing resources of the Computationial Center for Nanotechnology Innovation (CCNI), RPI

  16. Probing Structural and Electronic Dynamics with Ultrafast Electron Microscopy

    SciTech Connect

    Plemmons, DA; Suri, PK; Flannigan, DJ

    2015-05-12

    In this Perspective, we provide an overview,of the field of ultrafast electron microscopy (UEM). We begin by briefly discussing the emergence of methods for probing ultrafast structural dynamics and the information that can be obtained. Distinctions are drawn between the two main types a probes for femtosecond (fs) dynamics fast electrons and X-ray photons and emphasis is placed on hour the nature of charged particles is exploited in ultrafast electron-based' experiments:. Following this, we describe the versatility enabled by the ease with which electron trajectories and velocities can be manipulated with transmission electron microscopy (TEM): hardware configurations, and we emphasize how this is translated to the ability to measure scattering intensities in real, reciprocal, and energy space from presurveyed and selected rianoscale volumes. Owing to decades of ongoing research and development into TEM instrumentation combined with advances in specimen holder technology, comprehensive experiments can be conducted on a wide range of materials in various phases via in situ methods. Next, we describe the basic operating concepts, of UEM, and we emphasize that its development has led to extension of several of the formidable capabilities of TEM into the fs domain, dins increasing the accessible temporal parameter spade by several orders of magnitude. We then divide UEM studies into those conducted in real (imaging), reciprocal (diffraction), and energy (spectroscopy) spate. We begin each of these sections by providing a brief description of the basic operating principles and the types of information that can be gathered followed by descriptions of how these approaches are applied in UM, the type of specimen parameter space that can be probed, and an example of the types of dynamics that can be resolved. We conclude with an Outlook section, wherein we share our perspective on some future directions of the field pertaining to continued instrument development and

  17. Characterizing Electron Temperature Gradient Turbulence Via Numerical Simulation

    SciTech Connect

    Nevins, W M; Candy, J; Cowley, S; Dannert, T; Dimits, A; Dorland, W; Estrada-Mila, C; Hammett, G W; Jenko, F; Pueschel, M J; Shumaker, D E

    2006-05-22

    Numerical simulations of electron temperature gradient (ETG) turbulence are presented which characterize the ETG fluctuation spectrum, establish limits to the validity of the adiabatic ion model often employed in studying ETG turbulence, and support the tentative conclusion that plasmaoperating regimes exist in which ETG turbulence produces sufficient electron heat transport to be experimentally relevant. We resolve prior controversies regarding simulation techniques and convergence by benchmarking simulations of ETG turbulence from four microturbulence codes, demonstrating agreement on the electron heat flux, correlation functions, fluctuation intensity, and rms flow shear at fixed simulation cross section and resolution in the plane perpendicular to the magnetic field. Excellent convergence of both continuum and particle-in-cell codes with time step and velocity-space resolution is demonstrated, while numerical issues relating to perpendicular (to the magnetic field) simulation dimensions and resolution are discussed. A parameter scan in the magnetic shear, s, demonstrates that the adiabatic ion model is valid at small values of s (s < 0.4 for the parameters used in this scan) but breaks down at higher magnetic shear. A proper treatment employing gyrokinetic ions reveals a steady increase in the electron heat transport with increasing magnetic shear, reaching electron heat transport rates consistent with analyses of experimental tokamak discharges.

  18. Boltzmann electron PIC simulation of the E-sail effect

    NASA Astrophysics Data System (ADS)

    Janhunen, P.

    2015-12-01

    The solar wind electric sail (E-sail) is a planned in-space propulsion device that uses the natural solar wind momentum flux for spacecraft propulsion with the help of long, charged, centrifugally stretched tethers. The problem of accurately predicting the E-sail thrust is still somewhat open, however, due to a possible electron population trapped by the tether. Here we develop a new type of particle-in-cell (PIC) simulation for predicting E-sail thrust. In the new simulation, electrons are modelled as a fluid, hence resembling hybrid simulation, but in contrast to normal hybrid simulation, the Poisson equation is used as in normal PIC to calculate the self-consistent electrostatic field. For electron-repulsive parts of the potential, the Boltzmann relation is used. For electron-attractive parts of the potential we employ a power law which contains a parameter that can be used to control the number of trapped electrons. We perform a set of runs varying the parameter and select the one with the smallest number of trapped electrons which still behaves in a physically meaningful way in the sense of producing not more than one solar wind ion deflection shock upstream of the tether. By this prescription we obtain thrust per tether length values that are in line with earlier estimates, although somewhat smaller. We conclude that the Boltzmann PIC simulation is a new tool for simulating the E-sail thrust. This tool enables us to calculate solutions rapidly and allows to easily study different scenarios for trapped electrons.

  19. Electronic Structure of Iridium Clusters on Graphene

    NASA Astrophysics Data System (ADS)

    Barker, Bradford A.; Bradley, Aaron J.; Ugeda, Miguel M.; Coh, Sinisa; Zettl, Alex; Crommie, Michael F.; Cohen, Marvin L.; Louie, Steven G.

    2015-03-01

    Graphene was predicted to exhibit non-trivial Z2 topology, but its exceedingly weak spin-orbit coupling prevented this from being observed. Previous theoretical work has proposed enhancing the spin-orbit coupling strength by depositing individual adatoms adsorbed onto the surface of graphene. We show experimental evidence that the iridium adatoms cluster, with a cluster size of at least two atoms. We investigate through theoretical calculations the orientation of the iridium dimers on graphene, contrast the electronic structure of iridium dimers with iridium monomers, and compare the theoretical iridium dimer electronic structure calculations with the experimental results determined via scanning tunneling spectroscopy. This work was supported by NSF Grant No. DMR10-1006184 and U.S. DOE under Contract No. DE-AC02-05CH11231. Computational resources have been provided by DOE at LBNL's NERSC facility.

  20. Electronic structure of the multivacancies in Si

    NASA Astrophysics Data System (ADS)

    Ren, Shang Yuan; Mao, Deqiang; Li, Mingfu

    A complete set of equations for determining the energy levels and the wavefunctions with different symmetries of electronic states of several well-known multivacancies in Si is given using the Koster-Slater Green's function method. By using an empirical tight binding Hamiltonian for the band structure of the host and the central-cell perturbation approximation for the defect, only the on-site and the off-site Green's functions of the host and their derivatives with respect to energy E appear in these equations. The electronic structure of the ideal multivacancies, especially the divacancy, are investigated and compared with known experimental results and previous qualitative analyses. Some misunderstandings of the experimental results are analyzed. The wavefunctions of some multivacancy states are accurately evaluated and compared with the EPR and ENDOR data for the first time.

  1. Electronic structure tuning of diamondoids through functionalization

    NASA Astrophysics Data System (ADS)

    Rander, Torbjörn; Staiger, Matthias; Richter, Robert; Zimmermann, Tobias; Landt, Lasse; Wolter, David; Dahl, Jeremy E.; Carlson, Robert M. K.; Tkachenko, Boryslav A.; Fokina, Natalie A.; Schreiner, Peter R.; Möller, Thomas; Bostedt, Christoph

    2013-01-01

    We investigated the changes in electronic structures induced by chemical functionalization of the five smallest diamondoids using valence photoelectron spectroscopy. Through the variation of three parameters, namely functional group (thiol, hydroxy, and amino), host cluster size (adamantane, diamantane, triamantane, [121]tetramantane, and [1(2,3)4]pentamantane), and functionalization site (apical and medial) we are able to determine to what degree these affect the electronic structures of the overall systems. We show that unlike, for example, in the case of halobenzenes, the ionization potential does not show a linear dependence on the electronegativity of the functional group. Instead, a linear correlation exists between the HOMO-1 ionization potential and the functional group electronegativity. This is due to localization of the HOMO on the functional group and the HOMO-1 on the diamondoid cage. Density functional theory supports our interpretations.

  2. Structural and electronic properties of thallium compounds

    NASA Astrophysics Data System (ADS)

    Paliwal, Neetu; Srivastava, Vipul

    2016-05-01

    The tight binding linear muffin-tin-orbital (TB-LMTO) method within the local density approximation (LDA has been used to calculate structural and electronic properties of thallium pnictides TlX (X=Sb, Bi) at high pressure. As a function of volume, the total energy is evaluated. Apart from this, the lattice parameter (a0), bulk modulus (B0), band structure (BS) and density of states (DOS) are calculated. From energy band diagram we observed metallic behaviour in TlSb and TlBi compounds. The values of equilibrium lattice constants and bulk modulus are agreed well with the available data.

  3. Structure and Electronic Properties of Polycrystalline Dielectrics

    SciTech Connect

    Mckenna, Keith P.; Shluger, AL

    2013-07-07

    We present an overview of the theoretical approaches that can be employed to model polycrystalline oxides along with a discussion of their limitations and associated challenges. We then present results for two metal oxide materials, MgO and HfO2, where theory and experiment have come together to provide insight into the structure and electronic properties of grain boundaries. Finally, we conclude with a discussion and outlook.

  4. Polycrystalline graphene with single crystalline electronic structure.

    PubMed

    Brown, Lola; Lochocki, Edward B; Avila, José; Kim, Cheol-Joo; Ogawa, Yui; Havener, Robin W; Kim, Dong-Ki; Monkman, Eric J; Shai, Daniel E; Wei, Haofei I; Levendorf, Mark P; Asensio, María; Shen, Kyle M; Park, Jiwoong

    2014-10-01

    We report the scalable growth of aligned graphene and hexagonal boron nitride on commercial copper foils, where each film originates from multiple nucleations yet exhibits a single orientation. Thorough characterization of our graphene reveals uniform crystallographic and electronic structures on length scales ranging from nanometers to tens of centimeters. As we demonstrate with artificial twisted graphene bilayers, these inexpensive and versatile films are ideal building blocks for large-scale layered heterostructures with angle-tunable optoelectronic properties. PMID:25207847

  5. Puffin: A three dimensional, unaveraged free electron laser simulation code

    SciTech Connect

    Campbell, L. T.; McNeil, B. W. J.

    2012-09-15

    An unaveraged 3D model of the free electron laser (FEL) is presented which is capable of modelling electron interactions with broad bandwidth radiation that includes electron beam shot-noise and coherent spontaneous emission effects. Non-localised electron transport throughout the beam is modelled self-consistently allowing better modelling of systems where a larger electron energy range is required. The FEL interaction can be modelled with undulator fields of variable polarisation. A modular undulator system allows insertion of other magnetic structures, such as chicanes. A set of working equations that describe the model are derived, the parallel numerical method that solves them described, and some example FEL interactions presented.

  6. Simulation study of Type 2 counterstreaming electrons along auroral field lines

    NASA Technical Reports Server (NTRS)

    Wagner, J. S.; Lin, C. S.; Tajima, T.

    1985-01-01

    The production of counterstreaming electrons associated with parallel fields along auroral field lines is examined through the use of computer simulation. A 2 1/2-dimensional (two spatial and three velocity dimensions) electrostatic particle algorithm and auroral boundary conditions are used to set up a self-consistent V potential structure. The simulation produces signatures of counterstreaming electrons resembling those observed by the Dynamics Explorer 1 satellite. The main signatures are as follows: (1) the phase space contours of the electron distribution function are elongated along the V-parallel axis, and (2) the energy of electrons streaming in the upward direction is comparable to the energy of the accelerated electron beam. The simulation indicates that a portion of the accelerated electron beam is trapped by large amplitude electrostatic waves produced through the two-stream instability. Strong wave-particle interactions then thermalize the trapped electrons to produce suprathermal electrons streaming in the direction opposite to that of the accelerated electron beam. These results suggest a possible mechanism of producing counterstreaming electron fluxes through nonlinear processes of the two-stream instability.

  7. Electronic structure and magnetic properties of doped Al1- x Ti x N ( x = 0.03, 0.25) compositions based on cubic aluminum nitride from ab initio simulation data

    NASA Astrophysics Data System (ADS)

    Bannikov, V. V.; Beketov, A. R.; Baranov, M. V.; Elagin, A. A.; Kudyakova, V. S.; Shishkin, R. A.

    2016-05-01

    The phase stability, electronic structure, and magnetic properties of Al1- x Ti x N compositions based on the metastable aluminum nitride modification with the rock-salt structure at low ( x = 0.03) and high ( x = 0.25) concentrations of titanium in the system have been investigated using the results of ab initio band calculations. It has been shown that, at low values of x, the partial substitution is characterized by a positive enthalpy, which, however, changes sign with an increase in the titanium concentration. According to the results of the band structure calculations, the doped compositions have electronic conductivity. For x = 0.03, titanium impurity atoms have local magnetic moments (˜0.6 μB), and the electronic spectrum is characterized by a 100% spin polarization of near-Fermi states. Some of the specific features of the chemical bonding in Al1- x Ti x N cubic phases have been considered.

  8. Smart electronics and MEMS for aerospace structures

    NASA Astrophysics Data System (ADS)

    Varadan, Vijay K.; Varadan, Vasundara V.

    1995-09-01

    In this paper, smart electronics and MEMS are employed to sense and control the drag in aircraft structures. The sensors are fabricated with interdigital transducers printed on a piezoelectric polymer. They in turn are mounted onto an ultra thin Penn State's novel RF antenna (Patent field). The sensor are designed to measure both pressure and shear of the fluid flow on aerospace structures. The wave form measurements may be monitored at a remote location either at the cockpit or elsewhere via the antennas in the sensors and an outside antenna. The integrated MEMS actuators which comprise of cantilever-, diaphram- and microbridge-based MEMS with suitable smart electronics etched onto the structure are controlled by the built-in antennas through feedback and feedforward control architecture. The integration of such materials and smart electronics into the skin of airfoil is ideal for sensing and controlling drag. The basic idea of this concept involves detection of the point of transition from laminar to turbulent flow and transmitting acoustical energy into the boundary layer so that the low energy fluid particles accelerate in the transverse direction and mix with the high energy flow outside of the boundary layer. 3D microriblets can be fabricated using stereo lithography and UV curable conducting polymers. The control of drag using these active microriblets are outlined.

  9. A spectral unaveraged algorithm for free electron laser simulations

    SciTech Connect

    Andriyash, I.A.; Lehe, R.; Malka, V.

    2015-02-01

    We propose and discuss a numerical method to model electromagnetic emission from the oscillating relativistic charged particles and its coherent amplification. The developed technique is well suited for free electron laser simulations, but it may also be useful for a wider range of physical problems involving resonant field–particles interactions. The algorithm integrates the unaveraged coupled equations for the particles and the electromagnetic fields in a discrete spectral domain. Using this algorithm, it is possible to perform full three-dimensional or axisymmetric simulations of short-wavelength amplification. In this paper we describe the method, its implementation, and we present examples of free electron laser simulations comparing the results with the ones provided by commonly known free electron laser codes.

  10. Ultrafast Structural Dynamics of Tertiary Amines upon Electronic Excitation

    NASA Astrophysics Data System (ADS)

    Cheng, Xinxin; Minitti, Michael P.; Deb, Sanghamitra; Zhang, Yao; Budarz, James; Weber, Peter M.

    2011-06-01

    The structural response of several tertiary amines to electronic excitation has been investigated using Rydberg Fingerprint Spectroscopy. The 3p Rydberg states are reached by excitation with a 5.93 eV photon while 3s states are populated by electronic relaxation from 3p state. We observe binding energy shifts on ultrafast time scales in all peaks that reflect the structural change of the molecular ion cores. The shifts are in the range of 15 meV to 30 meV, within time scales of less than 500 fs, depending on the specific molecular systems and the nature of the electronic state. In cases where the p states are spectrally separate, the trends of the energy shifts are different for the p_z and p_x_y Rydberg states whereas the p_z and s states are similar. This suggests that the response of the Rydberg states to structural displacements depends on the symmetry. Very fast binding energy shifts, observed on sub-picosecond time scales, are attributed to the structural adjustment from a pyramidal to a planar structure upon Rydberg excitation. The quantitative values of the binding energy shifts can also be affected by laser chirp, which we model using simulations.

  11. Simulation of Coulomb interaction effects in electron sources

    NASA Astrophysics Data System (ADS)

    Rouse, John; Zhu, Xieqing; Liu, Haoning; Munro, Eric

    2011-07-01

    Over many years, we have developed electron source simulation software that has been used widely in the electron optics community to aid the development of rotationally symmetric electron and ion guns. The simulation includes the modelling of cathode emission and the effects of volumetric space charge. In the present paper we describe the existing software and explain how we have extended this software to include the effects of discrete Coulomb interactions between the electrons as they travel from the cathode surface to the exit of the gun. In the paper, we will describe the numerical models we have employed, the techniques we have used to maximize the speed of the Coulomb force computation and present several illustrative examples of cases analyzed using the new software, including thermal field emitters, LaB 6 guns and flat dispenser-type cathodes.

  12. Thermal transfer structures coupling electronics card(s) to coolant-cooled structure(s)

    DOEpatents

    David, Milnes P; Graybill, David P; Iyengar, Madhusudan K; Kamath, Vinod; Kochuparambil, Bejoy J; Parida, Pritish R; Schmidt, Roger R

    2014-12-16

    Cooling apparatuses and coolant-cooled electronic systems are provided which include thermal transfer structures configured to engage with a spring force one or more electronics cards with docking of the electronics card(s) within a respective socket(s) of the electronic system. A thermal transfer structure of the cooling apparatus includes a thermal spreader having a first thermal conduction surface, and a thermally conductive spring assembly coupled to the conduction surface of the thermal spreader and positioned and configured to reside between and physically couple a first surface of an electronics card to the first surface of the thermal spreader with docking of the electronics card within a socket of the electronic system. The thermal transfer structure is, in one embodiment, metallurgically bonded to a coolant-cooled structure and facilitates transfer of heat from the electronics card to coolant flowing through the coolant-cooled structure.

  13. Electronic structure theory of the superheavy elements

    NASA Astrophysics Data System (ADS)

    Eliav, Ephraim; Fritzsche, Stephan; Kaldor, Uzi

    2015-12-01

    High-accuracy calculations of atomic properties of the superheavy elements (SHE) up to element 122 are reviewed. The properties discussed include ionization potentials, electron affinities and excitation energies, which are associated with the spectroscopic and chemical behavior of these elements, and are therefore of considerable interest. Accurate predictions of these quantities require high-order inclusion of relativity and electron correlation, as well as large, converged basis sets. The Dirac-Coulomb-Breit Hamiltonian, which includes all terms up to second order in the fine-structure constant α, serves as the framework for the treatment; higher-order Lamb shift terms are considered in some selected cases. Electron correlation is treated by either the multiconfiguration self-consistent-field approach or by Fock-space coupled cluster theory. The latter is enhanced by the intermediate Hamiltonian scheme, allowing the use of larger model (P) spaces. The quality of the calculations is assessed by applying the same methods to lighter homologs of the SHEs and comparing with available experimental information. Very good agreement is obtained, within a few hundredths of an eV, and similar accuracy is expected for the SHEs. Many of the properties predicted for the SHEs differ significantly from what may be expected by straightforward extrapolation of lighter homologs, demonstrating that the structure and chemistry of SHEs are strongly affected by relativity. The major scientific challenge of the calculations is to find the electronic structure and basic atomic properties of the SHE and assign its proper place in the periodic table. Significant recent developments include joint experimental-computational studies of the excitation spectrum of Fm and the ionization energy of Lr, with excellent agreement of experiment and theory, auguring well for the future of research in the field.

  14. Resolving Presynaptic Structure by Electron Tomography

    PubMed Central

    Perkins, Guy A.; Jackson, Dakota R.; Spirou, George A.

    2016-01-01

    A key goal in neurobiology is to generate a theoretical framework that merges structural, physiological and molecular explanations of brain function. These categories of explanation do not advance in synchrony; advances in one category define new experiments in other categories. For example, the synapse was defined physiologically and biochemically before it was visualized using electron microscopy. Indeed, the original descriptions of synapses in the 1950s were lent credence by the presence of spherical vesicles in presynaptic terminals that were considered to be the substrate for quantal neurotransmission. In the last few decades, our understanding of synaptic function has again been driven by physiological and molecular techniques. The key molecular players for synaptic vesicle structure, mobility and fusion were identified and applications of the patch clamp technique permitted physiological estimation of neurotransmitter release and receptor properties. These advances demand higher resolution structural images of synapses. During the 1990s a second renaissance in cell biology driven by EM was fueled by improved techniques for electron tomography (ET) with the ability to compute virtual images with nm resolution between image planes. Over the last fifteen years, ET has been applied to the presynaptic terminal with special attention to the active zone and organelles of the nerve terminal. In this review, we first summarize the technical improvements that have led to a resurgence in utilization of ET and then we summarize new insights gained by the application of ET to reveal the high-resolution structure of the nerve terminal. PMID:25683026

  15. Resolving presynaptic structure by electron tomography.

    PubMed

    Perkins, Guy A; Jackson, Dakota R; Spirou, George A

    2015-05-01

    A key goal in neurobiology is to generate a theoretical framework that merges structural, physiological, and molecular explanations of brain function. These categories of explanation do not advance in synchrony; advances in one category define new experiments in other categories. For example, the synapse was defined physiologically and biochemically before it was visualized using electron microscopy. Indeed, the original descriptions of synapses in the 1950s were lent credence by the presence of spherical vesicles in presynaptic terminals that were considered to be the substrate for quantal neurotransmission. In the last few decades, our understanding of synaptic function has again been driven by physiological and molecular techniques. The key molecular players for synaptic vesicle structure, mobility and fusion were identified and applications of the patch clamp technique permitted physiological estimation of neurotransmitter release and receptor properties. These advances demand higher resolution structural images of synapses. During the 1990s a second renaissance in cell biology driven by EM was fueled by improved techniques for electron tomography (ET) with the ability to compute virtual images with nm resolution between image planes. Over the last 15 years, ET has been applied to the presynaptic terminal with special attention to the active zone and organelles of the nerve terminal. In this review, we first summarize the technical improvements that have led to a resurgence in utilization of ET and then we summarize new insights gained by the application of ET to reveal the high-resolution structure of the nerve terminal. PMID:25683026

  16. SIMPLEX: simulator and postprocessor for free-electron laser experiments

    PubMed Central

    Tanaka, Takashi

    2015-01-01

    SIMPLEX is a computer program developed for simulating the amplification process of free-electron lasers (FELs). It numerically solves the so-called FEL equations describing the evolution of the radiation field and growth of microbunching while the electron beam travels along the undulator. In order to reduce the numerical cost, the FEL equations have been reduced to more convenient forms for numerical implementation by applying reasonable approximations. SIMPLEX is equipped with a postprocessor to facilitate the retrieval of desired information from the simulation results, which is crucial for practical applications such as designing the beamline and analyzing the experimental results. PMID:26289287

  17. SIMPLEX: simulator and postprocessor for free-electron laser experiments.

    PubMed

    Tanaka, Takashi

    2015-09-01

    SIMPLEX is a computer program developed for simulating the amplification process of free-electron lasers (FELs). It numerically solves the so-called FEL equations describing the evolution of the radiation field and growth of microbunching while the electron beam travels along the undulator. In order to reduce the numerical cost, the FEL equations have been reduced to more convenient forms for numerical implementation by applying reasonable approximations. SIMPLEX is equipped with a postprocessor to facilitate the retrieval of desired information from the simulation results, which is crucial for practical applications such as designing the beamline and analyzing the experimental results. PMID:26289287

  18. Proline puckering parameters for collagen structure simulations

    SciTech Connect

    Wu, Di

    2015-03-15

    Collagen is made of triple helices rich in proline residues, and hence is influenced by the conformational motions of prolines. Because the backbone motions of prolines are restricted by the helical structures, the only side chain motion—proline puckering—becomes an influential factor that may affect the stability of collagen structures. In molecular simulations, a proper proline puckering population is desired so to yield valid results of the collagen properties. Here we design the proline puckering parameters in order to yield suitable proline puckering populations as demonstrated in the experimental results. We test these parameters in collagen and the proline dipeptide simulations. Compared with the results of the PDB and the quantum calculations, we propose the proline puckering parameters for the selected collagen model simulations.

  19. Simulating the formation of cosmic structure.

    PubMed

    Frenk, C S

    2002-06-15

    A timely combination of new theoretical ideas and observational discoveries has brought about significant advances in our understanding of cosmic evolution. Computer simulations have played a key role in these developments by providing the means to interpret astronomical data in the context of physical and cosmological theory. In the current paradigm, our Universe has a flat geometry, is undergoing accelerated expansion and is gravitationally dominated by elementary particles that make up cold dark matter. Within this framework, it is possible to simulate in a computer the emergence of galaxies and other structures from small quantum fluctuations imprinted during an epoch of inflationary expansion shortly after the Big Bang. The simulations must take into account the evolution of the dark matter as well as the gaseous processes involved in the formation of stars and other visible components. Although many unresolved questions remain, a coherent picture for the formation of cosmic structure is now beginning to emerge. PMID:12804279

  20. Hierarchical Simulation of Hot Composite Structures

    NASA Technical Reports Server (NTRS)

    Chamis, C. C.; Murthy, P. L. N.; Singhal, S. N.

    1993-01-01

    Computational procedures are described to simulate the thermal and mechanical behavior of high temperature metal matrix composites (HT-MMC) in the following three broad areas: (1) Behavior of HT-MMC's from micromechanics to laminate via Metal Matrix Composite Analyzer (METCAN), (2) tailoring of HT-MMC behavior for optimum specific performance via Metal Matrix Laminate Tailoring (MMLT), and (3) HT-MMC structural response for hot structural components via High Temperature Composite Analyzer (HITCAN). Representative results from each area are presented to illustrate the effectiveness of computational simulation procedures. The sample case results show that METCAN can be used to simulate material behavior such as strength, stress-strain response, and cyclic life in HTMMC's; MMLT can be used to tailor the fabrication process for optimum performance such as that for in-service load carrying capacity of HT-MMC's; and HITCAN can be used to evaluate static fracture and fatigue life of hot pressurized metal matrix composite rings.

  1. Computational Simulation of Composite Structural Fatigue

    NASA Technical Reports Server (NTRS)

    Minnetyan, Levon

    2004-01-01

    Progressive damage and fracture of composite structures subjected to monotonically increasing static, tension-tension cyclic, pressurization, and flexural cyclic loading are evaluated via computational simulation. Constituent material properties, stress and strain limits are scaled up to the structure level to evaluate the overall damage and fracture propagation for composites. Damage initiation, growth, accumulation, and propagation to fracture due to monotonically increasing static and cyclic loads are included in the simulations. Results show the number of cycles to failure at different temperatures and the damage progression sequence during different degradation stages. A procedure is outlined for use of computational simulation data in the assessment of damage tolerance, determination of sensitive parameters affecting fracture, and interpretation of results with insight for design decisions.

  2. Computational Simulation of Composite Structural Fatigue

    NASA Technical Reports Server (NTRS)

    Minnetyan, Levon; Chamis, Christos C. (Technical Monitor)

    2005-01-01

    Progressive damage and fracture of composite structures subjected to monotonically increasing static, tension-tension cyclic, pressurization, and flexural cyclic loading are evaluated via computational simulation. Constituent material properties, stress and strain limits are scaled up to the structure level to evaluate the overall damage and fracture propagation for composites. Damage initiation, growth, accumulation, and propagation to fracture due to monotonically increasing static and cyclic loads are included in the simulations. Results show the number of cycles to failure at different temperatures and the damage progression sequence during different degradation stages. A procedure is outlined for use of computational simulation data in the assessment of damage tolerance, determination of sensitive parameters affecting fracture, and interpretation of results with insight for design decisions.

  3. Simulation Of Electron Cloud Effects On Electron Beam At ERL With Pipelined QuickPIC

    SciTech Connect

    Feng, B.; Muggli, P.; Huang, C.; Decyk, V.; Mori, W. B.; Hoffstaetter, G. H.; Katsouleas, T.

    2009-01-22

    With the successful implementation of pipelining algorithm to the QuickPIC code, the number of processors used is increased by 2 to 3 orders of magnitude, and the speed of the simulation is improved by a similar factor. The pipelined QuickPIC is used to simulate the electron cloud effect on electron beam in the Cornell Energy Recovery Linac (ERL) due to extremely small emittance and high peak currents anticipated in the machine. A tune shift is found due to electron cloud on electron beams, which is of equal magnitude to that on positron beams but in an opposite direction; however, emittance growth of the electron beam in an electron cloud is not observed for ERL parameters.

  4. Free-electron laser simulations on the MPP

    NASA Technical Reports Server (NTRS)

    Vonlaven, Scott A.; Liebrock, Lorie M.

    1987-01-01

    Free electron lasers (FELs) are of interest because they provide high power, high efficiency, and broad tunability. FEL simulations can make efficient use of computers of the Massively Parallel Processor (MPP) class because most of the processing consists of applying a simple equation to a set of identical particles. A test version of the KMS Fusion FEL simulation, which resides mainly in the MPPs host computer and only partially in the MPP, has run successfully.

  5. Comparison of secondary electron emission simulation to experiment.

    SciTech Connect

    Insepov, Z.; Ivanov, V.; Jokela, S. J.; Veryovkin, I.; Zinovev, A.; Frisch, H.

    2011-05-01

    Monte Carlo simulation, empirical theories, and close comparison to experiment were used to parameterize the secondary electron emission (SEE) yields of several highly emissive materials for microchannel plates. In addition, a detailed experiment and analysis of gold were carried out at Argonne National Laboratory. The simulation results will be used in the selection of emissive and resistive materials for deposition and characterization experiments that will be conducted by a large-area fast detector project at Argonne.

  6. Xyce Parallel Electronic Simulator : reference guide, version 4.1.

    SciTech Connect

    Mei, Ting; Rankin, Eric Lamont; Thornquist, Heidi K.; Santarelli, Keith R.; Fixel, Deborah A.; Coffey, Todd Stirling; Russo, Thomas V.; Schiek, Richard Louis; Keiter, Eric Richard; Pawlowski, Roger Patrick

    2009-02-01

    This document is a reference guide to the Xyce Parallel Electronic Simulator, and is a companion document to the Xyce Users Guide. The focus of this document is (to the extent possible) exhaustively list device parameters, solver options, parser options, and other usage details of Xyce. This document is not intended to be a tutorial. Users who are new to circuit simulation are better served by the Xyce Users Guide.

  7. Xyce parallel electronic simulator reference guide, version 6.1

    SciTech Connect

    Keiter, Eric R; Mei, Ting; Russo, Thomas V.; Schiek, Richard Louis; Sholander, Peter E.; Thornquist, Heidi K.; Verley, Jason C.; Baur, David Gregory

    2014-03-01

    This document is a reference guide to the Xyce Parallel Electronic Simulator, and is a companion document to the Xyce Users Guide [1] . The focus of this document is (to the extent possible) exhaustively list device parameters, solver options, parser options, and other usage details of Xyce. This document is not intended to be a tutorial. Users who are new to circuit simulation are better served by the Xyce Users Guide [1] .

  8. Xyce Parallel Electronic Simulator : reference guide, version 2.0.

    SciTech Connect

    Hoekstra, Robert John; Waters, Lon J.; Rankin, Eric Lamont; Fixel, Deborah A.; Russo, Thomas V.; Keiter, Eric Richard; Hutchinson, Scott Alan; Pawlowski, Roger Patrick; Wix, Steven D.

    2004-06-01

    This document is a reference guide to the Xyce Parallel Electronic Simulator, and is a companion document to the Xyce Users' Guide. The focus of this document is (to the extent possible) exhaustively list device parameters, solver options, parser options, and other usage details of Xyce. This document is not intended to be a tutorial. Users who are new to circuit simulation are better served by the Xyce Users' Guide.

  9. Xyce parallel electronic simulator reference guide, version 6.0.

    SciTech Connect

    Keiter, Eric Richard; Mei, Ting; Russo, Thomas V.; Schiek, Richard Louis; Thornquist, Heidi K.; Verley, Jason C.; Fixel, Deborah A.; Coffey, Todd Stirling; Pawlowski, Roger Patrick; Warrender, Christina E.; Baur, David G.

    2013-08-01

    This document is a reference guide to the Xyce Parallel Electronic Simulator, and is a companion document to the Xyce Users' Guide [1] . The focus of this document is (to the extent possible) exhaustively list device parameters, solver options, parser options, and other usage details of Xyce. This document is not intended to be a tutorial. Users who are new to circuit simulation are better served by the Xyce Users' Guide [1].

  10. Structured Debriefing in Simulation-Based Education.

    PubMed

    Palaganas, Janice C; Fey, Mary; Simon, Robert

    2016-02-01

    Debriefing following a simulation event is a conversational period for reflection and feedback aimed at sustaining or improving future performance. It is considered by many simulation educators to be a critical activity for learning in simulation-based education. Deep learning can be achieved during debriefing and often depends on the facilitation skills of the debriefer as well as the learner's perceptions of a safe and supportive learning environment as created by the debriefer. On the other hand, poorly facilitated debriefings may create adverse learning, generate bad feelings, and may lead to a degradation of clinical performance, self-reflection, or harm to the educator-learner relationship. The use of a structure that recognizes logical and sequential phases during debriefing can assist simulation educators to achieve a deep level of learning. PMID:26909457

  11. Electronic structure theory of weakly interacting bilayers

    NASA Astrophysics Data System (ADS)

    Fang, Shiang; Kaxiras, Efthimios

    2016-06-01

    We derive electronic structure models for weakly interacting bilayers such as graphene-graphene and graphene-hexagonal boron nitride, based on density functional theory calculations followed by Wannier transformation of electronic states. These transferable interlayer coupling models can be applied to investigate the physics of bilayers with arbitrary translations and twists. The functional form, in addition to the dependence on the distance, includes the angular dependence that results from higher angular momentum components in the Wannier pz orbitals. We demonstrate the capabilities of the method by applying it to a rotated graphene bilayer, which produces the analytically predicted renormalization of the Fermi velocity, Van Hove singularities in the density of states, and moiré pattern of the electronic localization at small twist angles. We further extend the theory to obtain the effective couplings by integrating out neighboring layers. This approach is instrumental for the design of van der Walls heterostructures with desirable electronic features and transport properties and for the derivation of low-energy theories for graphene stacks, including proximity effects from other layers.

  12. Nitrogen-doped carbon nanotubes under electron irradiation simulated with a tight-binding model

    NASA Astrophysics Data System (ADS)

    Loponen, T.; Krasheninnikov, A. V.; Kaukonen, M.; Nieminen, R. M.

    2006-08-01

    Experiments show that nitrogen-doped carbon nanotubes subjected to the electron beam in a transmission electron microscope can easily lose dopant atoms and that overall they are less stable under electron irradiation than the pristine tubes. To understand the lower stability of nitrogen-doped nanotubes we use a density-functional-theory-based tight-binding model and simulate impacts of energetic electrons onto the nanotubes. We show that the dopant atom displacement energy and thus the electron threshold energy is lower for nanotubes with smaller diameter and that, independent of the nanotube diameter, the dopant nitrogen atoms can be displaced more easily than the host carbon atoms. Our results set a limit on the threshold electron energy for damage production in N-doped tubes and indicate that spatially localized electron irradiation of doped nanotubes can be used for local atomic and band structure engineering.

  13. Spin Structure Functions from Electron Scattering

    SciTech Connect

    Seonho Choi

    2012-09-01

    The spin structure of the nucleon can play a key testing ground for Quantum Chromo-Dynamics (QCD) at wide kinematic ranges from smaller to large four momentum transfer Q{sup 2}. The pioneering experiments have confirmed several QCD sum rules at high Q{sup 2} where a perturbative picture holds. For a full understanding of QCD at various scales, various measurements were made at intermediate and small Q{sup 2} region and their interpretation would be a challenging task due to the non-perturbative nature. Jefferson Lab has been one of the major experimental facilities for the spin structure with its polarized electron beams and various polarized targets. A few QCD sum rules have been compared with the measured spin structure functions g{sub 1}(x, Q{sup 2}) and g{sub 2}(x, Q{sup 2}) at low Q{sup 2} and surprising results have been obtained for the spin polarizabilities, {gamma}{sub 0} and {delta}{sub LT} . As for the proton spin structure functions, the lack of data for g{sub 2}(x,Q{sup 2}) structure functions has been complemented with a new experiment at Jefferson Lab, SANE. The results from SANE will provide a better picture of the proton spin structure at a wide kinematic range in x and Q{sup 2}.

  14. Extraordinary electronic properties in uncommon structure types

    NASA Astrophysics Data System (ADS)

    Ali, Mazhar Nawaz

    In this thesis I present the results of explorations into several uncommon structure types. In Chapter 1 I go through the underlying idea of how we search for new compounds with exotic properties in solid state chemistry. The ideas of exploring uncommon structure types, building up from the simple to the complex, using chemical intuition and thinking by analogy are discussed. Also, the history and basic concepts of superconductivity, Dirac semimetals, and magnetoresistance are briefly reviewed. In chapter 2, the 1s-InTaS2 structural family is introduced along with the discovery of a new member of the family, Ag0:79VS2; the synthesis, structure, and physical properties of two different polymorphs of the material are detailed. Also in this chapter, we report the observation of superconductivity in another 1s structure, PbTaSe2. This material is especially interesting due to it being very heavy (resulting in very strong spin orbit coulping (SOC)), layered, and noncentrosymmetric. Electronic structure calculations reveal the presence of a bulk 3D Dirac cone (very similar to graphene) that is gapped by SOC originating from the hexagonal Pb layer. In Chapter 3 we show the re-investigation of the crystal structure of the 3D Dirac semimetal, Cd3As2. It is found to be centrosymmetric, rather than noncentrosymmetric, and as such all bands are spin degenerate and there is a 4-fold degenerate bulk Dirac point at the Fermi level, making Cd3As2 a 3D electronic analog to graphene. Also, for the first time, scanning tunneling microscopy experiments identify a 2x2 surface reconstruction in what we identify as the (112) cleavage plane of single crystals; needle crystals grow with a [110] long axis direction. Lastly, in chapter 4 we report the discovery of "titanic" (sadly dubbed ⪉rge, nonsaturating" by Nature editors and given the acronym XMR) magnetoresistance (MR) in the non-magnetic, noncentrosymmetric, layered transition metal dichalcogenide WTe2; over 13 million% at 0.53 K in

  15. Advanced simulation of electron heat transport in fusion plasmas

    SciTech Connect

    Lin, Zhihong; Xiao, Y.; Klasky, Scott A; Lofstead, J.

    2009-01-01

    Electron transport in burning plasmas is more important since fusion products first heat electrons. First-principles simulations of electron turbulence are much more challenging due to the multi-scale dynamics of the electron turbulence, and have been made possible by close collaborations between plasma physicists and computational scientists. The GTC simulations of collisionless trapped electron mode (CTEM) turbulence show that the electron heat transport exhibits a gradual transition from Bohm to gyroBohm scaling when the device size is increased. The deviation from the gyroBohm scaling can be induced by large turbulence eddies, turbulence spreading, and non-diffusive transport processes. Analysis of radial correlation function shows that CTEM turbulence eddies are predominantly microscopic but with a significant tail in the mesoscale. A comprehensive analysis of kinetic and fluid time scales shows that zonal flow shearing is the dominant decorrelation mechanism. The mesoscale eddies result from a dynamical process of linear streamers breaking by zonal flows and merging of microscopic eddies. The radial profile of the electron heat conductivity only follows the profile of fluctuation intensity on a global scale, whereas the ion transport tracks more sensitively the local fluctuation intensity. This suggests the existence of a nondiffusive component in the electron heat flux, which arises from the ballistic radial E x B drift of trapped electrons due to a combination of the presence of mesoscale eddies and the weak de-tuning of the toroidal precessional resonance that drives the CTEM instability. On the other hand, the ion radial excursion is not affected by the mesoscale eddies due to a parallel decorrelation, which is not operational for the trapped electrons because of a bounce averaging process associated with the electron fast motion along magnetic field lines. The presence of the nondiffusive component raises question on the applicability of the usual

  16. Advanced Simulation of Electron Heat Transport in Fusion Plasmas

    SciTech Connect

    Lin, Z.; Xiao, Y.; Holod, I.; Zhang, W. L.; Deng, Wenjun; Klasky, Scott A; Lofstead, J.; Kamath, Chandrika; Wichmann, Nathan

    2009-01-01

    Electron transport in burning plasmas is more important since fusion products first heat electrons. First-principles simulations of electron turbulence are much more challenging due to the multi-scale dynamics of the electron turbulence, and have been made possible by close collaborations between plasma physicists and computational scientists. The GTC simulations of collisionless trapped electron mode (CTEM) turbulence show that the electron heat transport exhibits a gradual transition from Bohm to gyroBohm scaling when the device size is increased. The deviation from the gyroBohm scaling can be induced by large turbulence eddies, turbulence spreading, and non-diffusive transport processes. Analysis of radial correlation function shows that CTEM turbulence eddies are predominantly microscopic but with a significant tail in the mesoscale. A comprehensive analysis of kinetic and fluid time scales shows that zonal flow shearing is the dominant decorrelation mechanism. The mesoscale eddies result from a dynamical process of linear streamers breaking by zonal flows and merging of microscopic eddies. The radial profile of the electron heat conductivity only follows the profile of fluctuation intensity on a global scale, whereas the ion transport tracks more sensitively the local fluctuation intensity. This suggests the existence of a nondiffusive component in the electron heat flux, which arises from the ballistic radial E x B drift of trapped electrons due to a combination of the presence of mesoscale eddies and the weak de-tuning of the toroidal precessional resonance that drives the CTEM instability. On the other hand, the ion radial excursion is not affected by the mesoscale eddies due to a parallel decorrelation, which is not operational for the trapped electrons because of a bounce averaging process associated with the electron fast motion along magnetic field lines. The presence of the nondiffusive component raises question on the applicability of the usual

  17. BEAM-BEAM SIMULATIONS FOR THE ERHIC ELECTRON RING.

    SciTech Connect

    MONTAG, C.

    2005-05-16

    To study collisions between polarized electrons and heavy ions or polarized protons at high energy, adding a 10 GeV electron storage ring to the existing RHIC facility is currently under consideration. To achieve high luminosities of several 10{sup 33} cm{sup -2} sec{sup -1} range, a vertical beam-beam tuneshift parameter of {zeta}{sub y} = 0.08 is required for the electron beam. Simulation studies are being performed to study the feasibility of this high tuneshift parameter and explore the potential for even higher tuneshifts. Recent results of these studies are presented.

  18. Geometric and electronic structures of potassium-adsorbed rubrene complexes

    SciTech Connect

    Li, Tsung-Lung; Lu, Wen-Cai

    2015-06-28

    The geometric and electronic structures of potassium-adsorbed rubrene complexes are studied in this article. It is found that the potassium-rubrene (K{sub 1}RUB) complexes inherit the main symmetry characteristics from their pristine counterparts and are thus classified into D{sub 2}- and C{sub 2h}-like complexes according to the relative orientations of the four phenyl side groups. The geometric structures of K{sub 1}RUB are governed by two general effects on the total energy: Deformation of the carbon frame of the pristine rubrene increases the total energy, while proximity of the potassium ion to the phenyl ligands decreases the energy. Under these general rules, the structures of D{sub 2}- and C{sub 2h}-like K{sub 1}RUB, however, exhibit their respective peculiarities. These peculiarities can be illustrated by their energy profiles of equilibrium structures. For the potassium adsorption-sites, the D{sub 2}-like complexes show minimum-energy basins, whereas the C{sub 2h}-like ones have single-point minimum-energies. If the potassium atom ever has the energy to diffuse from the minimum-energy site, the potassium diffusion path on the D{sub 2}-like complexes is most likely along the backbone in contrast to the C{sub 2h}-like ones. Although the electronic structures of the minimum-energy structures of D{sub 2}- and C{sub 2h}-like K{sub 1}RUB are very alike, decompositions of their total spectra reveal insights into the electronic structures. First, the spectral shapes are mainly determined by the facts that, in comparison with the backbone carbons, the phenyl carbons have more uniform chemical environments and far less contributions to the electronic structures around the valence-band edge. Second, the electron dissociated from the potassium atom mainly remains on the backbone and has little effects on the electronic structures of the phenyl groups. Third, the two phenyls on the same side of the backbone as the potassium atom have more similar chemical environments

  19. Geometric and electronic structures of potassium-adsorbed rubrene complexes

    NASA Astrophysics Data System (ADS)

    Li, Tsung-Lung; Lu, Wen-Cai

    2015-06-01

    The geometric and electronic structures of potassium-adsorbed rubrene complexes are studied in this article. It is found that the potassium-rubrene (K1RUB) complexes inherit the main symmetry characteristics from their pristine counterparts and are thus classified into D2- and C2h-like complexes according to the relative orientations of the four phenyl side groups. The geometric structures of K1RUB are governed by two general effects on the total energy: Deformation of the carbon frame of the pristine rubrene increases the total energy, while proximity of the potassium ion to the phenyl ligands decreases the energy. Under these general rules, the structures of D2- and C2h-like K1RUB, however, exhibit their respective peculiarities. These peculiarities can be illustrated by their energy profiles of equilibrium structures. For the potassium adsorption-sites, the D2-like complexes show minimum-energy basins, whereas the C2h-like ones have single-point minimum-energies. If the potassium atom ever has the energy to diffuse from the minimum-energy site, the potassium diffusion path on the D2-like complexes is most likely along the backbone in contrast to the C2h-like ones. Although the electronic structures of the minimum-energy structures of D2- and C2h-like K1RUB are very alike, decompositions of their total spectra reveal insights into the electronic structures. First, the spectral shapes are mainly determined by the facts that, in comparison with the backbone carbons, the phenyl carbons have more uniform chemical environments and far less contributions to the electronic structures around the valence-band edge. Second, the electron dissociated from the potassium atom mainly remains on the backbone and has little effects on the electronic structures of the phenyl groups. Third, the two phenyls on the same side of the backbone as the potassium atom have more similar chemical environments than the other two on the opposite side, which leads to the largely enhanced

  20. Pu electronic structure and photoelectron spectroscopy

    SciTech Connect

    Joyce, John J; Durakiewicz, Tomasz; Graham, Kevin S; Bauer, Eric D; Moore, David P; Mitchell, Jeremy N; Kennison, John A; Martin, Richard L; Roy, Lindsay E; Scuseria, G. E.

    2010-01-01

    The electronic structure of PuCoGa{sub 5}, Pu metal, and PuO{sub 2} is explored using photoelectron spectroscopy. Ground state electronic properties are inferred from temperature dependent photoemission near the Fermi energy for Pu metal. Angle-resolved photoemission details the energy vs. crystaJ momentum landscape near the Fermi energy for PuCoGa{sub 5} which shows significant dispersion in the quasiparticle peak near the Fermi energy. For the Mott insulators AnO{sub 2}(An = U, Pu) the photoemission results are compared against hybrid functional calculations and the model prediction of a cross over from ionic to covalent bonding is found to be reasonable.

  1. Advances in modeling and simulation of vacuum electronic devices

    SciTech Connect

    Antonsen, T.M. Jr.; Mondelli, A.A.; Levush, B.; Verboncoeur, J.P.; Birdsall, C.K.

    1999-05-01

    Recent advances in the modeling and simulation of vacuum electronic devices are reviewed. Design of these devices makes use of a variety of physical models and numerical code types. Progress in the development of these models and codes is outlined and illustrated with specific examples. The state of the art in device simulation is evolving to the point such that devices can be designed on the computer, thereby eliminating many trial and error fabrication and test steps. The role of numerical simulation in the design process can be expected to grow further in the future.

  2. Low energy electrons and swift ion track structure in PADC

    NASA Astrophysics Data System (ADS)

    Fromm, Michel; Quinto, Michele A.; Weck, Philippe F.; Champion, Christophe

    2015-10-01

    The current work aims at providing an accurate description of the ion track-structure in poly-allyl dyglycol carbonate (PADC) by using an up-to-date Monte-Carlo code-called TILDA-V (a French acronym for Transport d'Ions Lourds Dans l'Aqua & Vivo). In this simulation the ion track-structure in PADC is mainly described in terms of ejected electrons with a particular attention done to the Low Energy Electrons (LEEs). After a brief reminder of the most important channels through which LEEs are prone to break a chemical bond, we will report on the simulated energetic distributions of LEEs along an ion track in PADC for particular incident energies located on both sides of the Bragg-peak position. Finally, based on the rare data dealing with LEEs interaction with polymers or organic molecules, we will emphasise the role played by the LEEs in the formation of a latent track in PADC, and more particularly the one played by the sub-ionization electrons.

  3. Low energy electrons and swift ion track structure in PADC

    SciTech Connect

    Fromm, Michel; Quinto, Michele A.; Weck, Philippe F.; Champion, Christophe

    2015-05-27

    The current work aims at providing an accurate description of the ion track-structure in poly-allyl dyglycol carbonate (PADC) by using an up-to-date Monte-Carlo code-called TILDA-V (a French acronym for Transport d’Ions Lourds Dans l’Aqua & Vivo). In this simulation the ion track-structure in PADC is mainly described in terms of ejected electrons with a particular attention done to the Low Energy Electrons (LEEs). After a brief reminder of the most important channels through which LEEs are prone to break a chemical bond, we will report on the simulated energetic distributions of LEEs along an ion track in PADC for particular incident energies located on both sides of the Bragg-peak position. Lastly, based on the rare data dealing with LEEs interaction with polymers or organic molecules, we will emphasise the role played by the LEEs in the formation of a latent track in PADC, and more particularly the one played by the sub-ionization electrons.

  4. Low energy electrons and swift ion track structure in PADC

    DOE PAGESBeta

    Fromm, Michel; Quinto, Michele A.; Weck, Philippe F.; Champion, Christophe

    2015-05-27

    The current work aims at providing an accurate description of the ion track-structure in poly-allyl dyglycol carbonate (PADC) by using an up-to-date Monte-Carlo code-called TILDA-V (a French acronym for Transport d’Ions Lourds Dans l’Aqua & Vivo). In this simulation the ion track-structure in PADC is mainly described in terms of ejected electrons with a particular attention done to the Low Energy Electrons (LEEs). After a brief reminder of the most important channels through which LEEs are prone to break a chemical bond, we will report on the simulated energetic distributions of LEEs along an ion track in PADC for particularmore » incident energies located on both sides of the Bragg-peak position. Lastly, based on the rare data dealing with LEEs interaction with polymers or organic molecules, we will emphasise the role played by the LEEs in the formation of a latent track in PADC, and more particularly the one played by the sub-ionization electrons.« less

  5. Electronic Structure of B12 coenzymes

    NASA Astrophysics Data System (ADS)

    Ouyang, Lizhi; Ching, W. Y.; Randaccio, Lucio

    2001-06-01

    We have carried out an ab-initio local density functional calculations of the two most important B12 coenzymes, adoensyl-cobalamin (Ado-Cbl) and methyl-cobalamin (Me-Cbl). The crystal structures were determined by accurate X-ray synchrotron radiation measurements. Both crystals have space group P2121 with four molecules, or about 800 atoms, per unit cell. Our electronic structure calculation is based on one full molecule including the side chains. Results are analyzed in terms of atom and orbital resolved partial density of states (PDOS), Mulliken effective charges and bond orders. The PDOS analysis shows that the Co complexes of both B12 coenzymes had a HOMO/LUMO gap of about 1.5 eV. The Co-C bond order in Me-Cbl is smaller than that in Ado-Cbl. This appears to be in contradiction with the measured bond dissociated energies. However, this could also indicate the importance of the effects of solvents, which were not included in the calculation. We are investigating whether the effect of the solvents could dramatically modify the electronic structures of Ado-Cbl and Me-Cbl.

  6. Compressed Sensing Electron Tomography for Determining Biological Structure.

    PubMed

    Guay, Matthew D; Czaja, Wojciech; Aronova, Maria A; Leapman, Richard D

    2016-01-01

    There has been growing interest in applying compressed sensing (CS) theory and practice to reconstruct 3D volumes at the nanoscale from electron tomography datasets of inorganic materials, based on known sparsity in the structure of interest. Here we explore the application of CS for visualizing the 3D structure of biological specimens from tomographic tilt series acquired in the scanning transmission electron microscope (STEM). CS-ET reconstructions match or outperform commonly used alternative methods in full and undersampled tomogram recovery, but with less significant performance gains than observed for the imaging of inorganic materials. We propose that this disparity stems from the increased structural complexity of biological systems, as supported by theoretical CS sampling considerations and numerical results in simulated phantom datasets. A detailed analysis of the efficacy of CS-ET for undersampled recovery is therefore complicated by the structure of the object being imaged. The numerical nonlinear decoding process of CS shares strong connections with popular regularized least-squares methods, and the use of such numerical recovery techniques for mitigating artifacts and denoising in reconstructions of fully sampled datasets remains advantageous. This article provides a link to the software that has been developed for CS-ET reconstruction of electron tomographic data sets. PMID:27291259

  7. Compressed Sensing Electron Tomography for Determining Biological Structure

    PubMed Central

    Guay, Matthew D.; Czaja, Wojciech; Aronova, Maria A.; Leapman, Richard D.

    2016-01-01

    There has been growing interest in applying compressed sensing (CS) theory and practice to reconstruct 3D volumes at the nanoscale from electron tomography datasets of inorganic materials, based on known sparsity in the structure of interest. Here we explore the application of CS for visualizing the 3D structure of biological specimens from tomographic tilt series acquired in the scanning transmission electron microscope (STEM). CS-ET reconstructions match or outperform commonly used alternative methods in full and undersampled tomogram recovery, but with less significant performance gains than observed for the imaging of inorganic materials. We propose that this disparity stems from the increased structural complexity of biological systems, as supported by theoretical CS sampling considerations and numerical results in simulated phantom datasets. A detailed analysis of the efficacy of CS-ET for undersampled recovery is therefore complicated by the structure of the object being imaged. The numerical nonlinear decoding process of CS shares strong connections with popular regularized least-squares methods, and the use of such numerical recovery techniques for mitigating artifacts and denoising in reconstructions of fully sampled datasets remains advantageous. This article provides a link to the software that has been developed for CS-ET reconstruction of electron tomographic data sets. PMID:27291259

  8. Compressed Sensing Electron Tomography for Determining Biological Structure

    NASA Astrophysics Data System (ADS)

    Guay, Matthew D.; Czaja, Wojciech; Aronova, Maria A.; Leapman, Richard D.

    2016-06-01

    There has been growing interest in applying compressed sensing (CS) theory and practice to reconstruct 3D volumes at the nanoscale from electron tomography datasets of inorganic materials, based on known sparsity in the structure of interest. Here we explore the application of CS for visualizing the 3D structure of biological specimens from tomographic tilt series acquired in the scanning transmission electron microscope (STEM). CS-ET reconstructions match or outperform commonly used alternative methods in full and undersampled tomogram recovery, but with less significant performance gains than observed for the imaging of inorganic materials. We propose that this disparity stems from the increased structural complexity of biological systems, as supported by theoretical CS sampling considerations and numerical results in simulated phantom datasets. A detailed analysis of the efficacy of CS-ET for undersampled recovery is therefore complicated by the structure of the object being imaged. The numerical nonlinear decoding process of CS shares strong connections with popular regularized least-squares methods, and the use of such numerical recovery techniques for mitigating artifacts and denoising in reconstructions of fully sampled datasets remains advantageous. This article provides a link to the software that has been developed for CS-ET reconstruction of electron tomographic data sets.

  9. Oblique electron fire hose instability: Particle-in-cell simulations

    NASA Astrophysics Data System (ADS)

    Hellinger, Petr; Trávníček, Pavel M.; Decyk, Victor K.; Schriver, David

    2014-01-01

    Nonlinear properties of the oblique resonant electron fire hose instability are investigated using two-dimensional particle-in-cell simulations in the Darwin approximation for weak initial growth rates. The weak electron fire hose instability has a self-destructive nonlinear behavior; it destabilizes a nonpropagating branch which only exists for a sufficiently strong temperature anisotropy. The nonlinear evolution leads to generation of nonpropagating waves which in turn scatter electrons and reduce their temperature anisotropy. As the temperature anisotropy is being reduced, the nonpropagating branch disappears and the generated standing waves are transformed to propagating whistler waves which are rapidly damped. Consequently, the oblique electron fire hose efficiently reduces the electron temperature anisotropy.

  10. Stochastic Simulation Tool for Aerospace Structural Analysis

    NASA Technical Reports Server (NTRS)

    Knight, Norman F.; Moore, David F.

    2006-01-01

    Stochastic simulation refers to incorporating the effects of design tolerances and uncertainties into the design analysis model and then determining their influence on the design. A high-level evaluation of one such stochastic simulation tool, the MSC.Robust Design tool by MSC.Software Corporation, has been conducted. This stochastic simulation tool provides structural analysts with a tool to interrogate their structural design based on their mathematical description of the design problem using finite element analysis methods. This tool leverages the analyst's prior investment in finite element model development of a particular design. The original finite element model is treated as the baseline structural analysis model for the stochastic simulations that are to be performed. A Monte Carlo approach is used by MSC.Robust Design to determine the effects of scatter in design input variables on response output parameters. The tool was not designed to provide a probabilistic assessment, but to assist engineers in understanding cause and effect. It is driven by a graphical-user interface and retains the engineer-in-the-loop strategy for design evaluation and improvement. The application problem for the evaluation is chosen to be a two-dimensional shell finite element model of a Space Shuttle wing leading-edge panel under re-entry aerodynamic loading. MSC.Robust Design adds value to the analysis effort by rapidly being able to identify design input variables whose variability causes the most influence in response output parameters.

  11. Electronic Structure of Buried Interfaces - Oral Presentation

    SciTech Connect

    Porter, Zachary

    2015-08-25

    In the electronics behind computer memory storage, the speed and size are dictated by the performance of permanent magnets inside devices called read heads. Complicated magnets made of stacked layers of thin films can be engineered to have properties that yield more energy storage and faster switching times compared to conventional iron or cobalt magnets. The reason is that magnetism is a result of subtle interactions amongst electrons; just how neurons come together on large scales to make cat brains and dog brains, ensembles of electrons interact and become ferromagnets and paramagnets. These interactions make magnets too difficult to study in their entirety, so I focus on the interfaces between layers, which are responsible for the coupling materials physicists hope to exploit to produce next-generation magnets. This project, I study a transition metal oxide material called LSCO, Lanthanum Cobaltite, which can be a paramagnet or a ferromagnet depending on how you tweak the electronic structure. It exhibits an exciting behavior: its sum is greater than the sum of its parts. When another similar material called a LSMO, Lanthanum Manganite, is grown on top of it, their interface has a different type of magnetism from the LSCO or the LSMO! I hope to explain this by demonstrating differently charged ions in the interface. The typical method for quantifying this is x-ray absorption, but all conventional techniques look at every layer simultaneously, averaging the interfaces and the LSCO layers that we want to characterize separately. Instead, I must use a new reflectivity technique, which tracks the intensity of reflected x-rays at different angles, at energies near the absorption peaks of certain elements, to track changes in the electronic structure of the material. The samples were grown by collaborators at the Takamura group at U.C. Davis and probed with this “resonant reflectivity” technique on Beamline 2-1 at the Stanford Synchrotron Radiation Lightsource

  12. Impact of lattice distortion and electron doping on α-MoO3 electronic structure

    PubMed Central

    Huang, Peng-Ru; He, Yao; Cao, Chao; Lu, Zheng-Hong

    2014-01-01

    Band structure of transition metal oxides plays a critical role in many applications such as photo-catalysis, photovoltaics, and electroluminescent devices. In this work we report findings that the band structure of MoO3 can be significantly altered by a distortion in the octahedral coordination structure. We discovered that, in addition to epitaxial type of structural strain, chemical force such as hydrogen inclusion can also cause extended lattice distortion. The lattice distortion in hydrogenated MoO3 led to a significant reduction of the energy gap, overshadowing the Moss-Burstein effect of band filling. Charge doping simulations revealed that filling of conduction band drives the lattice distortion. This suggests that any charge transfer or n-type electron doping could lead to lattice distortion and consequentially a reduction in energy gap. PMID:25410814

  13. Simulating Electron Cloud Effects in Heavy-Ion Beams

    SciTech Connect

    Cohen, R.H.; Friedman, A.; Lund, S.W.; Molvik, A.W.; Azevedo, T.; Vay, J.-L.; Stoltz, P.; Veitzer, S.

    2004-08-04

    Stray electrons can be introduced in heavy ion fusion accelerators as a result of ionization of ambient gas or gas released from walls due to halo-ion impact, or as a result of secondary-electron emission. We summarize here results from several studies of electron-cloud accumulation and effects: (1) Calculation of the electron cloud produced by electron desorption from computed beam ion loss; the importance of ion scattering is shown; (2) Simulation of the effect of specified electron cloud distributions on ion beam dynamics. We find electron cloud variations that are resonant with the breathing mode of the beam have the biggest impact on the beam (larger than other resonant and random variations), and that the ion beam is surprisingly robust, with an electron density several percent of the beam density required to produce significant beam degradation in a 200-quadrupole system. We identify a possible instability associated with desorption and resonance with the breathing mode. (3) Preliminary investigations of a long-timestep algorithm for electron dynamics in arbitrary magnetic fields.

  14. Electronic and magnetic structures of chain structured iron selenide compounds

    NASA Astrophysics Data System (ADS)

    Li, Wei; Setty, Chandan; Chen, X. H.; Hu, Jiangping

    2014-08-01

    Electronic and magnetic structures of iron selenide compounds Ce2O2FeSe2 (2212*) and BaFe2Se3 (123*) are studied by the first-principles calculations. We find that while all these compounds are composed of one-dimensional (1D) Fe chain (or ladder) structures, their electronic structures are not close to be quasi-1D. The magnetic exchange couplings between two nearest-neighbor (NN) chains in 2212* and between two NN two-leg-ladders in 123* are both antiferromagnetic (AFM), which is consistent with the presence of significant third NN AFM coupling, a common feature shared in other iron-chalcogenides, FeTe (11*) and K y Fe2- x Se2 (122*). In magnetic ground states, each Fe chain of 2212* is ferromagnetic and each two-leg ladder of 123* form a block-AFM structure. We suggest that all magnetic structures in iron-selenide compounds can be unified into an extended J 1- J 2- J 3 model. Spin-wave excitations of the model are calculated and can be tested by future experiments on these two systems.

  15. Simulation Tools for Power Electronics Courses Based on Java Technologies

    ERIC Educational Resources Information Center

    Canesin, Carlos A.; Goncalves, Flavio A. S.; Sampaio, Leonardo P.

    2010-01-01

    This paper presents interactive power electronics educational tools. These interactive tools make use of the benefits of Java language to provide a dynamic and interactive approach to simulating steady-state ideal rectifiers (uncontrolled and controlled; single-phase and three-phase). Additionally, this paper discusses the development and use of…

  16. Quantum simulations of small electron-hole complexes

    SciTech Connect

    Lee, M.A.; Kalia, R.K.; Vashishta, P.D.

    1984-09-01

    The Green's Function Monte Carlo method is applied to the calculation of the binding energies of electron-hole complexes in semiconductors. The quantum simulation method allows the unambiguous determination of the ground state energy and the effects of band anisotropy on the binding energy. 22 refs., 1 fig.

  17. Electronic structure and optical properties of resin

    NASA Astrophysics Data System (ADS)

    Rao, Zhi-Fan; Zhou, Rong-Feng

    2013-03-01

    We used the density of functional theory (DFT) to study the electronic structure and density of states of resin by ab initio calculation. The results show the band gap of resin is 1.7 eV. The covalent bond is combined C/O atoms with H atoms. The O 2p orbital is the biggest effect near the Fermi level. The results of optical properties show the reflectivity is low, and the refractive index is 1.7 in visible light range. The highest absorption coefficient peak is in 490 nm and the value is 75,000.

  18. Surface structure and electronic properties of materials

    NASA Technical Reports Server (NTRS)

    Siekhaus, W. J.; Somorjai, G. A.

    1975-01-01

    A surface potential model is developed to explain dopant effects on chemical vapor deposition. Auger analysis of the interaction between allotropic forms of carbon and silicon films has shown Si-C formation for all forms by glassy carbon. LEED intensity measurements have been used to determine the mean square displacement of surface atoms of silicon single crystals, and electron loss spectroscopy has shown the effect of structure and impurities on surface states located within the band gap. A thin film of Al has been used to enhance film crystallinity at low temperature.

  19. Electronic structure of cobalt nanocrystals suspended inliquid

    SciTech Connect

    Liu, Hongjian; Guo, Jinghua; Yin, Yadong; Augustsson, Andreas; Dong, Chungli; Nordgren, Joseph; Chang, Chinglin; Alivisatos, Paul; Thornton, Geoff; Ogletree, D. Frank; Requejo, Felix G.; de Groot, Frank; Salmeron, Miquel

    2007-07-16

    The electronic structure of cobalt nanocrystals suspended in liquid as a function of size has been investigated using in-situ x-ray absorption and emission spectroscopy. A sharp absorption peak associated with the ligand molecules is found that increases in intensity upon reducing the nanocrystal size. X-ray Raman features due to d-d and to charge-transfer excitations of ligand molecules are identified. The study reveals the local symmetry of the surface of {var_epsilon}-Co phase nanocrystals, which originates from a dynamic interaction between Co nanocrystals and surfactant + solvent molecules.

  20. Guiding-Center Simulations of Stormtime Ring Current Electrons

    NASA Astrophysics Data System (ADS)

    Liu, S.; Chen, M. W.; Lyons, L. R.; Korth, H.; Albert, J. M.

    2001-12-01

    We simulate electron transport in order to examine the stormtime injection of electrons to the ring current. We use the same method and magnetic and electric field model that has been previously used to account for the stormtime injection of ring current ions, to determine the extent to which that model can also account for observed stormtime electron injections. The model traces the guiding-center motion of representative particles, having selected first adiabatic invariants μ , in response to a series of impulsive enhancements in the convection electric field. The magnetic field model is a dipole field plus constant southward IMF. Over this magnetic field model we impose corotation and a 25-kV quiescent Stern-Volland cross polar cap potential. We model a storm by applying an additional enhanced impulsive cross polar cap potential that is less well shielded than the Stern-Volland potential. The average enhancement of this storm-associated potential is 125 kV, and lasts for 6 hours. We performed simulations for representative equatorially-mirroring electrons for μ = 1 MeV/G to 200 MeV/G. Using the simulation results, we map stormtime phase space distributions by invoking Liouville's Theorem modified by losses. We consider electron loss due to precipitation via a model having a MLT-dependent loss rate that is less than strong everywhere in the plasma sheet. We also look at a model with strong diffusion losses within the plasma sheet. We apply a boundary spectrum at geosynchronous orbit that is based on averaging 12 years of geosynchronous LANL/MPA electron data and is parameterized by Kp and binned in 0.5 hr MLT increments. The initial quiescent electron distribution for trapped electrons is taken from the steady-state balance between radial diffusion and weak-pitch-angle-scattering losses. From the simulation results, we find significant stormtime enhancements of ring current electrons at equatorial radial distance r = 2.6 to 6.6 RE for energies from tens of ke

  1. Electron heating during magnetic reconnection: A simulation scaling study

    SciTech Connect

    Shay, M. A. Haggerty, C. C.; Phan, T. D.; Oieroset, M.; Drake, J. F.; Swisdak, M.; Cassak, P. A.; Wu, P.; Malakit, K.

    2014-12-15

    Electron bulk heating during magnetic reconnection with symmetric inflow conditions is examined using kinetic particle-in-cell simulations. Inflowing plasma parameters are varied over a wide range of conditions, and the increase in electron temperature is measured in the exhaust well downstream of the x-line. The degree of electron heating is well correlated with the inflowing Alfvén speed c{sub Ar} based on the reconnecting magnetic field through the relation ΔT{sub e}=0.033 m{sub i} c{sub Ar}{sup 2}, where ΔT{sub e} is the increase in electron temperature. For the range of simulations performed, the heating shows almost no correlation with inflow total temperature T{sub tot}=T{sub i}+T{sub e} or plasma β. An out-of-plane (guide) magnetic field of similar magnitude to the reconnecting field does not affect the total heating, but it does quench perpendicular heating, with almost all heating being in the parallel direction. These results are qualitatively consistent with a recent statistical survey of electron heating in the dayside magnetopause (Phan et al., Geophys. Res. Lett. 40, 4475, 2013), which also found that ΔT{sub e} was proportional to the inflowing Alfvén speed. The net electron heating varies very little with distance downstream of the x-line. The simulations show at most a very weak dependence of electron heating on the ion to electron mass ratio. In the antiparallel reconnection case, the largely parallel heating is eventually isotropized downstream due a scattering mechanism, such as stochastic particle motion or instabilities. The simulation size is large enough to be directly relevant to reconnection in the Earth's magnetosphere, and the present findings may prove to be universal in nature with applications to the solar wind, the solar corona, and other astrophysical plasmas. The study highlights key properties that must be satisfied by an electron heating mechanism: (1) preferential heating in the parallel direction; (2) heating

  2. Electromagnetic particle simulation of electron cyclotron resonance microwave discharge

    NASA Astrophysics Data System (ADS)

    Koh, Wook Hee; Choi, Nak Heon; Choi, Duk In; Oh, Yong Ho

    1993-05-01

    We present a numerical model to study the electron cyclotron resonance (ECR) microwave discharge using a one-dimensional electromagnetic particle-in-cell Monte Carlo collision method [C. K. Birdsall, IEEE Trans. Plasma Sci. 19, 65 (1991)]. In our model, the electromagnetic wave is polarized circularly and propagates along an external static magnetic field and elastic, excitational, and ionizing electron-neutral collisions and elastic and charge exchange ion-neutral collisions are included. The discharge for helium gas is simulated and the simulation results explain well the physical properties of the ECR discharge which include the energy absorption of electrons through ECR coupling, the propagation of microwave, the transports of the charged particles, and the effect of divergent external magnetic field.

  3. Simulation of free-electron lasers seeded with broadband radiation

    SciTech Connect

    Bajlekov, Svetoslav; Fawley, William; Schroeder, Carl; Bartolini, Riccardo; Hooker, Simon

    2011-03-10

    The longitudinal coherence of free-electron laser (FEL) radiation can be enhanced by seeding the FEL with high harmonics of an optical laser pulse. The radiation produced by high-harmonic generation (HHG), however, has a fast-varying temporal profile that can violate the slowly varying envelope approximation and limited frequency window that is employed in conventional free-electron laser simulation codes. Here we investigate the implications of violating this approximation on the accuracy of simulations. On the basis of both analytical considerations and 1D numerical studies, it is concluded that, for most realistic scenarios, conventional FEL codes are capable of accurately simulating the FEL process even when the seed radiation violates the slowly varying envelope approximation. We additionally discuss the significance of filtering the harmonic content of broadband HHG seeds.

  4. Validation experiments for LBM simulations of electron beam melting

    NASA Astrophysics Data System (ADS)

    Ammer, Regina; Rüde, Ulrich; Markl, Matthias; Jüchter, Vera; Körner, Carolin

    2014-05-01

    This paper validates three-dimensional (3D) simulation results of electron beam melting (EBM) processes by comparing experimental and numerical data. The physical setup is presented which is discretized by a 3D thermal lattice Boltzmann method (LBM). An experimental process window is used for the validation depending on the line energy injected into the metal powder bed and the scan velocity of the electron beam. In the process window, the EBM products are classified into the categories, porous, good and swelling, depending on the quality of the surface. The same parameter sets are used to generate a numerical process window. A comparison of numerical and experimental process windows shows a good agreement. This validates the EBM model and justifies simulations for future improvements of the EBM processes. In particular, numerical simulations can be used to explain future process window scenarios and find the best parameter set for a good surface quality and dense products.

  5. Probabilistic simulation of uncertainties in thermal structures

    NASA Technical Reports Server (NTRS)

    Chamis, Christos C.; Shiao, Michael

    1990-01-01

    Development of probabilistic structural analysis methods for hot structures is a major activity at Lewis Research Center. It consists of five program elements: (1) probabilistic loads; (2) probabilistic finite element analysis; (3) probabilistic material behavior; (4) assessment of reliability and risk; and (5) probabilistic structural performance evaluation. Recent progress includes: (1) quantification of the effects of uncertainties for several variables on high pressure fuel turbopump (HPFT) blade temperature, pressure, and torque of the Space Shuttle Main Engine (SSME); (2) the evaluation of the cumulative distribution function for various structural response variables based on assumed uncertainties in primitive structural variables; (3) evaluation of the failure probability; (4) reliability and risk-cost assessment, and (5) an outline of an emerging approach for eventual hot structures certification. Collectively, the results demonstrate that the structural durability/reliability of hot structural components can be effectively evaluated in a formal probabilistic framework. In addition, the approach can be readily extended to computationally simulate certification of hot structures for aerospace environments.

  6. Analysis of boron carbides' electronic structure

    NASA Technical Reports Server (NTRS)

    Howard, Iris A.; Beckel, Charles L.

    1986-01-01

    The electronic properties of boron-rich icosahedral clusters were studied as a means of understanding the electronic structure of the icosahedral borides such as boron carbide. A lower bound was estimated on bipolaron formation energies in B12 and B11C icosahedra, and the associated distortions. While the magnitude of the distortion associated with bipolaron formation is similar in both cases, the calculated formation energies differ greatly, formation being much more favorable on B11C icosahedra. The stable positions of a divalent atom relative to an icosahedral borane was also investigated, with the result that a stable energy minimum was found when the atom is at the center of the borane, internal to the B12 cage. If incorporation of dopant atoms into B12 cages in icosahedral boride solids is feasible, novel materials might result. In addition, the normal modes of a B12H12 cluster, of the C2B10 cage in para-carborane, and of a B12 icosahedron of reduced (D sub 3d) symmetry, such as is found in the icosahedral borides, were calculated. The nature of these vibrational modes will be important in determining, for instance, the character of the electron-lattice coupling in the borides, and in analyzing the lattice contribution to the thermal conductivity.

  7. Electron beam coupling to a metamaterial structure

    SciTech Connect

    French, David M.; Shiffler, Don; Cartwright, Keith

    2013-08-15

    Microwave metamaterials have shown promise in numerous applications, ranging from strip lines and antennas to metamaterial-based electron beam driven devices. In general, metamaterials allow microwave designers to obtain electromagnetic characteristics not typically available in nature. High Power Microwave (HPM) sources have in the past drawn inspiration from work done in the conventional microwave source community. In this article, the use of metamaterials in an HPM application is considered by using an effective medium model to determine the coupling of an electron beam to a metamaterial structure in a geometry similar to that of a dielectric Cerenkov maser. Use of the effective medium model allows for the analysis of a wide range of parameter space, including the “mu-negative,”“epsilon-negative,” and “double negative” regimes of the metamaterial. The physics of such a system are modeled analytically and by utilizing the particle-in-cell code ICEPIC. For this geometry and effective medium representation, optimum coupling of the electron beam to the metamaterial, and thus the optimum microwave or RF production, occurs in the epsilon negative regime of the metamaterial. Given that HPM tubes have been proposed that utilize a metamaterial, this model provides a rapid method of characterizing a source geometry that can be used to quickly understand the basic physics of such an HPM device.

  8. Experimental Benchmarking of Pu Electronic Structure

    SciTech Connect

    Tobin, J G; Moore, K T; Chung, B W; Wall, M A; Schwartz, A J; Ebbinghaus, B B; Butterfield, M T; Teslich, Jr., N E; Bliss, R A; Morton, S A; Yu, S W; Komesu, T; Waddill, G D; der Laan, G v; Kutepov, A L

    2005-10-13

    The standard method to determine the band structure of a condensed phase material is to (1) obtain a single crystal with a well defined surface and (2) map the bands with angle resolved photoelectron spectroscopy (occupied or valence bands) and inverse photoelectron spectroscopy (unoccupied or conduction bands). Unfortunately, in the case of Pu, the single crystals of Pu are either nonexistent, very small and/or having poorly defined surfaces. Furthermore, effects such as electron correlation and a large spin-orbit splitting in the 5f states have further complicated the situation. Thus, we have embarked upon the utilization of unorthodox electron spectroscopies, to circumvent the problems caused by the absence of large single crystals of Pu with well-defined surfaces. Our approach includes the techniques of resonant photoelectron spectroscopy [1], x-ray absorption spectroscopy [1,2,3,4], electron energy loss spectroscopy [2,3,4], Fano Effect measurements [5], and Bremstrahlung Isochromat Spectroscopy [6], including the utilization of micro-focused beams to probe single-crystallite regions of polycrystalline Pu samples. [2,3,6

  9. Short-duration Electron Precipitation Studied by Test Particle Simulation

    NASA Astrophysics Data System (ADS)

    Lee, Jaejin; Kim, Kyung-Chan; Lee, Jong-Gil

    2015-12-01

    Energy spectra of electron microbursts from 170 keV to 340 keV have been measured by the solid-state detectors aboard the low-altitude (680 km) polar-orbiting Korean STSAT-1 (Science and Technology SATellite). These measurements have revealed two important characteristics unique to the microbursts: (1) They are produced by a fast-loss cone-filling process in which the interaction time for pitch-angle scattering is less than 50 ms and (2) The e-folding energy of the perpendicular component is larger than that of the parallel component, and the loss cone is not completely filled by electrons. To understand how wave-particle interactions could generate microbursts, we performed a test particle simulation and investigated how the waves scattered electron pitch angles within the timescale required for microburst precipitation. The application of rising-frequency whistler-mode waves to electrons of different energies moving in a dipole magnetic field showed that chorus magnetic wave fields, rather than electric fields, were the main cause of microburst events, which implied that microbursts could be produced by a quasi-adiabatic process. In addition, the simulation results showed that high-energy electrons could resonate with chorus waves at high magnetic latitudes where the loss cone was larger, which might explain the decreased e-folding energy of precipitated microbursts compared to that of trapped electrons.

  10. Particle Simulations for Electron Beam-Plasma Interactions

    NASA Astrophysics Data System (ADS)

    Zhou, Guo-cheng; G, Zhou C.; Li, Yang; Cao, Jin-bin; J, Cao B.; Wang, Xue-yi; X, Wang Y.

    1998-12-01

    The computer simulations of high-frequency instabilities excited by the high density electron beam and their nonlinear effect are presented. One-dimensional electromagnetic particle simulations are performed with different values of the electron beam-to-plasma density ratio. The results show that for the high electron beam-to-background plasma density ratio, all the Langmuir waves and two electromagnetic waves with left-hand and right-hand circular polarizations (i.e., the "L-O mode" and the "R-X mode") propagating parallel to the magnetic field can be generated and the maximum values of wave electric fields are nearly the same. The electron beam and background plasma are diffused and a part of energetic background electrons are obviously accelerated by the wave-particle interactions. The heating of the beam and background plasma is mainly due to the electrostatic (Langmuir) wave-particle interactions, but the accelerations of a part of energetic background electrons may be mainly due to the electromagnetic wave-particle interactions.

  11. Electronic structure of rare-earth hexaborides

    NASA Astrophysics Data System (ADS)

    Kimura, S.; Nanba, T.; Tomikawa, M.; Kunii, S.; Kasuya, T.

    1992-11-01

    Reflectivity spectra of all rare-earth hexaboride RB6 (R=La, Ce, Pr, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Yb, and Y) single crystals have been measured systematically in the energy region from 1 meV to 40 eV at 300 K in order to investigate the electronic state and the contribution of the 4f electron to the band structure. The analysis of the optical conductivity and the loss-function spectra, which were derived from the Kramers-Kronig transformation of the reflectivity spectra, allowed us to make clear the origin of the peak structure in the spectrum due to the various interband transitions. The origins of the main peaks in the spectrum were assigned to the interband transitions from the bonding to the antibonding bands of the boron 2s and 2p states and to the rare-earth 5d state. The intra-atomic transition from the 4f and the 5p to the 5d(t2g) states in the rare-earth ion was also observed.

  12. Structure and navigation for electronic publishing

    NASA Astrophysics Data System (ADS)

    Tillinghast, John; Beretta, Giordano B.

    1998-01-01

    The sudden explosion of the World Wide Web as a new publication medium has given a dramatic boost to the electronic publishing industry, which previously was a limited market centered around CD-ROMs and on-line databases. While the phenomenon has parallels to the advent of the tabloid press in the middle of last century, the electronic nature of the medium brings with it the typical characteristic of 4th wave media, namely the acceleration in its propagation speed and the volume of information. Consequently, e-publications are even flatter than print media; Shakespeare's Romeo and Juliet share the same computer screen with a home-made plagiarized copy of Deep Throat. The most touted tool for locating useful information on the World Wide Web is the search engine. However, due to the medium's flatness, sought information is drowned in a sea of useless information. A better solution is to build tools that allow authors to structure information so that it can easily be navigated. We experimented with the use of ontologies as a tool to formulate structures for information about a specific topic, so that related concepts are placed in adjacent locations and can easily be navigated using simple and ergonomic user models. We describe our effort in building a World Wide Web based photo album that is shared among a small network of people.

  13. The structure of the hydrated electron in bulk and at interfaces: Does the hydrated electron occupy a cavity?

    NASA Astrophysics Data System (ADS)

    Casey, Jennifer Ryan

    Since its discovery over fifty years ago, the hydrated electron has been the subject of much interest. Hydrated electrons, which are free electrons in water, are found in fields ranging from biochemistry to radiation chemistry, so it is important that we understand the structure and dynamics of this species. Because of its high reactivity, the hydrated electron's structure has proven difficult to pin down, especially its molecular details. One-electron mixed quantum/classical molecular dynamics simulations have proven useful in helping elucidate the structure of the hydrated electron. The picture most commonly presented from these studies is one of the electron residing in a cavity, disrupting the local water structure much like an anion the size of bromide. Our group has recently proposed a completely different structure for the hydrated electron, which arose from rigorous calculations of a new electron-water potential. The picture that emerged was of an electron that does not occupy a cavity but instead draws water within itself; this non-cavity electron resides in a region of enhanced water density. The one-electron cavity and non-cavity models all predict similar experimental observables that probe the electronic structure of the hydrated electron, such as the optical absorption spectrum, which makes it difficult to determine which model most accurately describes the true structure of the hydrated electron. In this thesis, we work to calculate experimental observables for various simulated cavity and non-cavity models that are particularly sensitive to the local water structure near the electron, in an effort to distinguish the various models from each other. Two particular observables we are interested in are the resonance Raman spectrum and the temperature dependent optical absorption spectrum of the hydrated electron. We find that for both of these experiments, only the non-cavity model has qualitative agreement with experiment; the cavity models miss the

  14. Fast model of electron transport for radiographic spectrum simulation

    SciTech Connect

    Deresch, A. Bellon, C. Jaenisch, G.-R. Ewert, U.

    2015-03-31

    Correctly modeling the continuous photon spectrum of X-ray tubes requires detailed knowledge of the probability distribution of electron properties at the time of X-ray photon creation, in particular electron energy, depth within the target, and direction of movement. Semi-analytical X-ray spectrum models frequently assume a very simplified or even uniform distribution of electron direction. In the case of thick targets and small deviations from normal incidence this is a useful approximation. For thin targets or large deviations from normal incidence the correct distribution of electron directions becomes more important. As calculation speed is an important aspect of semi-analytical models compared to Monte Carlo simulations, fast evaluation of the distribution of electron properties is highly desirable. The approach presented here numerically evaluates the evolution of a discrete probability distribution of electron properties due to single electron scatter interactions within a plane target. This allows capturing the important aspects of the electron distribution while achieving runtimes of a few seconds up to a minute on a standard office PC.

  15. Electronic Structure and Bonding in Complex Biomolecule

    NASA Astrophysics Data System (ADS)

    Ouyang, Lizhi

    2005-03-01

    For over a century vitamin B12 and its enzyme cofactor derivates have persistently attracted research efforts for their vital biological role, unique Co-C bonding, rich red-ox chemistry, and recently their candidacies as drug delivery vehicles etc. However, our understanding of this complex metalorganic molecule's efficient enzyme activated catalytic power is still controversial. We have for the first time calculated the electronic structure, Mulliken effective charge and bonding of a whole Vitamin B12 molecule without any structural simplification by first- principles approaches based on density functional theory using structures determined by high resolution X-ray diffraction. A partial density of states analysis shows excellent agreement with X-ray absorption data and has been used successfully to interpret measured optical absorption spectra. Mulliken bonding analysis of B12 and its derivatives reveal noticeable correlations between the two axial ligands which could be exploited by the enzyme to control the catalytic process. Our calculated X-ray near edge structure of B12 and its derivates using Slater's transition state theory are also in good agreement with experiments. The same approach has been applied to other B12 derivatives, ferrocene peptides, and recently DNA molecules.

  16. Computational simulation of hot composite structures

    NASA Technical Reports Server (NTRS)

    Chamis, C. C.; Murthy, P. L. N.; Singhal, S. N.

    1991-01-01

    Three different computer codes developed in-house are described for application to hot composite structures. These codes include capabilities for: (1) laminate behavior (METCAN); (2) thermal/structural analysis of hot structures made from high temperature metal matrix composites (HITCAN); and (3) laminate tailoring (MMLT). Results for select sample cases are described to demonstrate the versatility as well as the application of these codes to specific situations. The sample case results show that METCAN can be used to simulate cyclic life in high temperature metal matrix composites; HITCAN can be used to evaluate the structural performance of curved panels as well as respective sensitivities of various nonlinearities, and MMLT can be used to tailor the fabrication process in order to reduce residual stresses in the matrix upon cool-down.

  17. Computational simulation of hot composites structures

    NASA Technical Reports Server (NTRS)

    Chamis, Christos C.; Murthy, P. L. N.; Singhal, S. N.

    1991-01-01

    Three different computer codes developed in-house are described for application to hot composite structures. These codes include capabilities for: (1) laminate behavior (METCAN); (2) thermal/structural analysis of hot structures made from high temperature metal matrix composites (HITCAN); and (3) laminate tailoring (MMLT). Results for select sample cases are described to demonstrate the versatility as well as the application of these codes to specific situations. The sample case results show that METCAN can be used to simulate cyclic life in high temperature metal matrix composites; HITCAN can be used to evaluate the structural performance of curved panels as well as respective sensitivities of various nonlinearities, and MMLT can be used to tailor the fabrication process in order to reduce residual stresses in the matrix upon cool-down.

  18. Multigrid Methods in Electronic Structure Calculations

    NASA Astrophysics Data System (ADS)

    Briggs, Emil

    1996-03-01

    Multigrid techniques have become the method of choice for a broad range of computational problems. Their use in electronic structure calculations introduces a new set of issues when compared to traditional plane wave approaches. We have developed a set of techniques that address these issues and permit multigrid algorithms to be applied to the electronic structure problem in an efficient manner. In our approach the Kohn-Sham equations are discretized on a real-space mesh using a compact representation of the Hamiltonian. The resulting equations are solved directly on the mesh using multigrid iterations. This produces rapid convergence rates even for ill-conditioned systems with large length and/or energy scales. The method has been applied to both periodic and non-periodic systems containing over 400 atoms and the results are in very good agreement with both theory and experiment. Example applications include a vacancy in diamond, an isolated C60 molecule, and a 64-atom cell of GaN with the Ga d-electrons in valence which required a 250 Ry cutoff. A particular strength of a real-space multigrid approach is its ready adaptability to massively parallel computer architectures. The compact representation of the Hamiltonian is especially well suited to such machines. Tests on the Cray-T3D have shown nearly linear scaling of the execution time up to the maximum number of processors (512). The MPP implementation has been used for studies of a large Amyloid Beta Peptide (C_146O_45N_42H_210) found in the brains of Alzheimers disease patients. Further applications of the multigrid method will also be described. (in collaboration D. J. Sullivan and J. Bernholc)

  19. Electronic and structural properties of metallic microclusters

    SciTech Connect

    Maiti, A.

    1992-04-01

    The first part of this thesis presents a first-order pseudopotential calculation at T=O of the total energy of small sodium clusters of size N<800. The calculation is based on a local-pseudopotential scheme and local-density correlation and exchange. A temperature-size (T-N) phase-diagram is then derived using the T=O results and Lindemann`s criterion for melting. The phase-diagram contains three regions of stability: (1) a liquid (jellium) phase at temperatures above the melting line T{sub M}(N) where cluster-stability occurs at electronic magic numbers: (2) a phase related to complete geometrical shells of body-centered-cubic structure at temperatures below the melting line; and (3) a close-packed structure at very low temperatures and sufficiently large N. The melting line drops to T{sub M}(N)=O for N<65, where electronic magic numbers are stable even at T=O. The phase diagram reduces asymptotically to the known phases of sodium as N{yields}{infinity}, including the known martensitic transformation at T{approximately}5 K. The second and the last part of this thesis consists of a study of small-cluster many-body systems by means of an on-site ``local`` chemical potential which allows the continuous variation of local electron-density. This method yields a criterion to distinguish particular features of a small cluster that are likely to survive in the large-N thermodynamic limit from those discontinuities that arise only from finite-size effects.

  20. Electronic and structural properties of metallic microclusters

    SciTech Connect

    Maiti, A.

    1992-04-01

    The first part of this thesis presents a first-order pseudopotential calculation at T=O of the total energy of small sodium clusters of size N<800. The calculation is based on a local-pseudopotential scheme and local-density correlation and exchange. A temperature-size (T-N) phase-diagram is then derived using the T=O results and Lindemann's criterion for melting. The phase-diagram contains three regions of stability: (1) a liquid (jellium) phase at temperatures above the melting line T{sub M}(N) where cluster-stability occurs at electronic magic numbers: (2) a phase related to complete geometrical shells of body-centered-cubic structure at temperatures below the melting line; and (3) a close-packed structure at very low temperatures and sufficiently large N. The melting line drops to T{sub M}(N)=O for N<65, where electronic magic numbers are stable even at T=O. The phase diagram reduces asymptotically to the known phases of sodium as N{yields}{infinity}, including the known martensitic transformation at T{approximately}5 K. The second and the last part of this thesis consists of a study of small-cluster many-body systems by means of an on-site local'' chemical potential which allows the continuous variation of local electron-density. This method yields a criterion to distinguish particular features of a small cluster that are likely to survive in the large-N thermodynamic limit from those discontinuities that arise only from finite-size effects.

  1. Dynamic Deployment Simulations of Inflatable Space Structures

    NASA Technical Reports Server (NTRS)

    Wang, John T.

    2005-01-01

    The feasibility of using Control Volume (CV) method and the Arbitrary Lagrangian Eulerian (ALE) method in LSDYNA to simulate the dynamic deployment of inflatable space structures is investigated. The CV and ALE methods were used to predict the inflation deployments of three folded tube configurations. The CV method was found to be a simple and computationally efficient method that may be adequate for modeling slow inflation deployment sine the inertia of the inflation gas can be neglected. The ALE method was found to be very computationally intensive since it involves the solving of three conservative equations of fluid as well as dealing with complex fluid structure interactions.

  2. On the filamentary structure of energetic electrons during flares

    NASA Astrophysics Data System (ADS)

    Drake, J.; Swisdak, M.; Shay, M.

    2007-12-01

    Simulations and analytic arguments are presented that demonstrate that magnetic reconnection in the tenuous high temperature corona does not occur as a single large-scale x-line. Rather the narrow current layers that form at x-lines form secondary magnetic islands at small spatial scales. An electron acceleration model based on the interaction of particles with many contracting islands has been developed. A consequence of particle acceleration in any multi-island system is that energetic particles are released in narrow streams with characteristic widths of the order of the electron skin depth. This is because electrons are released from islands as they reconnect with the macro-scale field of the corona or magnetosphere. The characteristic width of the released energetic electron streams correspond to the width of the reconnection dissipation region. Thus, energetic electrons do not propagate away from the reconnection site in the corona as a single large-scale front but as a filamentary web. As a result, the return current problem is transformed: the narrow filaments of energetic particles propagate parallel to the magnetic field as kinetic Alfven waves with propagation speeds comparable to the thermal velocity of the energetic particles. Simple estimates suggest that the conversion of particle to kinetic Alfven wave energy is efficient so that the wave and particle energy propagates together as a radiation front from the corona toward the solar surface. The structure and dynamics of this radiation front are being explored.

  3. X-ray and photoelectron spectroscopy of the structure, reactivity, and electronic structure of semiconductor nanocrystals

    SciTech Connect

    Hamad, K.S.

    2000-05-01

    Semiconductor nanocrystals are a system which has been the focus of interest due to their size dependent properties and their possible use in technological applications. Many chemical and physical properties vary systematically with the size of the nanocrystal and thus their study enables the investigation of scaling laws. Due to the increasing surface to volume ratio as size is decreased, the surfaces of nanocrystals are expected to have a large influence on their electronic, thermodynamic, and chemical behavior. In spite of their importance, nanocrystal surfaces are still relatively uncharacterized in terms of their structure, electronic properties, bonding, and reactivity. Investigation of nanocrystal surfaces is currently limited by what techniques to use, and which methods are suitable for nanocrystals is still being determined. This work presents experiments using x-ray and electronic spectroscopies to explore the structure, reactivity, and electronic properties of semiconductor (CdSe, InAs) nanocrystals and how they vary with size. Specifically, x-ray absorption near edge spectroscopy (XANES) in conjunction with multiple scattering simulations affords information about the structural disorder present at the surface of the nanocrystal. X-ray photoelectron spectroscopy (XPS) and ultra-violet photoelectron spectroscopy (UPS) probe the electronic structure in terms of hole screening, and also give information about band lineups when the nanocrystal is placed in electric contact with a substrate. XPS of the core levels of the nanocrystal as a function of photo-oxidation time yields kinetic data on the oxidation reaction occurring at the surface of the nanocrystal.

  4. Multidimensional simulations of the ELFA superradiant free electron laser

    NASA Astrophysics Data System (ADS)

    Pierini, P.; Fawley, W. M.; Sharp, W. M.

    1991-07-01

    ELFA (electron laser facility for acceleration) is a high-gain, microwave ( ν = 100 GHz) free electron laser (FEL) facility driven by an rf linac. ELFA will test the existence of the theoretically predicted regimes of strong and weak superradiance. Both regimes can be studied with the same FEL by changing the height of the interaction waveguide, which controls the radiation group velocity, and thus the relative slippage between electrons and photons. The operation of ELFA has been modeled using a modified version of the two-dimensional, time-dependent sideband code GINGER. The simulations take into account the time and space variations of the radiation field, as well as the space charge and transverse emittance of the electron beam. The sensitivity of the superradiant signal to variations of the beam emittance, energy and energy spread is examined.

  5. Numerical simulation of transient moisture transfer into an electronic enclosure

    NASA Astrophysics Data System (ADS)

    Nasirabadi, P. Shojaee; Jabbari, M.; Hattel, J. H.

    2016-06-01

    Electronic systems are sometimes exposed to harsh environmental conditions of temperature and humidity. Moisture transfer into electronic enclosures and condensation can cause several problems such as corrosion and alteration in thermal stresses. It is therefore essential to study the local climate inside the enclosures to be able to protect the electronic systems. In this work, moisture transfer into a typical electronic enclosure is numerically studied using CFD. In order to reduce the CPU-time and make a way for subsequent factorial design analysis, a simplifying modification is applied in which the real 3D geometry is approximated by a 2D axial symmetry one. The results for 2D and 3D models were compared in order to calibrate the 2D representation. Furthermore, simulation results were compared with experimental data and good agreement was found.

  6. Electronic structure of Ca, Sr, and Ba under pressure.

    NASA Technical Reports Server (NTRS)

    Animalu, A. O. E.; Heine, V.; Vasvari, B.

    1967-01-01

    Electronic band structure calculations phase of Ca, Sr and Ba over wide range of atomic volumes under pressure electronic band structure calculations for fcc phase of Ca, Sr and Ba over wide range of atomic volumes under pressure electronic band structure calculations for fcc phase of Ca, Sr and Ba over wide range of atomic volumes under pressure

  7. Reversible Hydrogen Storage Materials – Structure, Chemistry, and Electronic Structure

    SciTech Connect

    Robertson, Ian M.; Johnson, Duane D.

    2014-06-21

    To understand the processes involved in the uptake and release of hydrogen from candidate light-weight metal hydride storage systems, a combination of materials characterization techniques and first principle calculation methods have been employed. In addition to conventional microstructural characterization in the transmission electron microscope, which provides projected information about the through thickness microstructure, electron tomography methods were employed to determine the three-dimensional spatial distribution of catalyst species for select systems both before and after dehydrogenation. Catalyst species identification as well as compositional analysis of the storage material before and after hydrogen charging and discharging was performed using a combination of energy dispersive spectroscopy, EDS, and electron energy loss spectroscopy, EELS. The characterization effort was coupled with first-principles, electronic-structure and thermodynamic techniques to predict and assess meta-stable and stable phases, reaction pathways, and thermodynamic and kinetic barriers. Systems studied included:NaAlH4, CaH2/CaB6 and Ca(BH4)2, MgH2/MgB2, Ni-Catalyzed Magnesium Hydride, TiH2-Catalyzed Magnesium Hydride, LiBH4, Aluminum-based systems and Aluminum

  8. Simulations of Electron Density Perturbations in a Gas Discharge

    NASA Astrophysics Data System (ADS)

    Caplinger, James; Sotnikov, Vladimir; Main, Daniel

    2015-11-01

    Beginning with the idealized case of the Pierce diode, a series of particle-in-cell (PIC) simulations are conducted in order to characterize density perturbations in a laboratory gas discharge. This work is conducted to support future experimental investigations into electromagnetic scattering off of electron density perturbations excited by plasma flows. As a first step, 2D PIC simulations were conducted for the Pierce diode case, which is a simple model that exploits instabilities of a monochromatic electron beam between two grounded electrodes. These results were compared to the standard analytical solution. Departing from this idealized case we will include in the simulations electron-neutral collisions, particle creation from ionization, as well as an electric field generated by biased electrodes. A parameter study of electric field strength and collision frequency will be performed for values approaching the Pierce diode as well as extending to cases of expected laboratory parameters. If we can extract physical density spectra from simulations with parameters approaching experimental values, it may be possible to analyze electromagnetic scattering characteristics.

  9. Progress in Simulating Turbulent Electron Thermal Transport in NSTX

    SciTech Connect

    Guttenfelder, Walter; Kaye, S. M.; Ren, Y.; Bell, R. E.; Hammett, G. W.; LeBlanc, B. P.; Mikkelsen, D. R.; Peterson, J. L.; Nevins, W. M.; Candy, J.; Yuh, H.

    2013-07-17

    Nonlinear simulations based on multiple NSTX discharge scenarios have progressed to help differentiate unique instability mechanisms and to validate with experimental turbulence and transport data. First nonlinear gyrokinetic simulations of microtearing (MT) turbulence in a high-beta NSTX H-mode discharge predict experimental levels of electron thermal transport that are dominated by magnetic flutter and increase with collisionality, roughly consistent with energy confinement times in dimensionless collisionality scaling experiments. Electron temperature gradient (ETG) simulations predict significant electron thermal transport in some low and high beta discharges when ion scales are suppressed by E x B shear. Although the predicted transport in H-modes is insensitive to variation in collisionality (inconsistent with confinement scaling), it is sensitive to variations in other parameters, particularly density gradient stabilization. In reversed shear (RS) Lmode discharges that exhibit electron internal transport barriers, ETG transport has also been shown to be suppressed nonlinearly by strong negative magnetic shear, s<<0. In many high beta plasmas, instabilities which exhibit a stiff beta dependence characteristic of kinetic ballooning modes (KBM) are sometimes found in the core region. However, they do not have a distinct finite beta threshold, instead transitioning gradually to a trapped electron mode (TEM) as beta is reduced to zero. Nonlinear simulations of this "hybrid" TEM/KBM predict significant transport in all channels, with substantial contributions from compressional magnetic perturbations. As multiple instabilities are often unstable simultaneously in the same plasma discharge, even on the same flux surface, unique parametric dependencies are discussed which may be useful for distinguishing the different mechanisms experimentally.

  10. Annular dark field transmission electron microscopy for protein structure determination.

    PubMed

    Koeck, Philip J B

    2016-02-01

    Recently annular dark field (ADF) transmission electron microscopy (TEM) has been advocated as a means of recording images of biological specimens with better signal to noise ratio (SNR) than regular bright field images. I investigate whether and how such images could be used to determine the three-dimensional structure of proteins given that an ADF aperture with a suitable pass-band can be manufactured and used in practice. I develop an approximate theory of ADF-TEM image formation for weak amplitude and phase objects and test this theory using computer simulations. I also test whether these simulated images can be used to calculate a three-dimensional model of the protein using standard software and discuss problems and possible ways to overcome these. PMID:26656466

  11. Guiding-Center Simulations of Stormtime Ring Current Electrons

    NASA Astrophysics Data System (ADS)

    Liu, S.; Chen, M. W.; Lyons, L. R.; Korth, H.; Albert, J. M.; Roeder, J. L.; Anderson, P. C.

    2002-12-01

    We examine the stormtime injection of electrons to the stormtime ring current by simulating the drift and loss of electrons from the plasma sheet to the inner magnetosphere. We use a similar method and magnetic and electric field model that Chen et al. [JGR, 99, 5745-5759, 1994] used previously to account for the stormtime injection of ring current ions to determine the extent to which that model can also account for observed stormtime electron injections. The model traces the guiding-center motion of representative particles, having selected first adiabatic invariants μ. The magnetic field model is a dipole field plus constant southward IMF, and we impose corotation and a 25-kV quiescent Stern-Volland cross polar cap potential. We simulate two real storms (August 27, 1990, and October 10, 1990) by applying additional storm-associated enhancements in the convection electric field that are less well shielded than the Stern-Volland field. The enhancements in the cross-polar cap potential are obtained by linearly interpolating DMSP measurements of the cross polar cap potential minus an assumed 25-kV quiescent potential. We perform simulations for representative equatorially-mirroring electrons for μ = 1 MeV/G to 200 MeV/G. Using the simulation results, we map stormtime phase space distributions by invoking Liouville­_s Theorem modified by losses. We consider electron loss due to precipitation via a model in which there is strong diffusion far in the plasma sheet (L > ~8) and weak diffusion within the plasmasphere. The loss rates in the region L ~8 to the plasmapause boundary are based on diffusion rates calculated by Lyons [JGR, 79, 575-580, 1974]. We apply a boundary spectrum at geosynchronous orbit that is based on averaging 12 years of geosynchronous LANL/MPA electron data and is parameterized by Kp and binned in 0.5 hr MLT increments. The initial quiescent electron distribution for trapped electrons is taken from the steady-state balance between radial

  12. Mechanisms of electron acceptor utilization: Implications for simulating anaerobic biodegradation

    USGS Publications Warehouse

    Schreiber, M.E.; Carey, G.R.; Feinstein, D.T.; Bahr, J.M.

    2004-01-01

    Simulation of biodegradation reactions within a reactive transport framework requires information on mechanisms of terminal electron acceptor processes (TEAPs). In initial modeling efforts, TEAPs were approximated as occurring sequentially, with the highest energy-yielding electron acceptors (e.g. oxygen) consumed before those that yield less energy (e.g., sulfate). Within this framework in a steady state plume, sequential electron acceptor utilization would theoretically produce methane at an organic-rich source and Fe(II) further downgradient, resulting in a limited zone of Fe(II) and methane overlap. However, contaminant plumes often display much more extensive zones of overlapping Fe(II) and methane. The extensive overlap could be caused by several abiotic and biotic processes including vertical mixing of byproducts in long-screened monitoring wells, adsorption of Fe(II) onto aquifer solids, or microscale heterogeneity in Fe(III) concentrations. Alternatively, the overlap could be due to simultaneous utilization of terminal electron acceptors. Because biodegradation rates are controlled by TEAPs, evaluating the mechanisms of electron acceptor utilization is critical for improving prediction of contaminant mass losses due to biodegradation. Using BioRedox-MT3DMS, a three-dimensional, multi-species reactive transport code, we simulated the current configurations of a BTEX plume and TEAP zones at a petroleum- contaminated field site in Wisconsin. Simulation results suggest that BTEX mass loss due to biodegradation is greatest under oxygen-reducing conditions, with smaller but similar contributions to mass loss from biodegradation under Fe(III)-reducing, sulfate-reducing, and methanogenic conditions. Results of sensitivity calculations document that BTEX losses due to biodegradation are most sensitive to the age of the plume, while the shape of the BTEX plume is most sensitive to effective porosity and rate constants for biodegradation under Fe(III)-reducing and

  13. Mechanisms of electron acceptor utilization: implications for simulating anaerobic biodegradation.

    PubMed

    Schreiber, M E; Carey, G R; Feinstein, D T; Bahr, J M

    2004-09-01

    Simulation of biodegradation reactions within a reactive transport framework requires information on mechanisms of terminal electron acceptor processes (TEAPs). In initial modeling efforts, TEAPs were approximated as occurring sequentially, with the highest energy-yielding electron acceptors (e.g. oxygen) consumed before those that yield less energy (e.g., sulfate). Within this framework in a steady state plume, sequential electron acceptor utilization would theoretically produce methane at an organic-rich source and Fe(II) further downgradient, resulting in a limited zone of Fe(II) and methane overlap. However, contaminant plumes often display much more extensive zones of overlapping Fe(II) and methane. The extensive overlap could be caused by several abiotic and biotic processes including vertical mixing of byproducts in long-screened monitoring wells, adsorption of Fe(II) onto aquifer solids, or microscale heterogeneity in Fe(III) concentrations. Alternatively, the overlap could be due to simultaneous utilization of terminal electron acceptors. Because biodegradation rates are controlled by TEAPs, evaluating the mechanisms of electron acceptor utilization is critical for improving prediction of contaminant mass losses due to biodegradation. Using BioRedox-MT3DMS, a three-dimensional, multi-species reactive transport code, we simulated the current configurations of a BTEX plume and TEAP zones at a petroleum-contaminated field site in Wisconsin. Simulation results suggest that BTEX mass loss due to biodegradation is greatest under oxygen-reducing conditions, with smaller but similar contributions to mass loss from biodegradation under Fe(III)-reducing, sulfate-reducing, and methanogenic conditions. Results of sensitivity calculations document that BTEX losses due to biodegradation are most sensitive to the age of the plume, while the shape of the BTEX plume is most sensitive to effective porosity and rate constants for biodegradation under Fe(III)-reducing and

  14. Quasi-two dimensional simulations of electron thermal transport

    NASA Astrophysics Data System (ADS)

    Holder, B.; Horton, W.

    2003-10-01

    There exist two leading theoretical turbulent transport models which are driven by the electron temperature gradient and induce anomalous electron transport in tokamaks: (1) electron temperature gradient (ETG) and (2) trapped-electron mode (TEM) turbulence [1,2]. In ETG turbulence, the instability leads to the formation of small scale (on the order of q ρe R/L_Te and c / ω_pe) vortices which provide transport via the toroidal curvature analog of Rayleigh-Benard convection. In contrast, the larger scale (on the order of ρ_s) TEM/ITG turbulence has no clear critical electron temperature gradient and can be driven by the density gradient alone or the ion temperature gradient. Thus, we present 2D psuedo-spectral simulations of these two models and constrast their electron transport properties. Particular attention is given to the scaling of the anomalous heat flux with the electron temperature gradient, holding other parameters fixed. 1. G. G.Craddock, et al., Phys. Plasmas 1 (6), 1877 (1994). 2. D.A. Baver, P.W. Terry, and R. Gatto, Phys. Plasmas 9 (8), 3318 (2002).

  15. Global Kinetic Modeling of Banded Electron Structures in the Plasmasphere

    NASA Technical Reports Server (NTRS)

    Liemohn, M. W.; Khazanov, G. V.

    1997-01-01

    Significant fluxes of 10 eV to 30 keV electrons have been detected in the plasmasphere, appearing as banded structures in energy with broad spatial extents and slowly evolving over several days. It is thought that these populations are decaying plasma sheet electrons injected into the corotating region of near-Earth space. This capture can occur when the convective electric field drops rapidly and the Alfven boundary suddenly outward, trapping the inner edge of the plasma sheet along closed drift paths. Our bounce-averaged kinetic model of superthermal electron transport is able to simulate this capture and the subsequent drift, diffusion, and decay of the plasma cloud. Results of this simulation will be shown and discussed, from the initial injection during the elevated convection to the final loss of the particles. It is thought that not only Coulomb collisions but also wave-particle interactions play a significant role in altering the plasma cloud. Quasilinear diffusion is currently being incorporated into the model and the importance of this mechanism will be examined. Also, the high anisotropy of the trapped population could be unstable and generate plasma waves. These and other processes will be investigated to determine the final fate of the cloud and to quantify where, how, and when the energy of the plasma cloud is deposited. Comparisons with CRRES observations of these events are shown to verify the model and explain the data.

  16. Simulated Performance of the Wisconsin Superconducting Electron Gun

    SciTech Connect

    R.A. Bosch, K.J. Kleman, R.A. Legg

    2012-07-01

    The Wisconsin superconducting electron gun is modeled with multiparticle tracking simulations using the ASTRA and GPT codes. To specify the construction of the emittance-compensation solenoid, we studied the dependence of the output bunch's emittance upon the solenoid's strength and field errors. We also evaluated the dependence of the output bunch's emittance upon the bunch's initial emittance and the size of the laser spot on the photocathode. The results suggest that a 200-pC bunch with an emittance of about one mm-mrad can be produced for a free-electron laser.

  17. Short Rayleigh length free electron laser: Experiments and simulations

    NASA Astrophysics Data System (ADS)

    Crooker, P. P.; Colson, W. B.; Blau, J.; Burggraff, D.; Aguilar, J. Sans; Benson, S.; Neil, G.; Shinn, M.; Evtushenko, P.

    2008-09-01

    We report experiments at Jefferson National Accelerator Facility (Jlab) and computer simulations performed at the Naval Postgraduate School (NPS) designed to probe the small Rayleigh length regime. We compare the gain, power, and sensitivity to mirror and electron beam misalignments as a function of decreasing Rayleigh length. The agreement is quite good, with experiments and simulations showing comparable trends as the Rayleigh length is decreased. In particular, we find that the gain and power do not decrease substantially at short Rayleigh length, contrary to a common Gaussian-mode filling factor argument. Within currently achievable alignment tolerances, the gain and power are still acceptable for FEL operation.

  18. Online Simulation of Radiation Track Structure Project

    NASA Technical Reports Server (NTRS)

    Plante, Ianik

    2015-01-01

    Space radiation comprises protons, helium and high charged and energy (HZE) particles. High-energy particles are a concern for human space flight, because they are no known options for shielding astronauts from them. When these ions interact with matter, they damage molecules and create radiolytic species. The pattern of energy deposition and positions of the radiolytic species, called radiation track structure, is highly dependent on the charge and energy of the ion. The radiolytic species damage biological molecules, which may lead to several long-term health effects such as cancer. Because of the importance of heavy ions, the radiation community is very interested in the interaction of HZE particles with DNA, notably with regards to the track structure. A desktop program named RITRACKS was developed to simulate radiation track structure. The goal of this project is to create a web interface to allow registered internal users to use RITRACKS remotely.

  19. Contribution of electronic excitation to the structural evolution of ultrafast laser-irradiated tungsten nanofilms

    NASA Astrophysics Data System (ADS)

    Murphy, Samuel T.; Giret, Yvelin; Daraszewicz, Szymon L.; Lim, Anthony C.; Shluger, Alexander L.; Tanimura, Katsumi; Duffy, Dorothy M.

    2016-03-01

    The redistribution of the electron density in a material during laser irradiation can have a significant impact on its structural dynamics. This electronic excitation can be incorporated into two temperature molecular dynamics (2T-MD) simulations through the use of electronic temperature dependent potentials. Here, we study the structural dynamics of laser irradiated tungsten nanofilms using 2T-MD simulations with an electronic temperature dependent potential and compare the results to equivalent simulations that employ a ground-state interatomic potential. Electronic excitation leads to an expansion of the crystal and a decrease in the melting point of tungsten. During laser irradiation these factors ensure that the threshold fluences to the different melting regimes are reduced. Furthermore, both heterogenous and homogeneous melting are predicted to occur more rapidly due to excitation and oscillations in the film thickness will be accentuated.

  20. Multilevel domain decomposition for electronic structure calculations

    SciTech Connect

    Barrault, M. . E-mail: maxime.barrault@edf.fr; Cances, E. . E-mail: cances@cermics.enpc.fr; Hager, W.W. . E-mail: hager@math.ufl.edu; Le Bris, C. . E-mail: lebris@cermics.enpc.fr

    2007-03-01

    We introduce a new multilevel domain decomposition method (MDD) for electronic structure calculations within semi-empirical and density functional theory (DFT) frameworks. This method iterates between local fine solvers and global coarse solvers, in the spirit of domain decomposition methods. Using this approach, calculations have been successfully performed on several linear polymer chains containing up to 40,000 atoms and 200,000 atomic orbitals. Both the computational cost and the memory requirement scale linearly with the number of atoms. Additional speed-up can easily be obtained by parallelization. We show that this domain decomposition method outperforms the density matrix minimization (DMM) method for poor initial guesses. Our method provides an efficient preconditioner for DMM and other linear scaling methods, variational in nature, such as the orbital minimization (OM) procedure.

  1. Electronic structures of reconstructed zigzag silicene nanoribbons

    SciTech Connect

    Ding, Yi E-mail: wangyanli-04@tsinghua.org.cn; Wang, Yanli E-mail: wangyanli-04@tsinghua.org.cn

    2014-02-24

    Edge states and magnetism are crucial for spintronic applications of nanoribbons. Here, using first-principles calculations, we explore structural stabilities and electronic properties of zigzag silicene nanoribbons (ZSiNRs) with Klein and pentagon-heptagon reconstructions. Comparing to unreconstructed zigzag edges, deformed bare pentagon-heptagon ones are favored under H-poor conditions, while H-rich surroundings stabilize di-hydrogenated Klein edges. These Klein edges have analogous magnetism to zigzag ones, which also possess the electric-field-induced half-metallicity of nanoribbons. Moreover, diverse magnetic states can be achieved by asymmetric Klein and zigzag edges into ZSiNRs, which could be transformed from antiferromagnetic-semiconductors to bipolar spin-gapless-semiconductors and ferromagnetic-metals depending on edge hydrogenations.

  2. Electronic Structure Calculations of Highly Charged Ions

    NASA Astrophysics Data System (ADS)

    Bromley, Steve; Ziolkowski, Marcin; Marler, Joan

    2016-05-01

    Exotic systems like Highly Charged Ions (HCIs) are attracting more attention based on their properties and possible interactions. Abundance of HCIs in the solar wind and their interaction with the upper atmosphere puts them in the attention of astro- and atmospheric physicists. Also, their unique properties originating in the high charge make them an excellent candidate for precision measurements and the next generation of atomic clocks. For a better understanding of the dynamics of processes involving HCIs a combined theoretical and experimental effort is needed to study their basic properties and interactions. Both theory and experiment need to be combined due to the extreme nature of these systems. We present preliminary insight into electronic structure of light HCIs, their interactions with neutral atoms and dynamics of charge transfer processes.

  3. Vlasov Simulation of Electrostatic Solitary Structures in Multi-Component Plasmas

    NASA Technical Reports Server (NTRS)

    Umeda, Takayuki; Ashour-Abdalla, Maha; Pickett, Jolene S.; Goldstein, Melvyn L.

    2012-01-01

    Electrostatic solitary structures have been observed in the Earth's magnetosheath by the Cluster spacecraft. Recent theoretical work has suggested that these solitary structures are modeled by electron acoustic solitary waves existing in a four-component plasma system consisting of core electrons, two counter-streaming electron beams, and one species of background ions. In this paper, the excitation of electron acoustic waves and the formation of solitary structures are studied by means of a one-dimensional electrostatic Vlasov simulation. The present result first shows that either electron acoustic solitary waves with negative potential or electron phase-space holes with positive potential are excited in four-component plasma systems. However, these electrostatic solitary structures have longer duration times and higher wave amplitudes than the solitary structures observed in the magnetosheath. The result indicates that a high-speed and small free energy source may be needed as a fifth component. An additional simulation of a five-component plasma consisting of a stable four-component plasma and a weak electron beam shows the generation of small and fast electron phase-space holes by the bump-on-tail instability. The physical properties of the small and fast electron phase-space holes are very similar to those obtained by the previous theoretical analysis. The amplitude and duration time of solitary structures in the simulation are also in agreement with the Cluster observation.

  4. Digital system for structural dynamics simulation

    NASA Technical Reports Server (NTRS)

    Krauter, A. I.; Lagace, L. J.; Wojnar, M. K.; Glor, C.

    1982-01-01

    State-of-the-art digital hardware and software for the simulation of complex structural dynamic interactions, such as those which occur in rotating structures (engine systems). System were incorporated in a designed to use an array of processors in which the computation for each physical subelement or functional subsystem would be assigned to a single specific processor in the simulator. These node processors are microprogrammed bit-slice microcomputers which function autonomously and can communicate with each other and a central control minicomputer over parallel digital lines. Inter-processor nearest neighbor communications busses pass the constants which represent physical constraints and boundary conditions. The node processors are connected to the six nearest neighbor node processors to simulate the actual physical interface of real substructures. Computer generated finite element mesh and force models can be developed with the aid of the central control minicomputer. The control computer also oversees the animation of a graphics display system, disk-based mass storage along with the individual processing elements.

  5. Electron Liquids in Semiconductor Quantum Structures

    SciTech Connect

    Aron Pinczuk

    2009-05-25

    The groups led by Stormer and Pinczuk have focused this project on goals that seek the elucidation of novel many-particle effects that emerge in two-dimensional electron systems (2DES) as the result from fundamental quantum interactions. This experimental research is conducted under extreme conditions of temperature and magnetic field. From the materials point of view, the ultra-high mobility systems in GaAs/AlGaAs quantum structures continue to be at the forefront of this research. The newcomer materials are based on graphene, a single atomic layer of graphite. The graphene research is attracting enormous attention from many communities involved in condensed matter research. The investigated many-particle phenomena include the integer and fractional quantum Hall effect, composite fermions, and Dirac fermions, and a diverse group of electron solid and liquid crystal phases. The Stormer group performed magneto-transport experiments and far-infrared spectroscopy, while the Pinczuk group explores manifestations of such phases in optical spectra.

  6. Track structure of carbon ions: measurements and simulations.

    PubMed

    Conte, V; Colautti, P; Moro, D; Grosswendt, B

    2014-10-01

    The likelihood of radiation to produce clustered damages in irradiated biological tissue and the reparability of such damages are closely related to the stochastics of localised ionising interactions within small volumes of nanometre sizes, determined by the particle track structure. Track structure investigations in nanometre-sized volumes have been subject of research for several decades, mainly by means of Monte Carlo simulations. Today, the 'track-nanodosimeter', installed at the TANDEM-ALPI accelerator complex of LNL, is a measuring device able to count the electrons produced in a 20-nm equivalent sensitive site (De Nardo et al. A detector for track-nanodosimetry. Nucl. Instrum. Methods. Phys. Res. A 484: , 312-326 (2002)). It allows studying track structure properties both in the near neighbourhood of a primary particle trajectory and separately in the penumbra region. An extended study for different ionising particles of medical interest has been recently performed with the track-nanodosimeter (Conte et al. Track structure of light ions: experiments and simulations. New J. Phys. 14: , 093010, (2012)). Here, new experimental data and results of Monte Carlo simulations for 240- and 96-MeV (12)C-ions are presented and discussed. PMID:24249779

  7. Numerical simulations of time-resolved quantum electronics

    NASA Astrophysics Data System (ADS)

    Gaury, Benoit; Weston, Joseph; Santin, Matthieu; Houzet, Manuel; Groth, Christoph; Waintal, Xavier

    2014-01-01

    Numerical simulation has become a major tool in quantum electronics both for fundamental and applied purposes. While for a long time those simulations focused on stationary properties (e.g. DC currents), the recent experimental trend toward GHz frequencies and beyond has triggered a new interest for handling time-dependent perturbations. As the experimental frequencies get higher, it becomes possible to conceive experiments which are both time-resolved and fast enough to probe the internal quantum dynamics of the system. This paper discusses the technical aspects-mathematical and numerical-associated with the numerical simulations of such a setup in the time domain (i.e. beyond the single-frequency AC limit). After a short review of the state of the art, we develop a theoretical framework for the calculation of time-resolved observables in a general multiterminal system subject to an arbitrary time-dependent perturbation (oscillating electrostatic gates, voltage pulses, time-varying magnetic fields, etc.) The approach is mathematically equivalent to (i) the time-dependent scattering formalism, (ii) the time-resolved non-equilibrium Green’s function (NEGF) formalism and (iii) the partition-free approach. The central object of our theory is a wave function that obeys a simple Schrödinger equation with an additional source term that accounts for the electrons injected from the electrodes. The time-resolved observables (current, density, etc.) and the (inelastic) scattering matrix are simply expressed in terms of this wave function. We use our approach to develop a numerical technique for simulating time-resolved quantum transport. We find that the use of this wave function is advantageous for numerical simulations resulting in a speed up of many orders of magnitude with respect to the direct integration of NEGF equations. Our technique allows one to simulate realistic situations beyond simple models, a subject that was until now beyond the simulation capabilities

  8. Note: Simulation and test of a strip source electron gun

    SciTech Connect

    Iqbal, Munawar; Islam, G. U.; Misbah, I.; Iqbal, O.; Zhou, Z.

    2014-06-15

    We present simulation and test of an indirectly heated strip source electron beam gun assembly using Stanford Linear Accelerator Center (SLAC) electron beam trajectory program. The beam is now sharply focused with 3.04 mm diameter in the post anode region at 15.9 mm. The measured emission current and emission density were 1.12 A and 1.15 A/cm{sup 2}, respectively, that corresponds to power density of 11.5 kW/cm{sup 2}, at 10 kV acceleration potential. The simulated results were compared with then and now experiments and found in agreement. The gun is without any biasing, electrostatic and magnetic fields; hence simple and inexpensive. Moreover, it is now more powerful and is useful for accelerators technology due to high emission and low emittance parameters.

  9. The Electronic Structure of Cd33Se33 Quantum Dots Passivated with Various [Me(bpy)3]2+ Complexes: A Comparative Study Based on DFT and TDDFT Simulation

    NASA Astrophysics Data System (ADS)

    Cui, Peng; Mayo, Michael; Kilina, Svetlana

    2013-03-01

    Quantum dots (QDs) have attracted a great deal of attention in recent years, in part, due to their tunable photoelectric properties. In particular, the use of ligands to passivate the surface of QDs was found to introduce hybrid band structures which could affect the photoelectric properties of QDs. Specifically, it has been shown that the photon-electron relaxation rate of QDs can be accelerated by surface passivation with ligands. The bipyridine dye has the lowest exciting energy due to the metal to ligand charge transfer in nature, so in this study we investigated different tris(bipyridine) metal(II) complex ([Me(bpy)3]2+ (Me =Cadmium, Chromium, Iron, Osmium, Nickel, Ruthenium) ligands to passivate the surface of Cd33Se33 (QDs). We also investigate the hybrid band structure and absorption spectrum. The QDs-[Me(bpy)3]2+ structure was optimized through density functional method (DFT), and the density of states of different components of QDs-[Me(bpy)3]2+ was revealed. The bypiridine was found to introduce a lower conduction band into QDs, and the valence band of the metal was found close to the edge of valence band of QDs after adding solvent. In addition, we use time dependent density functional theory (TDDFT) to study the excited electron states of the hybrid structure.

  10. Simulating electron energy loss spectroscopy with the MNPBEM toolbox

    NASA Astrophysics Data System (ADS)

    Hohenester, Ulrich

    2014-03-01

    Within the MNPBEM toolbox, we show how to simulate electron energy loss spectroscopy (EELS) of plasmonic nanoparticles using a boundary element method approach. The methodology underlying our approach closely follows the concepts developed by García de Abajo and coworkers (Garcia de Abajo, 2010). We introduce two classes eelsret and eelsstat that allow in combination with our recently developed MNPBEM toolbox for a simple, robust, and efficient computation of EEL spectra and maps. The classes are accompanied by a number of demo programs for EELS simulation of metallic nanospheres, nanodisks, and nanotriangles, and for electron trajectories passing by or penetrating through the metallic nanoparticles. We also discuss how to compute electric fields induced by the electron beam and cathodoluminescence. Catalogue identifier: AEKJ_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEKJ_v2_0.html Program obtainable from: CPC Program Library, Queen’s University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 38886 No. of bytes in distributed program, including test data, etc.: 1222650 Distribution format: tar.gz Programming language: Matlab 7.11.0 (R2010b). Computer: Any which supports Matlab 7.11.0 (R2010b). Operating system: Any which supports Matlab 7.11.0 (R2010b). RAM:≥1 GB Classification: 18. Catalogue identifier of previous version: AEKJ_v1_0 Journal reference of previous version: Comput. Phys. Comm. 183 (2012) 370 External routines: MESH2D available at www.mathworks.com Does the new version supersede the previous version?: Yes Nature of problem: Simulation of electron energy loss spectroscopy (EELS) for plasmonic nanoparticles. Solution method: Boundary element method using electromagnetic potentials. Reasons for new version: The new version of the toolbox includes two additional classes for the simulation of electron energy

  11. Electron transfer, decoherence, and protein dynamics: insights from atomistic simulations.

    PubMed

    Narth, Christophe; Gillet, Natacha; Cailliez, Fabien; Lévy, Bernard; de la Lande, Aurélien

    2015-04-21

    Electron transfer in biological systems drives the processes of life. From cellular respiration to photosynthesis and enzymatic catalysis, electron transfers (ET) are chemical processes on which essential biological functions rely. Over the last 40 years, scientists have sought understanding of how these essential processes function in biology. One important breakthrough was the discovery that Marcus theory (MT) of electron transfer is applicable to biological systems. Chemists have experimentally collected both the reorganization energies (λ) and the driving forces (ΔG°), two parameters of Marcus theory, for a large variety of ET processes in proteins. At the same time, theoretical chemists have developed computational approaches that rely on molecular dynamics and quantum chemistry calculations to access numerical estimates of λ and ΔG°. Yet another crucial piece in determining the rate of an electron transfer is the electronic coupling between the initial and final electronic wave functions. This is an important prefactor in the nonadiabatic rate expression, since it reflects the probability that an electron tunnels from the electron donor to the acceptor through the intervening medium. The fact that a protein matrix supports electron tunneling much more efficiently than vacuum is now well documented, both experimentally and theoretically. Meanwhile, many chemists have provided examples of the rich physical chemistry that can be induced by protein dynamics. This Account describes our studies of the dynamical effects on electron tunneling. We present our analysis of two examples of natural biological systems through MD simulations and tunneling pathway analyses. Through these examples, we show that protein dynamics sustain efficient tunneling. Second, we introduce two time scales: τcoh and τFC. The former characterizes how fast the electronic coupling varies with nuclear vibrations (which cause dephasing). The latter reflects the time taken by the system

  12. Monte Carlo simulation of electron swarm parameters in O2

    NASA Astrophysics Data System (ADS)

    Settaouti, A.; Settaouti, L.

    2007-03-01

    Oxygen plasmas have found numerous applications in plasma processing, such as reactive sputtering, dry etching of polymers, oxidation, and resist removal of semiconductors. Swarm and transport coefficients are essential for better understanding and modelling of these gas discharge processes. The electron swarms in a gas under the influence of an electric field can be simulated with the help of a Monte Carlo method. The swarm parameters evaluated are compared with experimental results.

  13. Xyce Parallel Electronic Simulator - User's Guide, Version 1.0

    SciTech Connect

    HUTCHINSON, SCOTT A; KEITER, ERIC R.; HOEKSTRA, ROBERT J.; WATERS, LON J.; RUSSO, THOMAS V.; RANKIN, ERIC LAMONT; WIX, STEVEN D.

    2002-11-01

    This manual describes the use of the Xyce Parallel Electronic Simulator code for simulating electrical circuits at a variety of abstraction levels. The Xyce Parallel Electronic Simulator has been written to support,in a rigorous manner, the simulation needs of the Sandia National Laboratories electrical designers. As such, the development has focused on improving the capability over the current state-of-the-art in the following areas: (1) Capability to solve extremely large circuit problems by supporting large-scale parallel computing platforms (up to thousands of processors). Note that this includes support for most popular parallel and serial computers. (2) Improved performance for all numerical kernels (e.g., time integrator, nonlinear and linear solvers) through state-of-the-art algorithms and novel techniques. (3) A client-server or multi-tiered operating model wherein the numerical kernel can operate independently of the graphical user interface (GUI). (4) Object-oriented code design and implementation using modern coding-practices that ensure that the Xyce Parallel Electronic Simulator will be maintainable and extensible far into the future. The code is a parallel code in the most general sense of the phrase--a message passing parallel implementation--which allows it to run efficiently on the widest possible number of computing platforms. These include serial, shared-memory and distributed-memory parallel as well as heterogeneous platforms. Furthermore, careful attention has been paid to the specific nature of circuit-simulation problems to ensure that optimal parallel efficiency is achieved even as the number of processors grows. Another feature required by designers is the ability to add device models, many specific to the needs of Sandia, to the code. To this end, the device package in the Xyce Parallel Electronic Simulator is designed to support a variety of device model inputs. These input formats include standard analytical models, behavioral models

  14. Exchange coupling in transition metal monoxides: Electronic structure calculations

    SciTech Connect

    Fischer, Guntram; Daene, Markus W; Ernst, Arthur; Bruno, Patrick; Lueders, Martin; Szotek, Zdzislawa; Temmerman, Walter M; Wolfam, Hergert

    2009-01-01

    An ab initio study of magnetic-exchange interactions in antiferromagnetic and strongly correlated 3d transition metal monoxides is presented. Their electronic structure is calculated using the local self-interaction correction approach, implemented within the Korringa-Kohn-Rostoker band-structure method, which is based on multiple scattering theory. The Heisenberg exchange constants are evaluated with the magnetic force theorem. Based on these the corresponding Neel temperatures TN and spin-wave dispersions are calculated. The Neel temperatures are obtained using mean-field approximation, random-phase approximation and Monte Carlo simulations. The pressure dependence of TN is investigated using exchange constants calculated for different lattice constants. All the calculated results are compared to experimental data.

  15. Electron transport in magnetrons by a posteriori Monte Carlo simulations

    NASA Astrophysics Data System (ADS)

    Costin, C.; Minea, T. M.; Popa, G.

    2014-02-01

    Electron transport across magnetic barriers is crucial in all magnetized plasmas. It governs not only the plasma parameters in the volume, but also the fluxes of charged particles towards the electrodes and walls. It is particularly important in high-power impulse magnetron sputtering (HiPIMS) reactors, influencing the quality of the deposited thin films, since this type of discharge is characterized by an increased ionization fraction of the sputtered material. Transport coefficients of electron clouds released both from the cathode and from several locations in the discharge volume are calculated for a HiPIMS discharge with pre-ionization operated in argon at 0.67 Pa and for very short pulses (few µs) using the a posteriori Monte Carlo simulation technique. For this type of discharge electron transport is characterized by strong temporal and spatial dependence. Both drift velocity and diffusion coefficient depend on the releasing position of the electron cloud. They exhibit minimum values at the centre of the race-track for the secondary electrons released from the cathode. The diffusion coefficient of the same electrons increases from 2 to 4 times when the cathode voltage is doubled, in the first 1.5 µs of the pulse. These parameters are discussed with respect to empirical Bohm diffusion.

  16. Multiscale approach to the electronic structure of doped semiconductor surfaces

    NASA Astrophysics Data System (ADS)

    Sinai, Ofer; Hofmann, Oliver T.; Rinke, Patrick; Scheffler, Matthias; Heimel, Georg; Kronik, Leeor

    2015-02-01

    The inclusion of the global effects of semiconductor doping poses a unique challenge for first-principles simulations, because the typically low concentration of dopants renders an explicit treatment intractable. Furthermore, the width of the space-charge region (SCR) at charged surfaces often exceeds realistic supercell dimensions. Here, we present a multiscale technique that fully addresses these difficulties. It is based on the introduction of a charged sheet, mimicking the SCR-related field, along with free charge which mimics the bulk charge reservoir, such that the system is neutral overall. These augment a slab comprising "pseudoatoms" possessing a fractional nuclear charge matching the bulk doping concentration. Self-consistency is reached by imposing charge conservation and Fermi level equilibration between the bulk, treated semiclassically, and the electronic states of the slab, which are treated quantum-mechanically. The method, called CREST—the charge-reservoir electrostatic sheet technique—can be used with standard electronic structure codes. We validate CREST using a simple tight-binding model, which allows for comparison of its results with calculations encompassing the full SCR explicitly. Specifically, we show that CREST successfully predicts scenarios spanning the range from no to full Fermi level pinning. We then employ it with density functional theory, obtaining insight into the doping dependence of the electronic structures of the metallic "clean-cleaved" Si(111) surface and its semiconducting (2 ×1 ) reconstructions.

  17. Simulation analysis for ion assisted fast ignition using structured targets

    NASA Astrophysics Data System (ADS)

    Sakagami, H.; Johzaki, T.; Sunahara, A.; Nagatomo, H.

    2016-05-01

    As the heating efficiency by fast electrons in the fast ignition scheme is estimated to be very low due to their large divergence angle and high energy. To mitigate this problem, low-density plastic foam, which can generate not only proton (H+) but also carbon (C6+) beams, can be introduced to currently used cone-guided targets and additional core heating by ions is expected. According to 2D PIC simulations, it is found that the ion beams also diverge by the static electric field and concave surface deformation. Thus structured targets are suggested to optimize ion beam characteristics, and their improvement and core heating enhancement by ion beams are confirmed.

  18. Modelling and simulation of beam formation in electron guns

    NASA Astrophysics Data System (ADS)

    Sabchevski, S.; Mladenov, G.; Titov, A.; Barbarich, I.

    1996-02-01

    This paper describes a new PC version of the software package GUN-EBT for computer simulation of beam formation in rotationally symmetric electron guns with thermionic cathodes. It is based on a self-consistent physical model which takes into account the beam space charge and the initial velocities effects. The theoretical framework used for both the formulation of the model and for the interpretation of the results of numerical experiments is the formalism of the charged particle dynamics in phase space. This enables not only a trajectory analysis (ray tracing) but also a phase-space analysis of beams to be performed. The package can be used as an effective tool for computer aided design and optimization of electron guns in various electron-optical systems. The operation of the package is illustrated with a typical example.

  19. Simulation of Electron-Beam Irradiation of Skin Tissue Model

    SciTech Connect

    Miller, John H.; Suleiman, Atef; Chrisler, William B.; Sowa, Marianne B.

    2011-01-03

    Monte Carlo simulation of electrons stopping in liquid water was used to model the penetration and dose distribution of electron beams incident on the full-thickness EpiDermTM skin model (MatTek, Ashland, VA). This 3D tissue model has a fully developed basement membrane separating an epidermal layer of keratinocytes in various stages of differentiation from a dermal layer of fibroblast embedded in collagen. The simulations were motivated by a desire to selectively expose the epidermal layer to low linear-energy-transfer (LET) radiation in the presence of a non-irradiated dermal layer. Using the variable energy electron microbeam at the Pacific Northwest National Laboratory (PNNL) as a model of device characteristics and irradiation geometry, we find that at the highest beam energy available (90 keV), the estimated 90th percentile of penetration remains in the epidermal layer. To investigate the depth-dose distribution, we calculated lineal energy spectra for 10um thick layers near the 10th, 50th, and 90th percentile of penetration by the 90 keV electron beam. Biphasic spectra showed an increasing component of "stoppers" with increasing depth. Despite changes in the lineal energy spectra, the main effect on dose deposition with increasing depth is the screening effect of tissue above the layer of interest.

  20. Martian soil simulant: Focus on secondary electron emission

    NASA Astrophysics Data System (ADS)

    Pavlu, Jiri; Beranek, Martin; Vaverka, Jakub; Richterova, Ivana; Safrankova, Jana; Nemecek, Zdenek

    2013-04-01

    Growing interest in dust charging physics is connected with several lander missions (running or planned) to the Moon, Mars, and Mercury. In support of these missions, simulations in laboratories are expected tools to optimize in situ explorations and measurements. In this paper, we have investigated some of the electrical properties of a Martian soil simulant (JSC Mars-1) using the dust charging experiment, where a single dust grain is trapped in a vacuum chamber and its secondary electron emission is studied. The exposure of the grain to the electron beam revealed that the grain surface potential is low and generally determined by a mean atomic number of the grain material at the low-beam energies (< 1 keV). Whereas it can reach a limit of the field ion emission being irradiated by energetic electrons (> 5 keV). Observations are also compared with our advanced numerical model of the secondary electron emission which takes into account (besides chemical content and dimension) an influence of shape and surface roughness.

  1. Numerical simulation and design of a thermionic electron gun

    NASA Astrophysics Data System (ADS)

    Hoseinzade, M.; Nijatie, M.; Sadighzadeh, A.

    2016-05-01

    This paper reports the simulation of an electron gun. The effects on the beam quality of some parameters on the beam quality were studied and optimal choices were identified. It gives numerical beam qualities for a common electrostatic triode gun, and the dependencies on design parameters such as electrode geometries and bias voltages to these electrodes are shown. An electron beam of diameter 5 mm with energy of 5 keV was assumed for the simulation process. Some design parameters were identified as variable parameters in the presence of space charge. These parameters are the inclination angle of emission electrode, the applied voltage to the focusing electrode, the gap width between the emission electrode and the focusing electrode and the diameter of the focusing electrode. The triode extraction system is designed and optimized by using CST software (for Particle Beam Simulations). The physical design of the extraction system is given in this paper. From the simulation results, it is concluded that the inclination angle of the emission electrode is optimized at 22.5°, the applied voltage to the focusing electrode was optimized and found to be V foc = ‑600 V, the optimal separation distance (gap between emission electrode and focusing electrode) is 4 mm, and the optimal diameter of the emission electrode is 14 mm. Initial results for these efforts aimed at emittance improvement are also given.

  2. Simulations of Relativistic Collisionless Shocks: Shock Structure and Particle Acceleration

    SciTech Connect

    Spitkovsky, Anatoly; /KIPAC, Menlo Park

    2006-04-10

    We discuss 3D simulations of relativistic collisionless shocks in electron-positron pair plasmas using the particle-in-cell (PIC) method. The shock structure is mainly controlled by the shock's magnetization (''sigma'' parameter). We demonstrate how the structure of the shock varies as a function of sigma for perpendicular shocks. At low magnetizations the shock is mediated mainly by the Weibel instability which generates transient magnetic fields that can exceed the initial field. At larger magnetizations the shock is dominated by magnetic reflections. We demonstrate where the transition occurs and argue that it is impossible to have very low magnetization collisionless shocks in nature (in more than one spatial dimension). We further discuss the acceleration properties of these shocks, and show that higher magnetization perpendicular shocks do not efficiently accelerate nonthermal particles in 3D. Among other astrophysical applications, this may pose a restriction on the structure and composition of gamma-ray bursts and pulsar wind outflows.

  3. Structure and design of the electron lens for RHIC

    SciTech Connect

    Pikin, A.; Fischer, W.; Alessi, J.; Anerella, M.; Beebe, E. Gassner, D.; Gu, X.; Gupta, R.; Hock, J.; Jain, A.; Lambiase, R.; Luo, Y.; Montag, C.; Okamura, M.; Tan, Y.; Tuozzolo, J.; Thieberger, P.; Zhang, W.

    2011-03-28

    Two electron lenses for a head-on beam-beam compensation are being planned for RHIC; one for each circulating proton beam. The transverse profile of the electron beam will be Gaussian up to a maximum radius of r{sub e} = 3{sigma}. Simulations and design of the electron gun with Gaussian radial emission current density profile and of the electron collector are presented. Ions of the residual gas generated in the interaction region by electron and proton beams will be removed by an axial gradient of the electric field towards the electron collector. A method for the optical observation of the transverse profile of the electron beam is described.

  4. Xyce parallel electronic simulator : users' guide. Version 5.1.

    SciTech Connect

    Mei, Ting; Rankin, Eric Lamont; Thornquist, Heidi K.; Santarelli, Keith R.; Fixel, Deborah A.; Coffey, Todd Stirling; Russo, Thomas V.; Schiek, Richard Louis; Keiter, Eric Richard; Pawlowski, Roger Patrick

    2009-11-01

    This manual describes the use of the Xyce Parallel Electronic Simulator. Xyce has been designed as a SPICE-compatible, high-performance analog circuit simulator, and has been written to support the simulation needs of the Sandia National Laboratories electrical designers. This development has focused on improving capability over the current state-of-the-art in the following areas: (1) Capability to solve extremely large circuit problems by supporting large-scale parallel computing platforms (up to thousands of processors). Note that this includes support for most popular parallel and serial computers. (2) Improved performance for all numerical kernels (e.g., time integrator, nonlinear and linear solvers) through state-of-the-art algorithms and novel techniques. (3) Device models which are specifically tailored to meet Sandia's needs, including some radiation-aware devices (for Sandia users only). (4) Object-oriented code design and implementation using modern coding practices that ensure that the Xyce Parallel Electronic Simulator will be maintainable and extensible far into the future. Xyce is a parallel code in the most general sense of the phrase - a message passing parallel implementation - which allows it to run efficiently on the widest possible number of computing platforms. These include serial, shared-memory and distributed-memory parallel as well as heterogeneous platforms. Careful attention has been paid to the specific nature of circuit-simulation problems to ensure that optimal parallel efficiency is achieved as the number of processors grows. The development of Xyce provides a platform for computational research and development aimed specifically at the needs of the Laboratory. With Xyce, Sandia has an 'in-house' capability with which both new electrical (e.g., device model development) and algorithmic (e.g., faster time-integration methods, parallel solver algorithms) research and development can be performed. As a result, Xyce is a unique electrical

  5. Xyce Parallel Electronic Simulator : users' guide, version 4.1.

    SciTech Connect

    Mei, Ting; Rankin, Eric Lamont; Thornquist, Heidi K.; Santarelli, Keith R.; Fixel, Deborah A.; Coffey, Todd Stirling; Russo, Thomas V.; Schiek, Richard Louis; Keiter, Eric Richard; Pawlowski, Roger Patrick

    2009-02-01

    This manual describes the use of the Xyce Parallel Electronic Simulator. Xyce has been designed as a SPICE-compatible, high-performance analog circuit simulator, and has been written to support the simulation needs of the Sandia National Laboratories electrical designers. This development has focused on improving capability over the current state-of-the-art in the following areas: (1) Capability to solve extremely large circuit problems by supporting large-scale parallel computing platforms (up to thousands of processors). Note that this includes support for most popular parallel and serial computers. (2) Improved performance for all numerical kernels (e.g., time integrator, nonlinear and linear solvers) through state-of-the-art algorithms and novel techniques. (3) Device models which are specifically tailored to meet Sandia's needs, including some radiation-aware devices (for Sandia users only). (4) Object-oriented code design and implementation using modern coding practices that ensure that the Xyce Parallel Electronic Simulator will be maintainable and extensible far into the future. Xyce is a parallel code in the most general sense of the phrase - a message passing parallel implementation - which allows it to run efficiently on the widest possible number of computing platforms. These include serial, shared-memory and distributed-memory parallel as well as heterogeneous platforms. Careful attention has been paid to the specific nature of circuit-simulation problems to ensure that optimal parallel efficiency is achieved as the number of processors grows. The development of Xyce provides a platform for computational research and development aimed specifically at the needs of the Laboratory. With Xyce, Sandia has an 'in-house' capability with which both new electrical (e.g., device model development) and algorithmic (e.g., faster time-integration methods, parallel solver algorithms) research and development can be performed. As a result, Xyce is a unique electrical

  6. First principles electron transport simulations in the Kondo regime

    NASA Astrophysics Data System (ADS)

    Rungger, Ivan; Radonjic, Milos; Appelt, Wilhelm; Chioncel, Liviu; Droghetti, Andrea

    When magnetic atoms, molecules or thin films are brought into contact with metals the electron-electron interaction leads to the appearance of the correlated Kondo state at low temperatures. In this talk we will present results for the electronic structure and conductance in the Kondo regime of recent STM and break junction experiments for stable radical molecules, which correspond to spin half molecular magnets. We will outline the methodological approach to evaluate the conductance of such systems from first principles, as implemented in the Smeagol electron transport code. The method combines the density functional theory (DFT) with Anderson impurity solvers within the continuum time quantum Monte Carlo (CTQMC) and numerical renormalization group (NRG) approaches.

  7. Generation of superhot electrons by intense field structures

    SciTech Connect

    Salomaa, R. R. E.; Karttunen, S. J.; Paettikangas, T. J. H.; Mulser, P.; Schneider, W.

    1998-02-20

    Strong, localized electrostatic fields created in laser plasma interactions act as a source of hot electrons. We have derived analytical formulas based on adiabatic invariants for explaining of the main characteristics of the electron spectra found in test particle calculations and in full wave-particle simulations. The electrons are treated relativistically. Simple models for phenomenological description of nonlinear wave damping are discussed.

  8. Hybrid simulations of magnetic reconnection with kinetic ions and fluid electron pressure anisotropy

    DOE PAGESBeta

    Le, A.; Daughton, W.; Karimabadi, H.; Egedal, J.

    2016-03-16

    We present the first hybrid simulations with kinetic ions and recently developed equations of state for the electron fluid appropriate for reconnection with a guide field. The equations of state account for the main anisotropy of the electron pressure tensor.Magnetic reconnection is studied in two systems, an initially force-free current sheet and a Harris sheet. The hybrid model with the equations of state is compared to two other models, hybrid simulations with isothermal electrons and fully kinetic simulations. Including the anisotropicequations of state in the hybrid model provides a better match to the fully kinetic model. In agreement with fullymore » kinetic results, the main feature captured is the formation of an electron current sheet that extends several ion inertial lengths. This electron current sheet modifies the Hall magnetic field structure near the X-line, and it is not observed in the standard hybrid model with isotropic electrons. The saturated reconnection rate in this regime nevertheless remains similar in all three models. Here, implications for global modeling are discussed.« less

  9. RESCU: A real space electronic structure method

    NASA Astrophysics Data System (ADS)

    Michaud-Rioux, Vincent; Zhang, Lei; Guo, Hong

    2016-02-01

    In this work we present RESCU, a powerful MATLAB-based Kohn-Sham density functional theory (KS-DFT) solver. We demonstrate that RESCU can compute the electronic structure properties of systems comprising many thousands of atoms using modest computer resources, e.g. 16 to 256 cores. Its computational efficiency is achieved from exploiting four routes. First, we use numerical atomic orbital (NAO) techniques to efficiently generate a good quality initial subspace which is crucially required by Chebyshev filtering methods. Second, we exploit the fact that only a subspace spanning the occupied Kohn-Sham states is required, and solving accurately the KS equation using eigensolvers can generally be avoided. Third, by judiciously analyzing and optimizing various parts of the procedure in RESCU, we delay the O (N3) scaling to large N, and our tests show that RESCU scales consistently as O (N2.3) from a few hundred atoms to more than 5000 atoms when using a real space grid discretization. The scaling is better or comparable in a NAO basis up to the 14,000 atoms level. Fourth, we exploit various numerical algorithms and, in particular, we introduce a partial Rayleigh-Ritz algorithm to achieve efficiency gains for systems comprising more than 10,000 electrons. We demonstrate the power of RESCU in solving KS-DFT problems using many examples running on 16, 64 and/or 256 cores: a 5832 Si atoms supercell; a 8788 Al atoms supercell; a 5324 Cu atoms supercell and a small DNA molecule submerged in 1713 water molecules for a total 5399 atoms. The KS-DFT is entirely converged in a few hours in all cases. Our results suggest that the RESCU method has reached a milestone of solving thousands of atoms by KS-DFT on a modest computer cluster.

  10. Computational simulation and interpretation of the low-lying excited electronic states and electronic spectrum of thioanisole.

    PubMed

    Li, Shaohong L; Xu, Xuefei; Truhlar, Donald G

    2015-08-21

    Three singlet states, namely a closed-shell ground state and two excited states with (1)ππ* and (1)nσ* character, have been suggested to be responsible for the radiationless decay or photochemical reaction of photoexcited thioanisole. The correct interpretation of the electronic spectrum is critical for understanding the character of these low-lying excited states, but the experimental spectrum is yet to be fully interpreted. In the work reported here, we investigated the nature of those three states and a fourth singlet state of thioanisole using electronic structure calculations by multireference perturbation theory, by completely-renormalized equation-of-motion coupled cluster theory with single and double excitations and noniterative inclusion of connected triples (CR-EOM-CCSD(T)), and by linear-response time-dependent density functional theory (TDDFT). We clarified the assignment of the electronic spectrum by simulating it using a normal-mode sampling approach combined with TDDFT in the Tamm-Dancoff approximation (TDA). The understanding of the electronic states and of the accuracy of the electronic structure methods lays the foundation of our future work of constructing potential energy surfaces. PMID:26088195

  11. Elastic properties and electronic structures of lanthanide hexaborides

    NASA Astrophysics Data System (ADS)

    Duan, Jie; Zhou, Tong; Zhang, Li; Du, Ji-Guang; Jiang, Gang; Wang, Hong-Bin

    2015-09-01

    The structural, elastic, and electronic properties of a series of lanthanide hexaborides (LnB6) have been investigated by performing ab initio calculations based on the density functional theory using the Vienna ab initio simulation package. The calculated lattice and elastic constants of LnB6 are in good agreement with the available experimental data and other theoretical results. The polycrystalline Young’s modulus, shear modulus, the ratio of bulk to shear modulus B/G, Poisson’s ratios, Zener anisotropy factors, as well as the Debye temperature are calculated, and all of the properties display some regularity with increasing atomic number of lanthanide atoms, whereas anomalies are observed for EuB6 and YbB6. In addition, detailed electronic structure calculations are carried out to shed light on the peculiar elastic properties of LnB6. The total density of states demonstrates the existence of a pseudogap and indicates lower structure stability of EuB6 and YbB6 compared with others.

  12. Electronic Structure and Properties of Deformed Carbon Nanotubes

    NASA Technical Reports Server (NTRS)

    Yang, Liu; Arnold, Jim (Technical Monitor)

    2001-01-01

    A theoretical framework based on Huckel tight-binding model has been formulated to analyze the electronic structure of carbon nanotubes under uniform deformation. The model successfully quantifies the dispersion relation, density of states and bandgap change of nanotubes under uniform stretching, compression, torsion and bending. Our analysis shows that the shifting of the Fermi point away from the Brillouin zone vertices is the key reason for these changes. As a result of this shifting, the electronic structure of deformed carbon nanotubes varies dramatically depending on their chirality and deformation mode. Treating the Fermi point as a function of strain and tube chirality, the analytical solution preserves the concise form of undeformed carbon nanotubes. It predicts the shifting, merging and splitting of the Van Hove singularities in the density of states and the zigzag pattern of bandgap change under strains. Four orbital tight-binding simulations of carbon nanotubes under uniform stretching, compression, torsion and bending have been performed to verify the analytical solution. Extension to more complex systems are being performed to relate this analytical solution to the spectroscopic characterization, device performance and proposed quantum structures induced by the deformation. The limitations of this model will also be discussed.

  13. Xyce Parallel Electronic Simulator : users' guide, version 2.0.

    SciTech Connect

    Hoekstra, Robert John; Waters, Lon J.; Rankin, Eric Lamont; Fixel, Deborah A.; Russo, Thomas V.; Keiter, Eric Richard; Hutchinson, Scott Alan; Pawlowski, Roger Patrick; Wix, Steven D.

    2004-06-01

    This manual describes the use of the Xyce Parallel Electronic Simulator. Xyce has been designed as a SPICE-compatible, high-performance analog circuit simulator capable of simulating electrical circuits at a variety of abstraction levels. Primarily, Xyce has been written to support the simulation needs of the Sandia National Laboratories electrical designers. This development has focused on improving capability the current state-of-the-art in the following areas: {sm_bullet} Capability to solve extremely large circuit problems by supporting large-scale parallel computing platforms (up to thousands of processors). Note that this includes support for most popular parallel and serial computers. {sm_bullet} Improved performance for all numerical kernels (e.g., time integrator, nonlinear and linear solvers) through state-of-the-art algorithms and novel techniques. {sm_bullet} Device models which are specifically tailored to meet Sandia's needs, including many radiation-aware devices. {sm_bullet} A client-server or multi-tiered operating model wherein the numerical kernel can operate independently of the graphical user interface (GUI). {sm_bullet} Object-oriented code design and implementation using modern coding practices that ensure that the Xyce Parallel Electronic Simulator will be maintainable and extensible far into the future. Xyce is a parallel code in the most general sense of the phrase - a message passing of computing platforms. These include serial, shared-memory and distributed-memory parallel implementation - which allows it to run efficiently on the widest possible number parallel as well as heterogeneous platforms. Careful attention has been paid to the specific nature of circuit-simulation problems to ensure that optimal parallel efficiency is achieved as the number of processors grows. One feature required by designers is the ability to add device models, many specific to the needs of Sandia, to the code. To this end, the device package in the Xyce

  14. The electronic structure of hard materials

    NASA Astrophysics Data System (ADS)

    Winarski, Robert Paul

    This research dissertation involves an experimental as well as a theoretical examination of the electronic structure of hard materials. The materials that are presented in this dissertation cover a wide class of materials, consisting of transition metal borides, irradiated polymer films, theoretically predicted superhard semiconductors, doped intermetallic alloys, and transition metal carbides. The borides are traditionally used in high temperature, hard coating applications, such as rocket nozzle linings, extreme wear surfaces, and corrosion coatings. Measurements of the borides appear to show that the bonding in these hard materials is primarily between the boron atoms in these systems. Also of note are the remarkably short interatomic distances between the boron atoms and between the boron and metal atoms in these materials. Irradiated polymer films are being developed for electronic applications, in the hopes that circuits can be developed that can benefit from the high thermal stability, dielectric properties, and mechanical properties provided by these materials. C3N4 is a theoretically predicted superhard material, and some of the first soft x-ray emission measurements of well-characterized samples of this compound are discussed in this work. Intermetallic alloys, in particular Ni3Al, are rather hard, but brittle metallic alloys. It has been found that the addition of boron atoms, in rather low concentrations, can increase the ductility of these alloys, allowing them to be utilized in a wider variety of applications. Measurements of this system have examined a question regarding the positioning of the boron atoms in the structures of this alloy. Finally, the transition metal carbides are used extensively as coatings in industrial applications such as cutting and grinding tools, and polishing compounds. Measurements of these materials suggest that the high degree of covalency between the metal and carbon atoms is primarily responsible for the hardness of

  15. Simulations of kinetically irreversible protein aggregate structure.

    PubMed Central

    Patro, S Y; Przybycien, T M

    1994-01-01

    We have simulated the structure of kinetically irreversible protein aggregates in two-dimensional space using a lattice-based Monte-Carlo routine. Our model specifically accounts for the intermolecular interactions between hydrophobic and hydrophilic protein surfaces and a polar solvent. The simulations provide information about the aggregate density, the types of inter-monomer contacts and solvent content within the aggregates, the type and extent of solvent exposed perimeter, and the short- and long-range order all as a function of (i) the extent of monomer hydrophobic surface area and its distribution on the model protein surface and (ii) the magnitude of the hydrophobic-hydrophobic contact energy. An increase in the extent of monomer hydrophobic surface area resulted in increased aggregate densities with concomitant decreased system free energies. These effects are accompanied by increases in the number of hydrophobic-hydrophobic contacts and decreases in the solvent-exposed hydrophobic surface area of the aggregates. Grouping monomer hydrophobic surfaces in a single contiguous stretch resulted in lower aggregate densities and lower short range order. More favorable hydrophobic-hydrophobic contact energies produced structures with higher densities but the number of unfavorable protein-protein contacts was also observed to increase; greater configurational entropy produced the opposite effect. Properties predicted by our model are in good qualitative agreement with available experimental observations. Images FIGURE 6 FIGURE 13 PMID:8061184

  16. Electronic properties of graphene: A multiphysics simulation approach

    NASA Astrophysics Data System (ADS)

    Sule, Nishant

    Graphene is a single atomic layer of hexagonally arranged carbon atoms. Since the experimental discovery of graphene in 2004, a wealth of research has been conducted on studying its electronic and optical properties, as well as on developing novel applications. To explaining the typically observed electronic properties of graphene and to evaluate its potential in novel applications it is vital to quantitatively examine the intrinsic limits and the influence of the dominant extrinsic factors on the electromagnetic response of this material. The two-dimensional nature of graphene makes it vulnerable to the influence of a host of extrinsic factors, such as the interface phonons from the supporting substrate and trapped charged impurities near the interface between graphene and the substrate. In this dissertation, the electronic transport properties of graphene are examined in detail using multiphysics numerical simulations. Specifically, the following three aspects are studied: electron-phonon scattering rates and the intrinsic mobility, effect of clustered impurities on carrier transport, and substrate-dependent THz-frequency carrier transport. To calculate the electron-phonon scattering rates and predict the intrinsic mobility of graphene, the overlap between the electronic tight-binding Bloch wave functions (TB BWF), up to the third nearest neighbors, are used. Room-temperature carrier dynamics in suspended and supported graphene in the presence of different impurity distributions and densities is simulated using a numerical method that combines semiclassical carrier transport, using ensemble Monte-Carlo (EMC), with electrodynamics, using the finite-difference time-domain (FDTD) technique and molecular dynamics (MD). The electron-phonon scattering rates calculated using TB BWFs provide a better estimate of the ``bare'' acoustic and optical deformation potential constants (Dac = 12eV, Dop = 5 x 109 eV cm-1), while the intrinsic mobility calculated exceeds

  17. Multiscale Simulation of Microbe Structure and Dynamics

    PubMed Central

    Joshi, Harshad; Singharoy, Abhishek; Sereda, Yuriy V.; Cheluvaraja, Srinath C.; Ortoleva, Peter J.

    2012-01-01

    A multiscale mathematical and computational approach is developed that captures the hierarchical organization of a microbe. It is found that a natural perspective for understanding a microbe is in terms of a hierarchy of variables at various levels of resolution. This hierarchy starts with the N -atom description and terminates with order parameters characterizing a whole microbe. This conceptual framework is used to guide the analysis of the Liouville equation for the probability density of the positions and momenta of the N atoms constituting the microbe and its environment. Using multiscale mathematical techniques, we derive equations for the co-evolution of the order parameters and the probability density of the N-atom state. This approach yields a rigorous way to transfer information between variables on different space-time scales. It elucidates the interplay between equilibrium and far-from-equilibrium processes underlying microbial behavior. It also provides framework for using coarse-grained nanocharacterization data to guide microbial simulation. It enables a methodical search for free-energy minimizing structures, many of which are typically supported by the set of macromolecules and membranes constituting a given microbe. This suite of capabilities provides a natural framework for arriving at a fundamental understanding of microbial behavior, the analysis of nanocharacterization data, and the computer-aided design of nanostructures for biotechnical and medical purposes. Selected features of the methodology are demonstrated using our multiscale bionanosystem simulator DeductiveMultiscaleSimulator. Systems used to demonstrate the approach are structural transitions in the cowpea chlorotic mosaic virus, RNA of satellite tobacco mosaic virus, virus-like particles related to human papillomavirus, and iron-binding protein lactoferrin. PMID:21802438

  18. Toward the Accurate Simulation of Two-Dimensional Electronic Spectra

    NASA Astrophysics Data System (ADS)

    Giussani, Angelo; Nenov, Artur; Segarra-Martí, Javier; Jaiswal, Vishal K.; Rivalta, Ivan; Dumont, Elise; Mukamel, Shaul; Garavelli, Marco

    2015-06-01

    Two-dimensional pump-probe electronic spectroscopy is a powerful technique able to provide both high spectral and temporal resolution, allowing the analysis of ultrafast complex reactions occurring via complementary pathways by the identification of decay-specific fingerprints. [1-2] The understanding of the origin of the experimentally recorded signals in a two-dimensional electronic spectrum requires the characterization of the electronic states involved in the electronic transitions photoinduced by the pump/probe pulses in the experiment. Such a goal constitutes a considerable computational challenge, since up to 100 states need to be described, for which state-of-the-art methods as RASSCF and RASPT2 have to be wisely employed. [3] With the present contribution, the main features and potentialities of two-dimensional electronic spectroscopy are presented, together with the machinery in continuous development in our groups in order to compute two-dimensional electronic spectra. The results obtained using different level of theory and simulations are shown, bringing as examples the computed two-dimensional electronic spectra for some specific cases studied. [2-4] [1] Rivalta I, Nenov A, Cerullo G, Mukamel S, Garavelli M, Int. J. Quantum Chem., 2014, 114, 85 [2] Nenov A, Segarra-Martí J, Giussani A, Conti I, Rivalta I, Dumont E, Jaiswal V K, Altavilla S, Mukamel S, Garavelli M, Faraday Discuss. 2015, DOI: 10.1039/C4FD00175C [3] Nenov A, Giussani A, Segarra-Martí J, Jaiswal V K, Rivalta I, Cerullo G, Mukamel S, Garavelli M, J. Chem. Phys. submitted [4] Nenov A, Giussani A, Fingerhut B P, Rivalta I, Dumont E, Mukamel S, Garavelli M, Phys. Chem. Chem. Phys. Submitted [5] Krebs N, Pugliesi I, Hauer J, Riedle E, New J. Phys., 2013,15, 08501

  19. Auroral Electrons Trapped and Lost: A Vlasov Simulation Study

    NASA Astrophysics Data System (ADS)

    Gunell, H.; Andersson, L.; De Keyser, J. M.; Mann, I.

    2014-12-01

    In the upward current region of the aurora, about two thirds of the total voltage between the auroral ionosphere and the equatorial magnetosphere can be concentrated in a stationary double layer at an altitude of about one earth radius, as Vlasov simulations of the plasma on a magnetic field line have shown (Gunell, et al., Ann. Geophys., 31, 1227-1240, 2013). We perform numerical experiments, changing the total voltage between the ionosphere and the equatorial magnetosphere during the course of the simulation. In the initial state, the total acceleration voltage is 3 kV and there is a double layer approximately 5000 km above the ionospheric end of the system. When the voltage is increased, electrons are trapped between the double layer and the magnetic mirror in a region of velocity space that initially was empty. When the voltage is decreased to its initial value these trapped electrons are released upwards. If the voltage is lowered first and then raised back to where it started, the newly trapped electrons remain trapped. As a consequence of the difference between the two cases, the electron pitch angle distribution, below the double layer, carries information about the recent history of the acceleration voltage. In both cases, most of the change in voltage, ΔV, is assumed by the double layer, in agreement with a study of Cluster data that could confine most of ΔV to altitudes below the spacecraft (Forsyth et al., JGR, 117, A12203, 2012). Hysteresis effects in the double layer position are seen in connection with the electron trapping. This work was supported by the Belgian Science Policy Office through the Solar-Terrestrial Centre of Excellence and by PRODEX/Cluster contract 13127/98/NL/VJ(IC)-PEA 90316.

  20. Code System to Perform Monte Carlo Simulation of Electron Gamma-Ray Showers in Arbitrary Marerials.

    Energy Science and Technology Software Center (ESTSC)

    2002-10-15

    Version 00 PENELOPE performs Monte Carlo simulation of electron-photon showers in arbitrary materials. Initially, it was devised to simulate the PENetration and Energy LOss of Positrons and Electrons in matter; photons were introduced later. The adopted scattering model gives a reliable description of radiation transport in the energy range from a few hundred eV to about 1GeV. PENELOPE generates random electron-photon showers in complex material structures consisting of any number of distinct homogeneous regions (bodies)more » with different compositions. The Penelope Forum list archives and other information can be accessed at http://www.nea.fr/lists/penelope.html. PENELOPE-MPI extends capabilities of PENELOPE-2001 (RSICC C00682MNYCP02; NEA-1525/05) by providing for usage of MPI type parallel drivers and extends the original version's ability to read different types of input data sets such as voxel. The motivation is to increase efficiency of Monte Carlo simulations for medical applications. The physics of the calculations have not been changed, and the original description of PENELOPE-2001 (which follows) is still valid. PENELOPE-2001 contains substantial changes and improvements to the previous versions 1996 and 2000. As for the physics, the model for electron/positron elastic scattering has been revised. Bremsstrahlung emission is now simulated using partial-wave data instead of analytical approximate formulae. Photoelectric absorption in K and L-shells is described from the corresponding partial cross sections. Fluorescence radiation from vacancies in K and L-shells is followed. Refinements were also introduced in electron/positron transport mechanics, mostly to account for energy dependence of the mean free paths for hard events. Simulation routines were re-programmed in a more structured way, and new example MAIN programs were written with a more flexible input and expanded output.« less

  1. Electronic structure of the primary electron donor of Blastochloris viridis heterodimer mutants : high field EPR study.

    SciTech Connect

    Ponomarenko, N. S.; Poluektov, O. G.; Bylina, E. J.; Norris, J. R.; Chemical Sciences and Engineering Division; Univ. of Chicago

    2010-09-01

    High-field electron paramagnetic resonance (HF EPR) has been employed to investigate the primary electron donor electronic structure of Blastochloris viridis heterodimer mutant reaction centers (RCs). In these mutants the amino acid substitution His(M200)Leu or His(L173)Leu eliminates a ligand to the primary electron donor, resulting in the loss of a magnesium in one of the constituent bacteriochlorophylls (BChl). Thus, the native BChl/BChl homodimer primary donor is converted into a BChl/bacteriopheophytin (BPhe) heterodimer. The heterodimer primary donor radical in chemically oxidized RCs exhibits a broadened EPR line indicating a highly asymmetric distribution of the unpaired electron over both dimer constituents. Observed triplet state EPR signals confirm localization of the excitation on the BChl half of the heterodimer primary donor. Theoretical simulation of the triplet EPR lineshapes clearly shows that, in the case of mutants, triplet states are formed by an intersystem crossing mechanism in contrast to the radical pair mechanism in wild type RCs. Photooxidation of the mutant RCs results in formation of a BPhe anion radical within the heterodimer pair. The accumulation of an intradimer BPhe anion is caused by the substantial loss of interaction between constituents of the heterodimer primary donor along with an increase in the reduction potential of the heterodimer primary donor D/D{sup +} couple. This allows oxidation of the cytochrome even at cryogenic temperatures and reduction of each constituent of the heterodimer primary donor individually. Despite a low yield of primary donor radicals, the enhancement of the semiquinone-iron pair EPR signals in these mutants indicates the presence of kinetically viable electron donors.

  2. Simulated performance of the calorimetric electron telescope (CALET) experiment

    NASA Astrophysics Data System (ADS)

    Akaike, Y.; Taira, K.; Kasahara, K.; Torii, S.; Shimizu, Y.; Yoshida, K.; CALET Collaboration

    2010-03-01

    CALET is a detector planned to be on-board the Japanese Experiment Module Exposed Facility (JEM-EF) of the International Space Station. The CALET mission aims at revealing unsolved problems in high energy phenomena of the Universe by carrying out a precise measurement of the high energy electrons in 1 GeV-20 TeV, the gamma-rays in 20 MeV to a few TeV and the nuclei in a few 10 GeV-1000 TeV. The main detector is composed of imaging calorimeter (IMC), total absorption calorimeter (TASC), silicon pixel array (SIA) and anti-coincidence detector (ACD) to detect various kinds of particles in very wide energy range. The total absorber thickness is 31 radiation lengths for electromagnetic particles and 1.4 interaction mean free paths for protons. Monte Carlo simulation study has been carried out for optimization of the detector performance in observing each kind of particles. We obtained following performance about the observation of very high energy (>100 GeV) electrons, which is a main target of the CALET experiment: (1) Effective geometrical factor is about 7000 cm2 sr. (2) Energy resolution is better than a few %. (3) Angular resolution is better than 0.1°. (4) Proton rejection power is ˜105 with the electron detection efficiency better than 95%. We also present the simulated performance of the CALET experiment in observing other particles.

  3. Simulations of nanocrystals under pressure: Combining electronic enthalpy and linear-scaling density-functional theory

    SciTech Connect

    Corsini, Niccolò R. C. Greco, Andrea; Haynes, Peter D.; Hine, Nicholas D. M.; Molteni, Carla

    2013-08-28

    We present an implementation in a linear-scaling density-functional theory code of an electronic enthalpy method, which has been found to be natural and efficient for the ab initio calculation of finite systems under hydrostatic pressure. Based on a definition of the system volume as that enclosed within an electronic density isosurface [M. Cococcioni, F. Mauri, G. Ceder, and N. Marzari, Phys. Rev. Lett.94, 145501 (2005)], it supports both geometry optimizations and molecular dynamics simulations. We introduce an approach for calibrating the parameters defining the volume in the context of geometry optimizations and discuss their significance. Results in good agreement with simulations using explicit solvents are obtained, validating our approach. Size-dependent pressure-induced structural transformations and variations in the energy gap of hydrogenated silicon nanocrystals are investigated, including one comparable in size to recent experiments. A detailed analysis of the polyamorphic transformations reveals three types of amorphous structures and their persistence on depressurization is assessed.

  4. Vlasov simulations of electron-ion collision effects on damping of electron plasma waves

    NASA Astrophysics Data System (ADS)

    Banks, J. W.; Brunner, S.; Berger, R. L.; Tran, T. M.

    2016-03-01

    Collisional effects can play an essential role in the dynamics of plasma waves by setting a minimum damping rate and by interfering with wave-particle resonances. Kinetic simulations of the effects of electron-ion pitch angle scattering on Electron Plasma Waves (EPWs) are presented here. In particular, the effects of such collisions on the frequency and damping of small-amplitude EPWs for a range of collision rates and wave phase velocities are computed and compared with theory. Both the Vlasov simulations and linear kinetic theory find the direct contribution of electron-ion collisions to wave damping significantly reduced from that obtained through linearized fluid theory. To our knowledge, this simple result has not been published before. Simulations have been carried out using a grid-based (Vlasov) approach, based on a high-order conservative finite difference method for discretizing the Fokker-Planck equation describing the evolution of the electron distribution function. Details of the implementation of the collision operator within this framework are presented. Such a grid-based approach, which is not subject to numerical noise, is of particular interest for the accurate measurements of the wave damping rates.

  5. Finite Element Simulation of Smart Structures

    NASA Technical Reports Server (NTRS)

    Cui, Y. Lawrence; Panahandeh, M.

    1996-01-01

    Finite element equations representing the behavior of piezoelectric materials when bounded to a typical structure and used as sensors and actuators were developed. Emphasis was placed on generating sensor output equations of piezoelectric sensors and responses of a typical structure bonded with piezoelectric sensors and actuators on the basis of finite element formulation. The model can predict not only structural responses due to both mechanical and electrical loading but also electrical potential due to mechanical or thermal effects. The resulted finite element equations were then used for simple control design and performance evaluation. In the control algorithm, voltages coming out from piezoelectric sensors, which are proportional to strains at sensing locations, are taken as input. The voltages applied to the piezoelectric actuators are used as output. The feasibility of integrating control algorithm with the element routine developed herein and FEAP was demonstrated. In particular, optimal independent modal space control was implemented in a software package on the basis of finite element formulation. A rudimentary finite element-control algorithm package was also developed to evaluate the performance of candidate control laws. A few numerical simulations using the software package developed herein were given. The integrated software package will provide a design tool to address issues such as how adaptive smart systems will scale to a full size aircraft, the amount of piezoelectric materials and the powers needed to actuate it for desired performance. It will also provide a viable new structural control design concept for practical applications in large flexible structures such as aerospace vehicles and aircraft.

  6. Xyce Parallel Electronic Simulator Reference Guide Version 6.4

    SciTech Connect

    Keiter, Eric R.; Mei, Ting; Russo, Thomas V.; Schiek, Richard; Sholander, Peter E.; Thornquist, Heidi K.; Verley, Jason; Baur, David Gregory

    2015-12-01

    This document is a reference guide to the Xyce Parallel Electronic Simulator, and is a companion document to the Xyce Users' Guide [1] . The focus of this document is (to the extent possible) exhaustively list device parameters, solver options, parser options, and other usage details of Xyce . This document is not intended to be a tutorial. Users who are new to circuit simulation are better served by the Xyce Users' Guide [1] . Trademarks The information herein is subject to change without notice. Copyright c 2002-2015 Sandia Corporation. All rights reserved. Xyce TM Electronic Simulator and Xyce TM are trademarks of Sandia Corporation. Portions of the Xyce TM code are: Copyright c 2002, The Regents of the University of California. Produced at the Lawrence Livermore National Laboratory. Written by Alan Hindmarsh, Allan Taylor, Radu Serban. UCRL-CODE-2002-59 All rights reserved. Orcad, Orcad Capture, PSpice and Probe are registered trademarks of Cadence Design Systems, Inc. Microsoft, Windows and Windows 7 are registered trademarks of Microsoft Corporation. Medici, DaVinci and Taurus are registered trademarks of Synopsys Corporation. Amtec and TecPlot are trademarks of Amtec Engineering, Inc. Xyce 's expression library is based on that inside Spice 3F5 developed by the EECS Department at the University of California. The EKV3 MOSFET model was developed by the EKV Team of the Electronics Laboratory-TUC of the Technical University of Crete. All other trademarks are property of their respective owners. Contacts Bug Reports (Sandia only) http://joseki.sandia.gov/bugzilla http://charleston.sandia.gov/bugzilla World Wide Web http://xyce.sandia.gov http://charleston.sandia.gov/xyce (Sandia only) Email xyce@sandia.gov (outside Sandia) xyce-sandia@sandia.gov (Sandia only)

  7. Probing Actinide Electronic Structure through Pu Cluster Calculations

    DOE PAGESBeta

    Ryzhkov, Mickhail V.; Mirmelstein, Alexei; Yu, Sung-Woo; Chung, Brandon W.; Tobin, James G.

    2013-02-26

    The calculations for the electronic structure of clusters of plutonium have been performed, within the framework of the relativistic discrete-variational method. Moreover, these theoretical results and those calculated earlier for related systems have been compared to spectroscopic data produced in the experimental investigations of bulk systems, including photoelectron spectroscopy. Observation of the changes in the Pu electronic structure as a function of size provides powerful insight for aspects of bulk Pu electronic structure.

  8. Cooling electronic equipment at simulated high altitude in hypobaric chambers

    NASA Astrophysics Data System (ADS)

    Devine, James A.

    1987-08-01

    An air cooling system has been designed to minimize electronic equipment failures during simulated exposures to 9,000 meters (29,000 ft) in hypobaric chambers. Air density, critical to convective heat transfer during electronic equipment operations, diminishes rapidly below 830 grams cubic meter (16,000 ft, 5,000 meters) resulting in equipment failures. Forced convection, using fans, can be effective up to 6,000meters but extensive equipment failures occur at higher altitudes. A newly designed cooling system incorporates a micrometer-like air flow control nozzle that directs compressed air onto the subject area. The design also accelerates surrounding air molecules to create a highly amplified flow by adding the entrained ambient air to the compressed air. Air flows may be directed on heat exchangers, power supplies, through ventilation ports, ports, to assist fan units, and for general in-cabinet cooling.

  9. Short Rayleigh length free electron laser: Experiments and simulations

    SciTech Connect

    Crooker, P.P.; Colson, William; Blau, Joe; Burggraff, D.; Sans Aguilar, J.; Benson, Stephen; Neil, George; Michelle D. Shinn; Evtushenko, Pavel

    2008-09-01

    DOI: http://dx.doi.org/10.1103/PhysRevSTAB.11.090701
    We report experiments at Jefferson National Accelerator Facility (Jlab) and computer simulations performed at the Naval Postgraduate School (NPS) designed to probe the small Rayleigh length regime. We compare the gain, power, and sensitivity to mirror and electron beam misalignments as a function of decreasing Rayleigh length. The agreement is quite good, with experiments and simulations showing comparable trends as the Rayleigh length is decreased. In particular, we find that the gain and power do not decrease substantially at short Rayleigh length, contrary to a common Gaussian-mode filling factor argument. Within currently achievable alignment tolerances, the gain and power are still acceptable for FEL operation.

  10. Electronic simulation of a multiterminal quantum Hall effect device

    NASA Astrophysics Data System (ADS)

    Sosso, A.; Capra, P. P.

    1999-04-01

    A circuit with only resistors and unity gain amplifiers can be proven to be equivalent to the Ricketts and Kemeny electrical model of multiterminal quantum Hall effect (QHE) devices. By means of the new equivalent circuit, commercial software for electronic circuit analysis can be used to study a QHE measurement system. Moreover, it can be easily implemented, and we were able to build a circuit that simulates the electrical behavior of a QHE device. Particular care was taken in the design to reduce the effect of parasitic capacitances, which act as loads connected to the device terminals. Bootstrap buffers have been adopted to significantly reduce the capacitance of input stage. The small residual loading effect can be calculated and eliminated, allowing simulation of a QHE device with good accuracy.

  11. Three-Dimensional Simulations of Electron Beams Focused by Periodic Permanent Magnets

    NASA Technical Reports Server (NTRS)

    Kory, Carol L.

    1999-01-01

    A fully three-dimensional (3D) model of an electron beam focused by a periodic permanent magnet (PPM) stack has been developed. First, the simulation code MAFIA was used to model a PPM stack using the magnetostatic solver. The exact geometry of the magnetic focusing structure was modeled; thus, no approximations were made regarding the off-axis fields. The fields from the static solver were loaded into the 3D particle-in-cell (PIC) solver of MAFIA where fully 3D behavior of the beam was simulated in the magnetic focusing field. The PIC solver computes the time-integration of electromagnetic fields simultaneously with the time integration of the equations of motion of charged particles that move under the influence of those fields. Fields caused by those moving charges are also taken into account; thus, effects like space charge and magnetic forces between particles are fully simulated. The electron beam is simulated by a number of macro-particles. These macro-particles represent a given charge Q amounting to that of several million electrons in order to conserve computational time and memory. Particle motion is unrestricted, so particle trajectories can cross paths and move in three dimensions under the influence of 3D electric and magnetic fields. Correspondingly, there is no limit on the initial current density distribution of the electron beam, nor its density distribution at any time during the simulation. Simulation results including beam current density, percent ripple and percent transmission will be presented, and the effects current, magnetic focusing strength and thermal velocities have on beam behavior will be demonstrated using 3D movies showing the evolution of beam characteristics in time and space. Unlike typical beam optics models, this 3D model allows simulation of asymmetric designs such as non- circularly symmetric electrostatic or magnetic focusing as well as the inclusion of input/output couplers.

  12. Simulation and Characterization of a Miniaturized Scanning Electron Microscope

    NASA Technical Reports Server (NTRS)

    Gaskin, Jessica A.; Jerman, Gregory A.; Medley, Stephanie; Gregory, Don; Abbott, Terry O.; Sampson, Allen R.

    2011-01-01

    A miniaturized Scanning Electron Microscope (mSEM) for in-situ lunar investigations is being developed at NASA Marshall Space Flight Center with colleagues from the University of Alabama in Huntsville (UAH), Advanced Research Systems (ARS), the University of Tennessee in Knoxville (UTK) and Case Western Reserve University (CWRU). This effort focuses on the characterization of individual components of the mSEM and simulation of the complete system. SEMs can provide information on the size, shape, morphology and chemical composition of lunar regolith. Understanding these basic properties will allow us to better estimate the challenges associated with In-Situ Resource Utilization and to improve our basic science knowledge of the lunar surface (either precluding the need for sample return or allowing differentiation of unique samples to be returned to Earth.) The main components of the mSEM prototype includes: a cold field emission electron gun (CFEG), focusing lens, deflection/scanning system and backscatter electron detector. Of these, the electron gun development is of particular importance as it dictates much of the design of the remaining components. A CFEG was chosen for use with the lunar mSEM as its emission does not depend on heating of the tungsten emitter (lower power), it offers a long operation lifetime, is orders of magnitude brighter than tungsten hairpin guns, has a small source size and exhibits low beam energy spread.

  13. First-principles, quantum-mechanical simulations of electron solvation by a water cluster

    PubMed Central

    Herbert, John M.; Head-Gordon, Martin

    2006-01-01

    Despite numerous experiments and static electronic structure calculations, the nature of hydrated-electron clusters, (H2O)n−, remains poorly understood. Here, we introduce a hybrid ab initio molecular dynamics scheme, balancing accuracy against feasibility, to simulate vibrational and photoelectron spectra of (H2O)n−, treating all electrons quantum-mechanically. This methodology provides a computational tool for understanding the spectra of weakly bound and supramolecular anions and for elucidating the fingerprint of dynamics in these spectra. Simulations of (H2O)4− provide quantitative agreement with experimental spectra and furnish direct evidence of the nonequilibrium nature of the cluster ensemble that is probed experimentally. The simulations also provide an estimate of the cluster temperature (T ≈ 150–200 K) that is not available from experiment alone. The “double acceptor” electron-binding motif is found to be highly stable with respect to thermal fluctuations, even at T = 300 K, whereas the extra electron stabilizes what would otherwise be unfavorable water configurations. PMID:16973747

  14. Linear delta-f simulations of nonlocal electron heat transport

    SciTech Connect

    Brunner, S.; Valeo, E.; Krommes, J.A.

    2000-01-27

    Nonlocal electron heat transport calculations are carried out by making use of some of the techniques developed previously for extending the delta f method to transport time scale simulations. By considering the relaxation of small amplitude temperature perturbations of a homogeneous Maxwellian background, only the linearized Fokker-Planck equation has to be solved, and direct comparisons can be made with the equivalent, nonlocal hydrodynamic approach. A quasineutrality-conserving algorithm is derived for computing the self-consistent electric fields driving the return currents. In the low-collisionality regime, results illustrate the importance of taking account of nonlocality in both space and time.

  15. A Computational Algorithm to Produce Virtual X-ray and Electron Diffraction Patterns from Atomistic Simulations

    NASA Astrophysics Data System (ADS)

    Coleman, Shawn P.; Sichani, Mehrdad M.; Spearot, Douglas E.

    2014-03-01

    Electron and x-ray diffraction are well-established experimental methods used to explore the atomic scale structure of materials. In this work, a computational algorithm is developed to produce virtual electron and x-ray diffraction patterns directly from atomistic simulations. This algorithm advances beyond previous virtual diffraction methods by using a high-resolution mesh of reciprocal space that eliminates the need for a priori knowledge of the crystal structure being modeled or other assumptions concerning the diffraction conditions. At each point on the reciprocal space mesh, the diffraction intensity is computed via explicit computation of the structure factor equation. To construct virtual selected-area electron diffraction patterns, a hemispherical slice of the reciprocal lattice mesh lying on the surface of the Ewald sphere is isolated and viewed along a specified zone axis. X-ray diffraction line profiles are created by binning the intensity of each reciprocal lattice point by its associated scattering angle, effectively mimicking powder diffraction conditions. The virtual diffraction algorithm is sufficiently generic to be applied to atomistic simulations of any atomic species. In this article, the capability and versatility of the virtual diffraction algorithm is exhibited by presenting findings from atomistic simulations of <100> symmetric tilt Ni grain boundaries, nanocrystalline Cu models, and a heterogeneous interface formed between α-Al2O3 (0001) and γ-Al2O3 (111).

  16. Gyrokinetic-ion drift-kinetic-electron simulation of the (m = 2, n = 1) cylindrical tearing mode

    NASA Astrophysics Data System (ADS)

    Chen, Y.; Chowdhury, J.; Maksimovic, N.; Parker, S. E.; Wan, W.

    2016-05-01

    Particle-in-cell simulations of (m =2 ,n =1 ) tearing mode in cylindrical plasmas are carried out with kinetic electrons using the split-weight control-variate algorithm [Y. Chen and S. E. Parker, J. Comput. Phys. 220, 839 (2007)]. Radially, global simulation shows global mode structure in agreement with reduced-magnetohydrodynamic eigenmode calculation. Simulations of the tearing layer are verified with analytic results for the collisionless, semi-collisional, and drift-tearing mode.

  17. Atomistic modeling of electronic structure and transport in disordered nanostructures

    NASA Astrophysics Data System (ADS)

    Kharche, Neerav

    and illuminate the interesting physics of these disordered nanostructures that otherwise can not be explained using the traditional averaging methods such as the virtual crystal approximation. Finally, a multiscale modeling approach is employed, which combines the atomistic tight-binding method to compute the electronic structure and the real-space effective mass based quantum transport model including gate leakage to simulate the three terminal characteristics of III-V quantum well field effect transistors (QWFETs). The simulation methodology has been benchmarked against experimental data and it is then applied to investigate the logic performance of ultra-scaled III-V QWFETs with high mobility InAs channels.

  18. O(N) methods in electronic structure calculations

    NASA Astrophysics Data System (ADS)

    Bowler, D. R.; Miyazaki, T.

    2012-03-01

    Linear-scaling methods, or O(N) methods, have computational and memory requirements which scale linearly with the number of atoms in the system, N, in contrast to standard approaches which scale with the cube of the number of atoms. These methods, which rely on the short-ranged nature of electronic structure, will allow accurate, ab initio simulations of systems of unprecedented size. The theory behind the locality of electronic structure is described and related to physical properties of systems to be modelled, along with a survey of recent developments in real-space methods which are important for efficient use of high-performance computers. The linear-scaling methods proposed to date can be divided into seven different areas, and the applicability, efficiency and advantages of the methods proposed in these areas are then discussed. The applications of linear-scaling methods, as well as the implementations available as computer programs, are considered. Finally, the prospects for and the challenges facing linear-scaling methods are discussed.

  19. Xyce Parallel Electronic Simulator Users Guide Version 6.2.

    SciTech Connect

    Keiter, Eric R.; Mei, Ting; Russo, Thomas V.; Schiek, Richard Louis; Sholander, Peter E.; Thornquist, Heidi K.; Verley, Jason C.; Baur, David Gregory

    2014-09-01

    This manual describes the use of the Xyce Parallel Electronic Simulator. Xyce has been de- signed as a SPICE-compatible, high-performance analog circuit simulator, and has been written to support the simulation needs of the Sandia National Laboratories electrical designers. This development has focused on improving capability over the current state-of-the-art in the following areas: Capability to solve extremely large circuit problems by supporting large-scale parallel com- puting platforms (up to thousands of processors). This includes support for most popular parallel and serial computers. A differential-algebraic-equation (DAE) formulation, which better isolates the device model package from solver algorithms. This allows one to develop new types of analysis without requiring the implementation of analysis-specific device models. Device models that are specifically tailored to meet Sandia's needs, including some radiation- aware devices (for Sandia users only). Object-oriented code design and implementation using modern coding practices. Xyce is a parallel code in the most general sense of the phrase -- a message passing parallel implementation -- which allows it to run efficiently a wide range of computing platforms. These include serial, shared-memory and distributed-memory parallel platforms. Attention has been paid to the specific nature of circuit-simulation problems to ensure that optimal parallel efficiency is achieved as the number of processors grows. Trademarks The information herein is subject to change without notice. Copyright c 2002-2014 Sandia Corporation. All rights reserved. Xyce TM Electronic Simulator and Xyce TM are trademarks of Sandia Corporation. Portions of the Xyce TM code are: Copyright c 2002, The Regents of the University of California. Produced at the Lawrence Livermore National Laboratory. Written by Alan Hindmarsh, Allan Taylor, Radu Serban. UCRL-CODE-2002-59 All rights reserved. Orcad, Orcad Capture, PSpice and Probe are

  20. Crashworthiness simulation of composite automotive structures

    SciTech Connect

    Botkin, M E; Johnson, N L; Simunovic, S; Zywicz, E

    1998-06-01

    In 1990 the Automotive Composites Consortium (ACC) began the investigation of crash worthiness simulation methods for composite materials. A contract was given to Livermore Software Technology Corporation (LSTC) to implement a new damage model in LS-DYNA3DTM specifically for composite structures. This model is in LS-DYNA3DTM and is in use by the ACC partners. In 1994 USCAR, a partnership of American auto companies, entered into a partnership called SCAAP (Super Computing Automotive Applications Partnership) for the express purpose of working with the National Labs on computational oriented research. A CRADA (Cooperative Research and Development Agreement) was signed with Lawrence Livermore National Laboratory, Oak Ridge National Laboratory, Sandia National Laboratory, Argonne National Laboratory, and Los Alamos National Laboratory to work in three distinctly different technical areas, one of which was composites material modeling for crash worthiness. Each Laboratory was assigned a specific modeling task. The ACC was responsible for the technical direction of the composites project and provided all test data for code verification. All new models were to be implemented in DYNA3D and periodically distributed to all partners for testing. Several new models have been developed and implemented. Excellent agreement has been shown between tube crush simulation and experiments.

  1. Simulation of electron transport in quantum well devices

    NASA Technical Reports Server (NTRS)

    Miller, D. R.; Gullapalli, K. K.; Reddy, V. R.; Neikirk, D. P.

    1992-01-01

    Double barrier resonant tunneling diodes (DBRTD) have received much attention as possible terahertz devices. Despite impressive experimental results, the specifics of the device physics (i.e., how the electrons propagate through the structure) are only qualitatively understood. Therefore, better transport models are warranted if this technology is to mature. In this paper, the Lattice Wigner function is used to explain the important transport issues associated with DBRTD device behavior.

  2. Bipolar Monte Carlo simulation of electrons and holes in III-N LEDs

    NASA Astrophysics Data System (ADS)

    Kivisaari, Pyry; Sadi, Toufik; Oksanen, Jani; Tulkki, Jukka

    2015-03-01

    Recent measurements have generated a need to better understand the physics of hot carriers in III-Nitride (III-N) lightemitting diodes (LEDs) and in particular their relation to the efficiency droop and current transport. In this article we present fully self-consistent bipolar Monte Carlo (MC) simulations of carrier transport for detailed modeling of charge transport in III-N LEDs. The simulations are performed for a prototype LED structure to study the effects of hot holes and to compare predictions given by the bipolar MC model, the previously introduced hybrid Monte Carlo-drift-diffusion (MCDD) model, and the conventional drift-diffusion (DD) model. The predictions given by the bipolar MC model and the MCDD model are observed to be almost equivalent for the studied LED. Therefore our simulations suggest that hot holes do not significantly contribute to the basic operation of multi-quantum well LEDs, at least within the presently simulated range of material parameters. With the added hole transport simulation capabilities and fully self-constistent simulations, the bipolar Monte Carlo model provides a state-of-the-art tool to study the fine details of electron and hole dynamics in realistic LED structures. Further analysis of the results for a variety of LED structures will therefore be very useful in studying and optimizing the efficiency and current transport in next-generation LEDs.

  3. Database for Simulation of Electron Spectra for Surface Analysis (SESSA)Database for Simulation of Electron Spectra for Surface Analysis (SESSA)

    National Institute of Standards and Technology Data Gateway

    SRD 100 Database for Simulation of Electron Spectra for Surface Analysis (SESSA)Database for Simulation of Electron Spectra for Surface Analysis (SESSA) (PC database for purchase)   This database has been designed to facilitate quantitative interpretation of Auger-electron and X-ray photoelectron spectra and to improve the accuracy of quantitation in routine analysis. The database contains all physical data needed to perform quantitative interpretation of an electron spectrum for a thin-film specimen of given composition. A simulation module provides an estimate of peak intensities as well as the energy and angular distributions of the emitted electron flux.

  4. Monte Carlo computer simulations and electron microscopy of colloidal cluster formation via emulsion droplet evaporation

    NASA Astrophysics Data System (ADS)

    Schwarz, Ingmar; Fortini, Andrea; Wagner, Claudia Simone; Wittemann, Alexander; Schmidt, Matthias

    2011-12-01

    We consider a theoretical model for a binary mixture of colloidal particles and spherical emulsion droplets. The hard sphere colloids interact via additional short-ranged attraction and long-ranged repulsion. The droplet-colloid interaction is an attractive well at the droplet surface, which induces the Pickering effect. The droplet-droplet interaction is a hard-core interaction. The droplets shrink in time, which models the evaporation of the dispersed (oil) phase, and we use Monte Carlo simulations for the dynamics. In the experiments, polystyrene particles were assembled using toluene droplets as templates. The arrangement of the particles on the surface of the droplets was analyzed with cryogenic field emission scanning electron microscopy. Before evaporation of the oil, the particle distribution on the droplet surface was found to be disordered in experiments, and the simulations reproduce this effect. After complete evaporation, ordered colloidal clusters are formed that are stable against thermal fluctuations. Both in the simulations and with field emission scanning electron microscopy, we find stable packings that range from doublets, triplets, and tetrahedra to complex polyhedra of colloids. The simulated cluster structures and size distribution agree well with the experimental results. We also simulate hierarchical assembly in a mixture of tetrahedral clusters and droplets, and find supercluster structures with morphologies that are more complex than those of clusters of single particles.

  5. Electron acceleration at nearly perpendicular collisionless shocks. I - One-dimensional simulations without electron scale fluctuations

    NASA Technical Reports Server (NTRS)

    Krauss-Varban, D.; Burgess, D.; Wu, C. S.

    1989-01-01

    Under certain conditions electrons can be reflected and effectively energized at quasi-perpendicular shocks. This process is most prominent close to the point where the upstream magnetic field is tangent to the curved shock. A theoretical explanation of the underlying physical mechanism has been proposed which assumes conservation of magnetic moment and a static, simplified shock profile are performed. Test particle calculations of the electron reflection process in order to examine the results of the theoretical analysis without imposing these restrictive conditions. A one-dimensional hybrid simulation code generates the characteristic field variations across the shock. Special emphasis is placed on the spatial and temporal length scales involved in the mirroring process. The simulation results agree generally well with the predictions from adiabatic theory. The effects of the cross-shock potential and unsteadiness are quantified, and the influence of field fluctuations on the reflection process is discussed.

  6. Theoretical spectroscopic studies on chemical and electronic structures of arginylglycine.

    PubMed

    Li, Hongbao; Li, Leilei; Jiang, Jun; Lin, Zijing; Luo, Yi

    2015-10-14

    The energy differences between canonical and zwitterionic isomers of arginylglycine (ArgGly) at the CCSD/aug-cc-pVDZ level are too small (less than 1 kcal mol(-1)) to determine the dominant form in the gas phase from the energetic point of view. First-principles simulations have been performed for near-edge X-ray absorption fine-structure (NEXAFS) spectra and X-ray photoelectron spectra (XPS) at C, N and O K-edges, as well as for infrared (IR) spectra of neutral ArgGly. Noticeable spectral differences were found which enable the unambiguous identification of different neutral groups. We thus demonstrate X-ray spectroscopy as a powerful technique to study the conformation dependent chemical and electronic properties of neutral ArgGly. PMID:26266331

  7. Electronic structure calculations of hexaborides and boron carbide

    SciTech Connect

    Ripplinger, H.; Schwarz, K.; Blaha, P.

    1997-10-01

    The electronic structures of several CaB{sub 6}-type hexaborides and boron carbide, B{sub 4}C, are studied by the full potential linearized-augmented plane-wave (LAPW) method within density functional theory. The hexaborides contain inter- and intra-octahedral boron-boron bonds, which under pressure decrease approximately linearly; however, the former shrinks more than the latter, consistent with Raman spectra and a simple spring constant model. The boron-boron dumbbell is stronger than the intraoctahedral bonds. For boron carbide several substitutions of the three-atom chain are simulated (BBC, BCB, CBC, CCB, and CCC). Trends in the charge distribution are analyzed and electric field gradient calculations compared to nuclear quadrupole coupling constant measurements show that B must be in the center position.

  8. Dramatic changes in electronic structure revealed by fractionally charged nuclei

    SciTech Connect

    Cohen, Aron J.; Mori-Sánchez, Paula

    2014-01-28

    Discontinuous changes in the electronic structure upon infinitesimal changes to the Hamiltonian are demonstrated. These are revealed in one and two electron molecular systems by full configuration interaction (FCI) calculations when the realm of the nuclear charge is extended to be fractional. FCI electron densities in these systems show dramatic changes in real space and illustrate the transfer, hopping, and removal of electrons. This is due to the particle nature of electrons seen in stretched systems and is a manifestation of an energy derivative discontinuity at constant number of electrons. Dramatic errors of density functional theory densities are seen in real space as this physics is missing from currently used approximations. The movements of electrons in these simple systems encapsulate those in real physical processes, from chemical reactions to electron transport and pose a great challenge for the development of new electronic structure methods.

  9. First principles study of structural, electronic and mechanical properties of alkali nitride-KN

    SciTech Connect

    Murugan, A.; Rajeswarapalanichamy, R. Santhosh, M.; Iyakutti, K.

    2015-06-24

    The structural, electronic and elastic properties of alkali- metal nitride (KN) is investigated by the first principles calculations based on density functional theory as implemented in Vienna ab-initio simulation package. At ambient pressure KN is stable in the ferromagnetic state with NaCl structure. The calculated lattice parameters are in good agreement with the available results. The electronic structure reveals that the KN is half metallic ferromagnet at normal pressure. A pressure-induced structural phase transition from NaCl to ZB phase is observed in KN. Half metallicity and ferromagnetism is maintained at all pressures.

  10. Quantum Monte Carlo for electronic structure: Recent developments and applications

    SciTech Connect

    Rodriquez, M. M.S.

    1995-04-01

    Quantum Monte Carlo (QMC) methods have been found to give excellent results when applied to chemical systems. The main goal of the present work is to use QMC to perform electronic structure calculations. In QMC, a Monte Carlo simulation is used to solve the Schroedinger equation, taking advantage of its analogy to a classical diffusion process with branching. In the present work the author focuses on how to extend the usefulness of QMC to more meaningful molecular systems. This study is aimed at questions concerning polyatomic and large atomic number systems. The accuracy of the solution obtained is determined by the accuracy of the trial wave function`s nodal structure. Efforts in the group have given great emphasis to finding optimized wave functions for the QMC calculations. Little work had been done by systematically looking at a family of systems to see how the best wave functions evolve with system size. In this work the author presents a study of trial wave functions for C, CH, C{sub 2}H and C{sub 2}H{sub 2}. The goal is to study how to build wave functions for larger systems by accumulating knowledge from the wave functions of its fragments as well as gaining some knowledge on the usefulness of multi-reference wave functions. In a MC calculation of a heavy atom, for reasonable time steps most moves for core electrons are rejected. For this reason true equilibration is rarely achieved. A method proposed by Batrouni and Reynolds modifies the way the simulation is performed without altering the final steady-state solution. It introduces an acceleration matrix chosen so that all coordinates (i.e., of core and valence electrons) propagate at comparable speeds. A study of the results obtained using their proposed matrix suggests that it may not be the optimum choice. In this work the author has found that the desired mixing of coordinates between core and valence electrons is not achieved when using this matrix. A bibliography of 175 references is included.

  11. Simulations of Electron Transport in Laser Hot Spots

    SciTech Connect

    S. Brunner; E. Valeo

    2001-08-30

    Simulations of electron transport are carried out by solving the Fokker-Planck equation in the diffusive approximation. The system of a single laser hot spot, with open boundary conditions, is systematically studied by performing a scan over a wide range of the two relevant parameters: (1) Ratio of the stopping length over the width of the hot spot. (2) Relative importance of the heating through inverse Bremsstrahlung compared to the thermalization through self-collisions. As for uniform illumination [J.P. Matte et al., Plasma Phys. Controlled Fusion 30 (1988) 1665], the bulk of the velocity distribution functions (VDFs) present a super-Gaussian dependence. However, as a result of spatial transport, the tails are observed to be well represented by a Maxwellian. A similar dependence of the distributions is also found for multiple hot spot systems. For its relevance with respect to stimulated Raman scattering, the linear Landau damping of the electron plasma wave is estimated for such VD Fs. Finally, the nonlinear Fokker-Planck simulations of the single laser hot spot system are also compared to the results obtained with the linear non-local hydrodynamic approach [A.V. Brantov et al., Phys. Plasmas 5 (1998) 2742], thus providing a quantitative limit to the latter method: The hydrodynamic approach presents more than 10% inaccuracy in the presence of temperature variations of the order delta T/T greater than or equal to 1%, and similar levels of deformation of the Gaussian shape of the Maxwellian background.

  12. The inner structure of collisionless magnetic reconnection: The electron-frame dissipation measure and Hall fields

    SciTech Connect

    Zenitani, Seiji; Hesse, Michael; Klimas, Alex; Black, Carrie; Kuznetsova, Masha

    2011-12-15

    It was recently proposed that the electron-frame dissipation measure, the energy transfer from the electromagnetic field to plasmas in the electron's rest frame, identifies the dissipation region of collisionless magnetic reconnection [Zenitani et al., Phys. Rev. Lett. 106, 195003 (2011)]. The measure is further applied to the electron-scale structures of antiparallel reconnection, by using two-dimensional particle-in-cell simulations. The size of the central dissipation region is controlled by the electron-ion mass ratio, suggesting that electron physics is essential. A narrow electron jet extends along the outflow direction until it reaches an electron shock. The jet region appears to be anti-dissipative. At the shock, electron heating is relevant to a magnetic cavity signature. The results are summarized to a unified picture of the single dissipation region in a Hall magnetic geometry.

  13. Atomistic simulation and the mechanism of graphene amorphization under electron irradiation.

    PubMed

    Liang, Zilin; Xu, Ziwei; Yan, Tianying; Ding, Feng

    2014-02-21

    Real-time reconstruction of a divacancy in graphene under electron irradiation (EI) is investigated by nonequilibrium molecular dynamic simulation (NEMD). The formation of the amorphous structure is found to be driven by the generalized Stone-Wales transformations (GSWTs), i.e. C-C bond rotations, around the defective area. The simulation reveals that each step of the reconstruction can be viewed as a quasi-thermal process and thus the reconstruction from a point defect to an amorphous structure favors the minimum energy path. On the other hand, the formation of a high energy large defective area is kinetically dominated by the balance between its expansion and shrinkage, and a kinetic model was proposed to understand the size of the defective area. The current study demonstrates that the route of the reconstruction from the point defective graphene toward an amorphous structure is predictive, though under stochastic EI. PMID:24389776

  14. Bragg's Law diffraction simulations for electron backscatter diffraction analysis.

    PubMed

    Kacher, Josh; Landon, Colin; Adams, Brent L; Fullwood, David

    2009-08-01

    In 2006, Angus Wilkinson introduced a cross-correlation-based electron backscatter diffraction (EBSD) texture analysis system capable of measuring lattice rotations and elastic strains to high resolution. A variation of the cross-correlation method is introduced using Bragg's Law-based simulated EBSD patterns as strain free reference patterns that facilitates the use of the cross-correlation method with polycrystalline materials. The lattice state is found by comparing simulated patterns to collected patterns at a number of regions on the pattern using the cross-correlation function and calculating the deformation from the measured shifts of each region. A new pattern can be simulated at the deformed state, and the process can be iterated a number of times to converge on the absolute lattice state. By analyzing an iteratively rotated single crystal silicon sample and recovering the rotation, this method is shown to have an angular resolution of approximately 0.04 degrees and an elastic strain resolution of approximately 7e-4. As an example of applications, elastic strain and curvature measurements are used to estimate the dislocation density in a single grain of a compressed polycrystalline Mg-based AZ91 alloy. PMID:19520512

  15. Quantum Monte Carlo Simulations of Correlated-Electron Models

    NASA Astrophysics Data System (ADS)

    Zhang, Shiwei

    1996-05-01

    We briefly review quantum Monte Carlo simulation methods for strongly correlated fermion systems and the well-known ``sign'' problem that plagues these methods. We then discuss recent efforts to overcome the problem in the context of simulations of lattice models of electron correlations. In particular, we describe a new algorithm^1, called the constrained path Monte Carlo (CPMC), for studying ground-state (T=0K) properties. It has the form of a random walk in a space of mean-field solutions (Slater determinants); the exponential decay of ``sign'' or signal-to-noise ratio is eliminated by constraining the paths of the random walk according to a known trial wave function. Applications of this algorithm to the Hubbard model have enabled accurate and systematic studies of correlation functions, including s- and d-wave pairings, and hence the long-standing problem of the model's relevance to superconductivity. The method is directly applicable to a variety of other models important to understand high-Tc superconductors and heavy-fermion compounds. In addition, it is expected to be useful to simulations of nuclei, atoms, molecules, and solids. We also comment on possible extensions of the algorithm to finite-temperature calculations. Work supported in part by the Department of Energy's High Performance Computing and Communication Program at Los Alamos National Laboratory, and at OSU by DOE-Basic Energy Sciences, Division of Materials Sciences. ^1 Shiwei Zhang, J. Carlson, and J. E. Gubernatis, Phys. Rev. Lett. 74, 3652 (1995).

  16. Electronic band structure and photoemission: A review and projection

    SciTech Connect

    Falicov, L.M.

    1987-09-01

    A brief review of electronic-structure calculations in solids, as a means of interpreting photoemission spectra, is presented. The calculations are, in general, of three types: ordinary one-electron-like band structures, which apply to bulk solids and are the basis of all other calculations; surface modified calculations, which take into account, self-consistently if at all possible, the presence of a vacuum-solid interface and of the electronic modifications caused thereby; and many-body calculations, which go beyond average-field approximations and consider dynamic rearrangement effects caused by electron-electron correlations during the photoemission process. 44 refs.

  17. Spatial and electron structure of substituted gold clusters

    NASA Astrophysics Data System (ADS)

    Yarzhemsky, V. G.; Kazaryan, M. A.; Bulychev, N. A.; Dyakov, Y. A.; Kosheleva, O. K.; Chen, C. H.

    2015-12-01

    The structure of intermetallic clusters Au12M (M=Hf, Ta, W, Re, Os) and features of their interaction with electron donors and acceptor atoms, i.e. H and F, were investigated making use computer calculation based of density functional theory. In was found that metal clusters with effective electron number equal to 18 have more symmetrical shape then that with a number of electrons differing from 18. The interaction of gold nanoparticles with silica was modeled by attachment of SiO4H groups and the connection of the electronic structure with electronic transitions in spaser is discussed.

  18. DNA strand breaks induced by electrons simulated with Nanodosimetry Monte Carlo Simulation Code: NASIC.

    PubMed

    Li, Junli; Li, Chunyan; Qiu, Rui; Yan, Congchong; Xie, Wenzhang; Wu, Zhen; Zeng, Zhi; Tung, Chuanjong

    2015-09-01

    The method of Monte Carlo simulation is a powerful tool to investigate the details of radiation biological damage at the molecular level. In this paper, a Monte Carlo code called NASIC (Nanodosimetry Monte Carlo Simulation Code) was developed. It includes physical module, pre-chemical module, chemical module, geometric module and DNA damage module. The physical module can simulate physical tracks of low-energy electrons in the liquid water event-by-event. More than one set of inelastic cross sections were calculated by applying the dielectric function method of Emfietzoglou's optical-data treatments, with different optical data sets and dispersion models. In the pre-chemical module, the ionised and excited water molecules undergo dissociation processes. In the chemical module, the produced radiolytic chemical species diffuse and react. In the geometric module, an atomic model of 46 chromatin fibres in a spherical nucleus of human lymphocyte was established. In the DNA damage module, the direct damages induced by the energy depositions of the electrons and the indirect damages induced by the radiolytic chemical species were calculated. The parameters should be adjusted to make the simulation results be agreed with the experimental results. In this paper, the influence study of the inelastic cross sections and vibrational excitation reaction on the parameters and the DNA strand break yields were studied. Further work of NASIC is underway. PMID:25883312

  19. A framework for stochastic simulations and visualization of biological electron-transfer dynamics

    NASA Astrophysics Data System (ADS)

    Nakano, C. Masato; Byun, Hye Suk; Ma, Heng; Wei, Tao; El-Naggar, Mohamed Y.

    2015-08-01

    Electron transfer (ET) dictates a wide variety of energy-conversion processes in biological systems. Visualizing ET dynamics could provide key insight into understanding and possibly controlling these processes. We present a computational framework named VizBET to visualize biological ET dynamics, using an outer-membrane Mtr-Omc cytochrome complex in Shewanella oneidensis MR-1 as an example. Starting from X-ray crystal structures of the constituent cytochromes, molecular dynamics simulations are combined with homology modeling, protein docking, and binding free energy computations to sample the configuration of the complex as well as the change of the free energy associated with ET. This information, along with quantum-mechanical calculations of the electronic coupling, provides inputs to kinetic Monte Carlo (KMC) simulations of ET dynamics in a network of heme groups within the complex. Visualization of the KMC simulation results has been implemented as a plugin to the Visual Molecular Dynamics (VMD) software. VizBET has been used to reveal the nature of ET dynamics associated with novel nonequilibrium phase transitions in a candidate configuration of the Mtr-Omc complex due to electron-electron interactions.

  20. A Structured Debriefing Process for International Business Culture Simulations.

    ERIC Educational Resources Information Center

    McGraw, Peter; Palmer, Ian

    1999-01-01

    Outlines a nine-step structure for debriefing an international business culture simulation. Stresses the need to address three stages in the experiential learning cycle: reflection, processing, and transfer. Appendices include the specific simulation used and a debriefing note. (DB)

  1. Magnetic field structure influence on primary electron cusp losses for micro-scale discharges

    SciTech Connect

    Dankongkakul, Ben; Araki, Samuel J.; Wirz, Richard E.

    2014-04-15

    An experimental effort was used to examine the primary electron loss behavior for micro-scale (≲3 cm diameter) discharges. The experiment uses an electron flood gun source and an axially aligned arrangement of ring-cusps to guide the electrons to a downstream point cusp. Measurements of the electron current collected at the point cusp show an unexpectedly complex loss pattern with azimuthally periodic structures. Additionally, in contrast to conventional theory for cusp losses, the overall radii of the measured collection areas are over an order of magnitude larger than the electron gyroradius. Comparing these results to Monte Carlo particle tracking simulations and a simplified analytical analysis shows that azimuthal asymmetries of the magnetic field far upstream of the collection surface can substantially affect the electron loss structure and overall loss area.

  2. Development of a model electronic Hamiltonian for understanding electronic relaxation dynamics of [Fe(bpy){sub 3}]{sup 2+} through molecular dynamics simulations

    SciTech Connect

    Iuchi, Satoru; Koga, Nobuaki

    2015-12-31

    A model electronic Hamiltonian of [Fe(bpy){sub 3}]{sup 2+}, which was recently refined for use in molecular dynamics simulations, is reviewed with some additional results. In particular, the quality of the refined model Hamiltonian is examined in terms of the vibrational frequencies and solvation structures of the lowest singlet and quintet states.

  3. Rotating structures in low temperature magnetized plasmas - Insight from particle simulations

    NASA Astrophysics Data System (ADS)

    Boeuf, Jean-Pierre

    2014-12-01

    The EXB configuration of various low temperature plasma devices is often responsible for the formation of rotating structures and instabilities leading to anomalous electron transport across the magnetic field. In these devices, electrons are strongly magnetized while ions are weakly or not magnetized and this leads to specific physical phenomena that are not present in fusion plasmas where both electrons and ions are strongly magnetized. In this paper we describe basic phenomena involving rotating plasma structures in simple configurations of low temperature EXB plasma devices on the basis of PIC-MCC (Particle-In-Cell Monte Carlo Collisions) simulations. We focus on three examples: rotating electron vortices and rotating spokes in cylindrical magnetrons, and azimuthal electron-cyclotron drift instability in Hall thrusters. The simulations are not intended to give definite answers to the many physics issues related to low temperature EXB plasma devices but are used to illustrate and discuss some of the basic questions that need further studies.

  4. Non-equilibrium Green function method: theory and application in simulation of nanometer electronic devices

    NASA Astrophysics Data System (ADS)

    Do, Van-Nam

    2014-09-01

    We review fundamental aspects of the non-equilibrium Green function method in the simulation of nanometer electronic devices. The method is implemented into our recently developed computer package OPEDEVS to investigate transport properties of electrons in nano-scale devices and low-dimensional materials. Concretely, we present the definition of the four real-time Green functions, the retarded, advanced, lesser and greater functions. Basic relations among these functions and their equations of motion are also presented in detail as the basis for the performance of analytical and numerical calculations. In particular, we review in detail two recursive algorithms, which are implemented in OPEDEVS to solve the Green functions defined in finite-size opened systems and in the surface layer of semi-infinite homogeneous ones. Operation of the package is then illustrated through the simulation of the transport characteristics of a typical semiconductor device structure, the resonant tunneling diodes.

  5. Electron beam induced conductivity effect of polymer resists and charging induced electron beam deflection simulation in electron beam lithography

    NASA Astrophysics Data System (ADS)

    Hwu, Justin Jia-Jen

    2000-10-01

    The electron beam induced conductivity (EBIC) effect of polymer materials was investigated and three electron beam resists, PBS, EBR900, and ZEP7000, were used as target materials in this research. An external bias method was applied for the direct measurements of EBIC current and the EBIC conductivity was then derived. The temperature effect on EBIC was illustrated by EBR900 and a simple single trap level analysis gave good agreement in explanation of initial state conductivity dependence on temperature change. The dependence of initial state EBIC values on dose rates and bias was also determined and an empirical from of EBIC-bias relationship was established for the electron beam deflection modeling. The long term EBIC characteristics of resists were investigated under different dose rates. The variation of EBIC versus time was explained by a transient theory that considers rates of carrier generation, carrier trapping, carrier detrapping, and carrier recombination contribution. The trapping model analysis on steady state EBIC results revealed that PBS has a uniform distribution of traps, while EBR900 and ZEP7000 fall in the same category that has exponential distribution of traps. The steady state EBIC gain was also determined for the three resists and the onset of the plasma region was observed for EBR900 and ZEP7000. A simulation model for the calculation of electron beam deflection owing to resist charging was developed in the second part of this research. Charging patterns of circles and squares of different dimensions were considered. Both SIMION and MATHEMATICA were used as simulation tools and the limitation of SIMION was illustrated and discussed. The model programmed in MATHEMATICA simulated electron beam deflection during e-beam writing. With the combination of the empirical EBIC-bias relationship of EBR900, the model simulated surface potential decay after irradiation and the results showed good agreement with literature values. The extent of

  6. Vlasov simulations of electron trapping on auroral field lines

    NASA Astrophysics Data System (ADS)

    Gunell, H.; Mann, I.; De Keyser, J.; Andersson, L.

    2012-04-01

    In the auroral zone, electric fields that are parallel to the earth's magnetic field are known to exist and to contribute to the acceleration of auroral electrons. Transverse electric fields at high altitude result in parallel electric fields as a consequence of the closure of the field-aligned currents through the conducting ionosphere (L. R. Lyons, JGR, vol. 85, 1724, 1980). These parallel electric fields can be supported by the magnetic mirror field (Alfvén and Fälthammar, Cosmical Electrodynamics, 2nd ed., 1963). Stationary kinetic models have been used to study the current-voltage characteristics of the auroral current circuit (Knight, Planet. and Space Sci., vol. 21, 741-750, 1973). Fluid and hybrid simulations have been used to model parallel electric fields and Alfvén waves, and to study the relationship between them (e.g., Vedin and Rönnmark, JGR, vol. 111, 12201, 2006). Ergun, et al. (GRL, vol. 27, 4053-4056, 2000) found stationary Vlasov solutions over regions extending several Earth radii, and Main, et al. (PRL, vol. 97, 185001, 2006) performed Vlasov simulations of the auroral acceleration region. Observations have shown that field-aligned potential drops often are concentrated in electric double layers (e.g. Ergun, et al., Phys. Plasmas, vol. 9, 3685-3694, 2002). In the upward current region, 20-50% of the total potential drop has been identified as localised. How the rest of the potential is spread out as function of altitude is not yet known from observations. Gunell et al. (submitted to GRL, 2012) performed Vlasov simulations, using a model that is one-dimensional in configuration space and two-dimensional in velocity space, and found that about half of the potential drop is found in a thin double layer. The other half is in a region, which extends a few earth radii above it. The double layer itself is stationary, while there are oscillations in the longer low-field region. The current-voltage characteristic approximately follows the Knight

  7. Simulation study of interactions of Space Shuttle-generated electron beams with ambient plasmas

    NASA Technical Reports Server (NTRS)

    Lin, Chin S.

    1992-01-01

    This report summarizes results obtained through the support of NASA Grant NAGW-1936. The objective of this report is to conduct large scale simulations of electron beams injected into space. The topics covered include the following: (1) simulation of radial expansion of an injected electron beam; (2) simulations of the active injections of electron beams; (3) parameter study of electron beam injection into an ionospheric plasma; and (4) magnetosheath-ionospheric plasma interactions in the cusp.

  8. Structural and electronic properties of sodium clusters under confinement

    NASA Astrophysics Data System (ADS)

    Nagare, Balasaheb J.; Kanhere, Dilip G.; Chacko, Sajeev

    2015-02-01

    Using real-space density functional theory, electronic structure and equilibrium geometries of sodium clusters in the size range of 2-20 atoms have been calculated as a function of confinement. We have examined the evolution of the five lowest isomers as a function of volume for six different compressions. The minimum volume considered is about 1 /15 to 1 /10 of the free-space box volume. We observe a strong tendency for isomeric transitions in many cases, with the higher isomers evolving into the ground state under confinement. In general the clusters tend to become more spherical. The changes in the total energies and the geometries are not significant until the volume gets reduced beyond the 1/3 of the original volume. In this sense, the clusters are not easy to compress. Once the critical volume is reached, the changes in the total energies and geometries are rapid. It turns out that the increase in the total energy is mainly due to the ion-ion and Hartree energies of electrons. We also address how anisotropic confinement affects the geometry of clusters. We further show that geometries obtained with anisotropic confinement are strongly supported by the simulation of clusters inside a carbon nanotube using a hybrid quantum-mechanical and molecular-mechanics approach.

  9. Trapped Electron Instability of Electron Plasma Waves: Vlasov simulations and theory

    NASA Astrophysics Data System (ADS)

    Berger, Richard; Chapman, Thomas; Brunner, Stephan

    2013-10-01

    The growth of sidebands of a large-amplitude electron plasma wave is studied with Vlasov simulations for a range of amplitudes (. 001 < eϕ0 /Te < 1) and wavenumbers (0 . 25 simulations allows the growth rate of the unstable modes to be determined accurately and compared to theory. Despite the simplicity of the dispersion relation, growth rates found with the Kruer-Dawson-Sudan model [Kruer et al. PRL 23, 838 (1969)] agree quite well with the numerical results. The most unstable modes with frequency and wavenumber ω , k satisfy the relation, ω - k .vph = +/-ωbe , where vph =ω0 /k0 and ωbe is the bounce frequency of a deeply trapped electron. In 2D simulations, we find that the instability persists and co-exists with the filamentation instability. This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344 and funded by the Laboratory Research and Development Program at LLNL under project tracking code 12-ERD.

  10. Xyce Parallel Electronic Simulator - Users' Guide Version 2.1.

    SciTech Connect

    Hutchinson, Scott A; Hoekstra, Robert J.; Russo, Thomas V.; Rankin, Eric; Pawlowski, Roger P.; Fixel, Deborah A; Schiek, Richard; Bogdan, Carolyn W.; Shirley, David N.; Campbell, Phillip M.; Keiter, Eric R.

    2005-06-01

    This manual describes the use of theXyceParallel Electronic Simulator.Xycehasbeen designed as a SPICE-compatible, high-performance analog circuit simulator, andhas been written to support the simulation needs of the Sandia National Laboratorieselectrical designers. This development has focused on improving capability over thecurrent state-of-the-art in the following areas:%04Capability to solve extremely large circuit problems by supporting large-scale par-allel computing platforms (up to thousands of processors). Note that this includessupport for most popular parallel and serial computers.%04Improved performance for all numerical kernels (e.g., time integrator, nonlinearand linear solvers) through state-of-the-art algorithms and novel techniques.%04Device models which are specifically tailored to meet Sandia's needs, includingmany radiation-aware devices.3 XyceTMUsers' Guide%04Object-oriented code design and implementation using modern coding practicesthat ensure that theXyceParallel Electronic Simulator will be maintainable andextensible far into the future.Xyceis a parallel code in the most general sense of the phrase - a message passingparallel implementation - which allows it to run efficiently on the widest possible numberof computing platforms. These include serial, shared-memory and distributed-memoryparallel as well as heterogeneous platforms. Careful attention has been paid to thespecific nature of circuit-simulation problems to ensure that optimal parallel efficiencyis achieved as the number of processors grows.The development ofXyceprovides a platform for computational research and de-velopment aimed specifically at the needs of the Laboratory. WithXyce, Sandia hasan %22in-house%22 capability with which both new electrical (e.g., device model develop-ment) and algorithmic (e.g., faster time-integration methods, parallel solver algorithms)research and development can be performed. As a result,Xyceis a unique electricalsimulation capability, designed to

  11. Simulation-Guided 3D Nanomanufacturing via Focused Electron Beam Induced Deposition.

    PubMed

    Fowlkes, Jason D; Winkler, Robert; Lewis, Brett B; Stanford, Michael G; Plank, Harald; Rack, Philip D

    2016-06-28

    Focused electron beam induced deposition (FEBID) is one of the few techniques that enables direct-write synthesis of free-standing 3D nanostructures. While the fabrication of simple architectures such as vertical or curving nanowires has been achieved by simple trial and error, processing complex 3D structures is not tractable with this approach. In part, this is due to the dynamic interplay between electron-solid interactions and the transient spatial distribution of absorbed precursor molecules on the solid surface. Here, we demonstrate the ability to controllably deposit 3D lattice structures at the micro/nanoscale, which have received recent interest owing to superior mechanical and optical properties. A hybrid Monte Carlo-continuum simulation is briefly overviewed, and subsequently FEBID experiments and simulations are directly compared. Finally, a 3D computer-aided design (CAD) program is introduced, which generates the beam parameters necessary for FEBID by both simulation and experiment. Using this approach, we demonstrate the fabrication of various 3D lattice structures using Pt-, Au-, and W-based precursors. PMID:27284689

  12. Simulation of laser wakefield acceleration of an ultrashort electron bunch.

    PubMed

    Reitsma, A J; Goloviznin, V V; Kamp, L P; Schep, T J

    2001-04-01

    The dynamics of the acceleration of a short electron bunch in a strong plasma wave excited by a laser pulse in a plasma channel is studied both analytically and numerically in slab geometry. In our simulations, a fully nonlinear, relativistic hydrodynamic description for the plasma wave is combined with particle-in-cell methods for the description of the bunch. Collective self-interactions within the bunch are fully taken into account. The existence of adiabatic invariants of motion is shown to have important implications for the final beam quality. Similar to the one-dimensional case, the natural evolution of the bunch is shown to lead, under proper initial conditions, to a minimum in the relative energy spread. PMID:11308961

  13. Xyce Parallel Electronic Simulator Users Guide Version 6.4

    SciTech Connect

    Keiter, Eric R.; Mei, Ting; Russo, Thomas V.; Schiek, Richard; Sholander, Peter E.; Thornquist, Heidi K.; Verley, Jason; Baur, David Gregory

    2015-12-01

    This manual describes the use of the Xyce Parallel Electronic Simulator. Xyce has been de- signed as a SPICE-compatible, high-performance analog circuit simulator, and has been written to support the simulation needs of the Sandia National Laboratories electrical designers. This development has focused on improving capability over the current state-of-the-art in the following areas: Capability to solve extremely large circuit problems by supporting large-scale parallel com- puting platforms (up to thousands of processors). This includes support for most popular parallel and serial computers. A differential-algebraic-equation (DAE) formulation, which better isolates the device model package from solver algorithms. This allows one to develop new types of analysis without requiring the implementation of analysis-specific device models. Device models that are specifically tailored to meet Sandia's needs, including some radiation- aware devices (for Sandia users only). Object-oriented code design and implementation using modern coding practices. Xyce is a parallel code in the most general sense of the phrase -- a message passing parallel implementation -- which allows it to run efficiently a wide range of computing platforms. These include serial, shared-memory and distributed-memory parallel platforms. Attention has been paid to the specific nature of circuit-simulation problems to ensure that optimal parallel efficiency is achieved as the number of processors grows. Trademarks The information herein is subject to change without notice. Copyright c 2002-2015 Sandia Corporation. All rights reserved. Xyce TM Electronic Simulator and Xyce TM are trademarks of Sandia Corporation. Portions of the Xyce TM code are: Copyright c 2002, The Regents of the University of California. Produced at the Lawrence Livermore National Laboratory. Written by Alan Hindmarsh, Allan Taylor, Radu Serban. UCRL-CODE-2002-59 All rights reserved. Orcad, Orcad Capture, PSpice and Probe are

  14. Simulation of electron beam formation and transport in a gas-filled electron-optical system with a plasma emitter

    NASA Astrophysics Data System (ADS)

    Grishkov, A. A.; Kornilov, S. Yu.; Rempe, N. G.; Shidlovskiy, S. V.; Shklyaev, V. A.

    2016-07-01

    The results of computer simulations of the electron-optical system of an electron gun with a plasma emitter are presented. The simulations are performed using the KOBRA3-INP, XOOPIC, and ANSYS codes. The results describe the electron beam formation and transport. The electron trajectories are analyzed. The mechanisms of gas influence on the energy inhomogeneity of the beam and its current in the regions of beam primary formation, acceleration, and transport are described. Recommendations for optimizing the electron-optical system with a plasma emitter are presented.

  15. The diamond pyramid structure in electroless copper deposit, its atomic model and molecular dynamics simulation

    NASA Astrophysics Data System (ADS)

    Wu, X.; Sha, W.

    2008-12-01

    In this paper, we report the discovery of the diamond pyramid structures in the electroless copper deposits on both epoxy and stainless steel substrates. The surface morphology of the structure was characterized with scanning electron microscope (SEM). According to the morphological feature of the structure, an atom model was brought forward in order to describe the possible mechanism of forming such structure. Molecular dynamics (MD) simulations were then carried out to investigate the growing process of the diamond pyramid structure. The final structures of the simulation were compared with the SEM images and the atomic model. The radial distribution function of the final structures of the simulation was compared with that calculated from the X-ray diffraction pattern of the electroless copper deposit sample.

  16. Measurement of power density distribution and beam waist simulation for electron beam

    NASA Astrophysics Data System (ADS)

    Shen, Chunlong; Peng, Yong; Wang, Kehong; Zhou, Qi

    2013-02-01

    The study aims to measure the power density distribution of the electron beam (EB) for further estimating its characteristics. A compact device combining deflection signal controller and current signal acquisition circuit of the EB was built. A software modelling framework was developed to investigate structural parameters of the electron beam. With an iterative algorithm, the functional relationship between the electron beam power and its power density was solved and the corresponding contour map of power density distribution was plotted through isoline tracking approach. The power density distribution of various layers of cross-section beam was reconstructed for beam volume by direct volume rendering technique. The further simulation of beam waist with all-known marching cubes algorithm reveals the evolution of spatial appearance and geometry measurement principle was explained in detail. The study provides an evaluation of promising to replace the traditional idea of EB spatial characteristics.

  17. Simulation of interactions of electrons and positrons with matter in MCU-PD code

    SciTech Connect

    Kulakov, A. S.

    2011-12-15

    The Monte Carlo method is used in the MCU code-an application package for solving equations of transport of neutrons, photons, electrons, and positrons. The code has a modular structure, and every working version of the code is formed from modules and submodules depending on the problem in question. The submodules BETA and BEG, included in the SOFIZM compound physical module of the MCU-PD code, are described: BETA submodule simulates interaction of electrons and positrons with matter and BEG submodule generates photons in the electron and positron reactions with matter. The library of constants which is involved in the MCUDB50 database and supports execution of the MCU-PD code is briefly characterized.

  18. Simulations of Coherent Synchrotron Radiation Effects in Electron Machines

    NASA Astrophysics Data System (ADS)

    Migliorati, M.; Schiavi, A.; Dattoli, G.

    2007-09-01

    Coherent synchrotron radiation (CSR) generated by high intensity electron beams can be a source of undesirable effects limiting the performance of storage rings. The complexity of the physical mechanisms underlying the interplay between the electron beam and the CSR demands for reliable simulation codes. In the past, codes based on Lie algebraic techniques have been very efficient to treat transport problems in accelerators. The extension of these methods to the non linear case is ideally suited to treat wakefields - beam interaction. In this paper we report on the development of a numerical code, based on the solution of the Vlasov equation, which includes the non linear contribution due to wakefields. The proposed solution method exploits an algebraic technique that uses the exponential operators. We show that, in the case of CSR wakefields, the integration procedure is capable of reproducing the onset of an instability which leads to microbunching of the beam thus increasing the CSR at short wavelengths. In addition, considerations on the threshold of the instability for Gaussian bunches is also reported.

  19. Simulations of Coherent Synchrotron Radiation Effects in Electron Machines

    NASA Astrophysics Data System (ADS)

    Migliorati, M.; Schiavi, A.; Dattoli, G.

    Coherent synchrotron radiation (CSR) generated by high intensity electron beams can be a source of undesirable effects limiting the performance of storage rings. The complexity of the physical mechanisms underlying the interplay between the electron beam and the CSR demands for reliable simulation codes. In the past, codes based on Lie algebraic techniques have been very efficient to treat transport problems in accelerators. The extension of these methods to the non linear case is ideally suited to treat wakefields - beam interaction. In this paper we report on the development of a numerical code, based on the solution of the Vlasov equation, which includes the non linear contribution due to wakefields. The proposed solution method exploits an algebraic technique that uses the exponential operators. We show that, in the case of CSR wakefields, the integration procedure is capable of reproducing the onset of an instability which leads to microbunching of the beam thus increasing the CSR at short wavelengths. In addition, considerations on the threshold of the instability for Gaussian bunches is also reported.

  20. Airflow Simulations around OA Intake Louver with Electronic Velocity Sensors

    SciTech Connect

    Han, Hwataik; Sullivan, Douglas P.; Fisk, William J.

    2009-04-01

    It is important to control outdoor airflow rates into HVAC systems in terms of energy conservation and healthy indoor environment. Technologies are being developed to measure outdoor air (OA) flow rates through OA intake louvers on a real time basis. The purpose of this paper is to investigate the airflow characteristics through an OA intake louver numerically in order to provide suggestions for sensor installations. Airflow patterns are simulated with and without electronic air velocity sensors within cylindrical probes installed between louver blades or at the downstream face of the louver. Numerical results show quite good agreements with experimental data, and provide insights regarding measurement system design. The simulations indicate that velocity profiles are more spatially uniform at the louver outlet relative to between louver blades, that pressure drops imposed by the sensor bars are smaller with sensor bars at the louver outlet, and that placement of the sensor bars between louver blades substantially increases air velocities inside the louver. These findings suggest there is an advantage to placing the sensor bars at the louver outlet face.

  1. Driving Plasmaspheric Electron Density Simulations During Geomagnetic Storms

    NASA Astrophysics Data System (ADS)

    De Pascuale, S.; Kletzing, C.; Jordanova, V.; Goldstein, J.; Wygant, J. R.; Thaller, S. A.

    2015-12-01

    We test global convection electric field models driving plasmaspheric electron density simulations (RAM-CPL) during geomagnetic storms with in situ measurements provided by the Van Allen Probes (RBSP). RAM-CPL is the cold plasma component of the ring-current atmosphere interactions suite (RAM-SCB) and describes the evolution of plasma density in the magnetic equatorial plane near Earth. Geomagnetic events observed by the RBSP satellites in different magnetic local time (MLT) sectors enable a comparison of local asymmetries in the input electric field and output densities of these simulations. Using a fluid MHD approach, RAM-CPL reproduces core plasmaspheric densities (L<4) to less than 1 order of magnitude difference. Approximately 80% of plasmapause crossings, defined by a low-density threshold, are reproduced to within a mean radial difference of 0.6 L. RAM-CPL, in conjunction with a best-fit driver, can be used in other studies as an asset to predict density conditions in locations distant from RBSP orbits of interest.

  2. Ab initio quantum mechanical/molecular mechanical simulation of electron transfer process: Fractional electron approach

    NASA Astrophysics Data System (ADS)

    Zeng, Xiancheng; Hu, Hao; Hu, Xiangqian; Cohen, Aron J.; Yang, Weitao

    2008-03-01

    Electron transfer (ET) reactions are one of the most important processes in chemistry and biology. Because of the quantum nature of the processes and the complicated roles of the solvent, theoretical study of ET processes is challenging. To simulate ET processes at the electronic level, we have developed an efficient density functional theory (DFT) quantum mechanical (QM)/molecular mechanical (MM) approach that uses the fractional number of electrons as the order parameter to calculate the redox free energy of ET reactions in solution. We applied this method to study the ET reactions of the aqueous metal complexes Fe(H2O)62+/3+ and Ru(H2O)62+/3+. The calculated oxidation potentials, 5.82 eV for Fe(II/III) and 5.14 eV for Ru(II/III), agree well with the experimental data, 5.50 and 4.96 eV, for iron and ruthenium, respectively. Furthermore, we have constructed the diabatic free energy surfaces from histogram analysis based on the molecular dynamics trajectories. The resulting reorganization energy and the diabatic activation energy also show good agreement with experimental data. Our calculations show that using the fractional number of electrons (FNE) as the order parameter in the thermodynamic integration process leads to efficient sampling and validate the ab initio QM/MM approach in the calculation of redox free energies.

  3. Syntheses and electronic structures of decamethylmetallocenes

    SciTech Connect

    Robbins, J.L.

    1981-04-01

    The synthesis of decamethylmanganocene ((eta-C/sub 5/(CH/sub 3/)/sub 5/)/sub 2/Mn or (Me/sub 5/Cp)/sub 2/Mn)) is described. Magnetic susceptibility and electron paramagnetic resonance (EPR) studies show that (Me/sub 5/Cp)/sub 2/Mn is a low-spin, 17-electron compound with an orbitally degenerate, /sup 2/E/sub 2g/ (e/sub 2g//sup 3/ a/sub 1g//sup 2/) ground state. An x-ray crystallographic study of (Me/sub 5/Cp)/sub 2/Mn shows that it is a monomeric, D/sub 5d/ decamethylmetallocene with metal to ring carbon distances that are about 0.3 A shorter than those determined for high-spin manganocenes. The syntheses of new (Me/sub 5/Cp)/sub 2/M (M = Mg,V,Cr,Co, and Ni) and ((Me/sub 5/Cp)/sub 2/M)PF/sub 6/ (M = Cr,Co, and Ni) compounds are described. In addition, a preparative route to a novel, dicationic decamethylmetallocene, ((Me/sub 5/Cp)/sub 2/Ni)(PF/sub 6/)/sub 2/ is reported. Infrared, nuclear magnetic resonance, magnetic susceptibility, and/or x-ray crystallographic studies indicate that all the above compounds are D/sub 5d/ or D/sub 5h/ decamethylmetallocenes with low-spin electronic configurations. Cyclic voltammetry studies verify the reversibility and the one-electron nature of the (Me/sub 5/Cp)/sub 2/M ..-->.. ((Me/sub 5/Cp)/sub 2/M)/sup +/ (M = Cr,Mn,Fe,Co,Ni), ((Me/sub 5/Cp)/sub 2/Mn)/sup -/ ..-->.. (Me/sub 5/Cp)/sub 2/Mn and ((Me/sub 5/Cp)/sub 2/Ni)/sup +/ ..-->.. (Me/sub 5/Cp)/sub 2/Ni)/sup 2 +/ redox reactions. These studies reveal that the neutral decamethylmetallocenes are much more easily oxidized than their metallocene counterparts. This result attests to the electron-donating properties of the ten substituent methyl groups. Proton and carbon-13 NMR data are reported for the diamagnetic Mg(II), Mn(I), Fe(II), Co(III), and Ni(IV) decamethylmetallocenes and for ((Me/sub 5/Cp)/sub 2/V(CO)/sub 2/)/sup +/. The uv-visible absorption spectra of the 15-, 18- and 20- electron decamethylmetallocenes are also reported.

  4. TGF electron avalanches and gamma-ray emission with LEPTRACK - a new detailed simulation software package

    NASA Astrophysics Data System (ADS)

    Connell, Paul

    2014-05-01

    In designing the MXGS coded mask imager of the ASIM mission on the ISS, to detect and locate gamma-rays from Terrestrial Gamma-ray Flashes, it was necessary to write software to simulate the expansion of gamma-ray photons from 15-20 km altitudes for an initial estimate of TGF spectra and diffuse beam structure likely to be observed at orbital altitudes. From this a new detailed LEPTRACK simulation software package has been developed to track all electron-photon scattering via Bremsstrahlung and ionization, and via any spatial electric-magnetic field geometies which will drive the Relativistic Runaway Electron Avalanche (RREA) process at the heart of TGF origin. LEPTRACK uses the standard physics of keV-MeV photon interactions, Bremsstrahlung scattering, Binary-Electron-Bethe models of electron ionization-scattering, positron Bhabha scattering and annihilation. Unlike simulation packages GEANT4, EGS, etc, the physics of these processes is transferred outside the software and controlled by a standard database of text files of total scattering cross sections, differential energy transfer and deflection angle PDFs - easy to read and plot - but which can also be changed, if the user understands the physics involved and wishes to create their own modified database. It also uses a superparticle spatial mesh system to control particle density and flux fields, electric field evolution, and exponential avalanche growth. Results will be presented of TGF simulations using macro electric field geometries expected in storm clouds and micro field geometries expected around streamer tips - and combinations of both - and will include video displays showing the evolving ionization structure of electron trajectories, the time evolution of photon-electron-positron density and flux fields, local molecular ion densities, the dielectric effect of induced local electric fields - and the important effect of the local earth magnetic field on circular lepton feedback and TGF beam direction

  5. Physics and simulation study of nanoscale electronic devices

    NASA Astrophysics Data System (ADS)

    Mehrotra, Saumitra R.

    Silicon based CMOS technology has seen continuous scaling of device dimensions for past three decades. There is a lot of focus on incorporating different high mobility channel materials and new device architectures for post-Si CMOS logic technology, making it a multifaceted problem. In this thesis some of the multiple challenges concerning new CMOS technologies are addressed. High carrier mobility alloyed channel materials like SiGe and InGaAs suffer from scattering due to disorder called, alloy scattering. The current theory of alloy scattering present in literature/text books can be called rudimentary at the best due to lack of a strong theoretical foundation and/or use of fitting parameters to explain experimental measurements. We present a new atomistic approach based on tight-binding parameters to understanding the alloy disorder. Using this approach we are able to provide new insights into the theory of alloy scattering and explain the experimental measurements in bulk SiGe and InGaAs that were till now based on just fitting parameters. With an updated understanding of alloy scattering, hole mobility in SiGe nanowires is calculated using a linearized Boltzmann formalism. Bulk Ge exhibits high hole mobility makeing it ideal for PMOS devices. Nano patterning of Ge/SiGe leads to Ge nanofins with both uniaxial and biaxial strain components, making it a device architecture design problem. Fully atomistic simulations involving molecular dynamics (ReaxFF force field) based relaxation for strain relaxation; tight-binding based bandstructure calculations and a linearized Boltzmann transport model for mobility calculations are performed. Final phonon mobility calculations reveal nearly 3.5 X improvements compared to biaxial strained Ge in Ge nanofins with width reduction. High electron mobility III--V's are projected to be a material of choice for post-Si NMOS. These low electron mass materials suffer from the 'DOS bottleneck' issue. Transistor designs based on using

  6. Structural phase transition and electronic properties of NdBi

    SciTech Connect

    Sahu, Ashvini K.; Patiya, Jagdish; Sanyal, Sankar P.

    2015-06-24

    The structural and electronic properties of NdBi from an electronic structure calculation have been presented. The calculation is performed using self-consistent tight binding linear muffin tin orbital (TB-LMTO) method within the local density approximation (LDA). The calculated equilibrium structural parameters are in good agreement with the available experimental results. It is found that this compound shows metallic behavior under ambient condition and undergoes a structural phase transition from the NaCl structure to the CsCl structure at the pressure 20.1 GPa. The electronic structures of NdBi under pressure are investigated. It is found that NdBi have metallization and the hybridizations of atoms in NdBi under pressure become stronger.

  7. Preparation, magnetism and electronic structures of cadmium technetates

    SciTech Connect

    Rodriguez, Efrain E.; Poineau, Frédéric; Llobet, Anna; Thompson, Joe D.; Seshadri, Ram; Cheetham, Anthony K.

    2012-02-07

    Due to the scarcity of the artificial transition metal technetium, studies on the solid-state properties of its oxides have been rarely undertaken. We have prepared a new technetium metal oxide system that include the 4d metal in two separate oxidation states and have characterized the new phases' crystal structures and magnetic properties. One phase Cd{sub 2}Tc{sub 2}O{sub 7} was prepared through the vapor-phase reaction of the heptaoxide Tc{sub 2}O{sub 7} with Cd metal; the other phase, CdTcO{sub 3}, was prepared through the solid state reaction of TcO{sub 2} with CdO. High-resolution synchrotron X-ray diffraction was used to characterize the crystal structures and stoichiometries of the two new technetates. At room temperature, Cd{sub 2}Tc{sub 2}O{sub 7} takes on the pyrochlore structure with a = 10.18118(1) {angstrom}, space group, Fd{bar 3}m and Z = 8. CdTcO{sub 3} has the GdFeO{sub 3}-type structure with space group Pbnm and a = 5.38881(1) {angstrom}, b = 5.46504(1) {angstrom}, and c = 7.71272(1){angstrom}. The magnetic susceptibility behavior of Cd{sub 2}Tc{sub 2}O{sub 7} is strikingly similar to that observed in Cd{sub 2}Re{sub 2}O{sub 7}, with a broad transition close to 200 K. The magnetic behavior of Cd{sub 2}Tc{sub 2}O{sub 7} is also compared with that of isomorphous Pb{sub 2}Tc{sub 2}O{sub 6} and Bi{sub 2}Tc{sub 2}O{sub 7}, also presented in this study. The magnetic susceptibility of the distorted perovskite phase CdTcO{sub 3} is weakly temperature dependent, with no obvious signs of an ordering transition below 300 K. Electronic band structure calculations performed to simulate electronic densities of states indicate that the Fermi level is located in a 't{sub 2g}' band of the octahedrally coordinated Tc cations and therefore metallic conductivity in both CdTcO{sub 3} and Cd{sub 2}Tc{sub 2}O{sub 7}.

  8. Electronic and structural properties of ultrathin tungsten nanowires and nanotubes by density functional theory calculation

    SciTech Connect

    Sun, Shih-Jye; Lin, Ken-Huang; Li, Jia-Yun; Ju, Shin-Pon

    2014-10-07

    The simulated annealing basin-hopping method incorporating the penalty function was used to predict the lowest-energy structures for ultrathin tungsten nanowires and nanotubes of different sizes. These predicted structures indicate that tungsten one-dimensional structures at this small scale do not possess B.C.C. configuration as in bulk tungsten material. In order to analyze the relationship between multi-shell geometries and electronic transfer, the electronic and structural properties of tungsten wires and tubes including partial density of state and band structures which were determined and analyzed by quantum chemistry calculations. In addition, in order to understand the application feasibility of these nanowires and tubes on nano-devices such as field emitters or chemical catalysts, the electronic stability of these ultrathin tungsten nanowires was also investigated by density functional theory calculations.

  9. Simulation of electron energy loss spectra of nanomaterials with linear-scaling density functional theory.

    PubMed

    Tait, E W; Ratcliff, L E; Payne, M C; Haynes, P D; Hine, N D M

    2016-05-18

    Experimental techniques for electron energy loss spectroscopy (EELS) combine high energy resolution with high spatial resolution. They are therefore powerful tools for investigating the local electronic structure of complex systems such as nanostructures, interfaces and even individual defects. Interpretation of experimental electron energy loss spectra is often challenging and can require theoretical modelling of candidate structures, which themselves may be large and complex, beyond the capabilities of traditional cubic-scaling density functional theory. In this work, we present functionality to compute electron energy loss spectra within the onetep linear-scaling density functional theory code. We first demonstrate that simulated spectra agree with those computed using conventional plane wave pseudopotential methods to a high degree of precision. The ability of onetep to tackle large problems is then exploited to investigate convergence of spectra with respect to supercell size. Finally, we apply the novel functionality to a study of the electron energy loss spectra of defects on the (1 0 1) surface of an anatase slab and determine concentrations of defects which might be experimentally detectable. PMID:27094207

  10. Simulation of electron energy loss spectra of nanomaterials with linear-scaling density functional theory

    NASA Astrophysics Data System (ADS)

    Tait, E. W.; Ratcliff, L. E.; Payne, M. C.; Haynes, P. D.; Hine, N. D. M.

    2016-05-01

    Experimental techniques for electron energy loss spectroscopy (EELS) combine high energy resolution with high spatial resolution. They are therefore powerful tools for investigating the local electronic structure of complex systems such as nanostructures, interfaces and even individual defects. Interpretation of experimental electron energy loss spectra is often challenging and can require theoretical modelling of candidate structures, which themselves may be large and complex, beyond the capabilities of traditional cubic-scaling density functional theory. In this work, we present functionality to compute electron energy loss spectra within the onetep linear-scaling density functional theory code. We first demonstrate that simulated spectra agree with those computed using conventional plane wave pseudopotential methods to a high degree of precision. The ability of onetep to tackle large problems is then exploited to investigate convergence of spectra with respect to supercell size. Finally, we apply the novel functionality to a study of the electron energy loss spectra of defects on the (1 0 1) surface of an anatase slab and determine concentrations of defects which might be experimentally detectable.

  11. Phase Diagrams and Electronic Structure of II-VI Alloys

    NASA Astrophysics Data System (ADS)

    de Gironcoli, Stefano

    1998-03-01

    Among II-VI wide-gap semiconductor solid solutions, Zn_xMg_1-xS_ySe_1-y alloy is the most studied for its potential applications in the blue-green light-emitter technology. In spite of this enormous technological interest little is known about its fundamental thermodynamical and structural properties. In this work the structural and thermodynamical properties of the Zn_xMg_1-xS_ySe_1-y solid solutions are determined by a combination of the computational alchemy (S. de Gironcoli, P. Giannozzi, and S. Baroni, Phys. Rev. Lett. 66), 2116 (1991); N. Marzari, S. de Gironcoli, and S. Baroni, Phys. Rev. Lett. 72, 4001 (1994). and the cluster expansion (S.-H. Wei, L. G. Ferreira, and A. Zunger, Phys. Rev. B 41), 8240 (1990). methods with Monte Carlo simulations. We determine the phase diagram of the alloy and show that the system is completely mixible at the tipical growth temperatures and phase separates at lower temperatures into two or three phases. The homogeneous phase is characterized by a large amount of short-range order occurring among first-nearest neighbors. Electronic-structure calculations, performed extending the special quasi-random structures approach (A. Zunger, S.-H. Wei, L. G. Ferreira, and J. E. Bernard, Phys. Rev. Lett. 65), 353 (1990). to the quaternary alloy case, indicate that the energy gap of the alloy is rather sensitive to this short-range order.

  12. Electron Precipitation Associated with Small-Scale Auroral Structures

    NASA Astrophysics Data System (ADS)

    Michell, R.; Samara, M.; Grubbs, G. A., II; Hampton, D. L.; Bonnell, J. W.; Ogasawara, K.

    2014-12-01

    We present results from the Ground-to-Rocket Electrons Electrodynamics Correlative Experiment (GREECE) sounding rocket mission, where we combined high-resolution ground-based auroral imaging with high time-resolution precipitating electron measurements. The GREECE payload successfully launched from Poker Flat, Alaska on 03 March 2014 and reached an apogee of approximately 335 km. The narrow field-of-view auroral imaging was taken from Venetie, AK, which is directly under apogee. This enabled the small-scale auroral features at the magnetic footpoint of the rocket payload to be imaged in detail. The electron precipitation was measured with the Acute Precipitating Electron Spectrometer (APES) onboard the payload. Features in the electron data are matched up with their corresponding auroral structures and boundaries, enabling measurement of the exact electron distributions responsible for the specific small-scale auroral features. These electron distributions will then be used to infer what the potential electron acceleration processes were.

  13. Electronic structure and stability of some silicon compounds

    NASA Astrophysics Data System (ADS)

    Novak, Igor; Abu-Izneid, Tareq; Kovač, Branka

    2010-05-01

    The electronic structures of N,1,3-tris(1,1-dimethylethyl)-cyclodisilazan-2-amine ( I) and 2,3,5,5-tetrakis(trimethylsilyl)cyclopentadiene ( II) have been investigated by HeI and HeII UV photoelectron spectroscopy (UPS) and quantum chemical calculations. We discuss the influence of substituent effects on their electronic structure and thermodynamic stability. Our study shows that trimethylsilyl substituents have strong influence on the electronic structure of cyclopentadiene via inductive effect. Their influence on thermodynamic stability is also pronounced. In substituted cyclodisilazanes hyperconjugative influence of alkylsilyl groups was shown to cause relative thermodynamic stabilization of the cyclodisilazane system.

  14. Electronic Structure Contributions to Reactivity in Xanthine Oxidase Family Enzymes

    PubMed Central

    Stein, Benjamin W.; Kirk, Martin L.

    2016-01-01

    We review the xanthine oxidase (XO) family of pyranopterin molybdenum enzymes with a specific emphasis on electronic structure contributions to reactivity. In addition to xanthine and aldehyde oxidoreductases, which catalyze the 2-electron oxidation of aromatic heterocycles and aldehyde substrates, this mini-review highlights recent work on the closely related carbon monoxide dehydrogenase (CODH) that catalyzes the oxidation of CO using a unique Mo-Cu heterobimetallic active site. A primary focus of this mini-review relates to how spectroscopy and computational methods have been used to develop an understanding of critical relationships between geometric structure, electronic structure, and catalytic function. PMID:25425163

  15. Spectral differences in real-space electronic structure calculations

    NASA Astrophysics Data System (ADS)

    Jordan, D. K.; Mazziotti, D. A.

    2004-01-01

    Real-space grids for electronic structure calculations are efficient because the potential is diagonal while the second derivative in the kinetic energy may be sparsely evaluated with finite differences or finite elements. In applications to vibrational problems in chemical physics a family of methods known as spectral differences has improved finite differences by several orders of magnitude. In this paper the use of spectral differences for electronic structure is studied. Spectral differences are implemented in two electronic structure programs PARSEC and HARES which currently employ finite differences. Applications to silicon clusters and lattices indicate that spectral differences achieve the same accuracy as finite differences with less computational work.

  16. Electron transport in the solar wind -results from numerical simulations

    NASA Astrophysics Data System (ADS)

    Smith, Håkan; Marsch, Eckart; Helander, Per

    A conventional fluid approach is in general insufficient for a correct description of electron trans-port in weakly collisional plasmas such as the solar wind. The classical Spitzer-Hürm theory is a not valid when the Knudsen number (the mean free path divided by the length scale of tem-perature variation) is greater than ˜ 10-2 . Despite this, the heat transport from Spitzer-Hürm a theory is widely used in situations with relatively long mean free paths. For realistic Knud-sen numbers in the solar wind, the electron distribution function develops suprathermal tails, and the departure from a local Maxwellian can be significant at the energies which contribute the most to the heat flux moment. To accurately model heat transport a kinetic approach is therefore more adequate. Different techniques have been used previously, e.g. particle sim-ulations [Landi, 2003], spectral methods [Pierrard, 2001], the so-called 16 moment method [Lie-Svendsen, 2001], and approximation by kappa functions [Dorelli, 2003]. In the present study we solve the Fokker-Planck equation for electrons in one spatial dimension and two velocity dimensions. The distribution function is expanded in Laguerre polynomials in energy, and a finite difference scheme is used to solve the equation in the spatial dimension and the velocity pitch angle. The ion temperature and density profiles are assumed to be known, but the electric field is calculated self-consistently to guarantee quasi-neutrality. The kinetic equation is of a two-way diffusion type, for which the distribution of particles entering the computational domain in both ends of the spatial dimension must be specified, leaving the outgoing distributions to be calculated. The long mean free path of the suprathermal electrons has the effect that the details of the boundary conditions play an important role in determining the particle and heat fluxes as well as the electric potential drop across the domain. Dorelli, J. C., and J. D. Scudder, J. D

  17. Scanning electron microscope studies of bone samples: Influence of simulated microgravity

    NASA Astrophysics Data System (ADS)

    Mehta, Rahul; Chowdhury, Parimal; Ali, Nawab

    2007-08-01

    A scanning electron microscope (SEM) with backscatter and secondary electron emission detectors plus a Si(Li) detector for photon yield measurements was used to study bone samples from skull and leg of mice and rats. These animals were either suspended by their tail to induce simulated microgravity, characterized as hind-limb suspension (HLS) or not suspended (control). Analyses of the SEM images and energy dispersive spectrometer (EDS) spectra using Si(Li) detector indicate variation in the lattice structures, and in intensities of the characteristics X-rays, produced from the exposed bone surface due to its interaction with the electron beam. Using Flame software, the X-ray spectra were analyzed and normalized ratios of the elements determined. The elemental analysis indicated a variation in the density of calcium, potassium, and oxygen near the knee joints and near the sutures in the skull bones. The comparison of simulated microgravity subjected samples of the rat skull bones with that of the control samples revealed that in the suture region there was a large increase in the ratio of calcium, and to some degree for phosphorus, suggesting simulated microgravity affects distribution of these elements. Elemental composition for control samples with depth (within the cross section of the leg bones) revealed decrease of oxygen and increase of calcium in the first millimeter of the bone depth after which the relative percentage of elements stayed constant.

  18. Classical molecular dynamics simulation of the photoinduced electron transfer dynamics of plastocyanin.

    PubMed Central

    Ungar, L W; Scherer, N F; Voth, G A

    1997-01-01

    Classical molecular dynamics simulations are used to investigate the nuclear motions associated with photoinduced electron transfer in plastocyanin. The blue copper protein is modeled using a molecular mechanics potential; potential parameters for the copper-protein interactions are determined using an x-ray crystallographic structure and absorption and resonance Raman spectra. Molecular dynamics simulations yield a variety of information about the ground (oxidized) and optically excited (charge-transfer) states: 1) The probability distribution of the potential difference between the states, which is used to determine the coordinate and energy displacements, places the states well within the Marcus inverted region. 2) The two-time autocorrelation function of the difference potential in the ground state and the average of the difference potential after instantaneous excitation to the excited state are very similar (confirming linear response in this system); their decay indicates that vibrational relaxation occurs in about 1 ps in both states. 3) The spectral densities of various internal coordinates begin to identify the vibrations that affect the optical transition; the spectral density of the difference potential correlation function should also prove useful in quantum simulations of the back electron transfer. 4) Correlation functions of the protein atomic motions with the difference potential show that the nuclear motions are correlated over a distance of more than 20 A, especially along proposed electron transport paths. Images FIGURE 1 FIGURE 7 PMID:8994588

  19. Numerical simulations and stability of magnetic structures in the heliosheath

    NASA Astrophysics Data System (ADS)

    Cox, S.; Avinash, K.; Shaikh, D.; Zank, G. P.

    2008-12-01

    We extend the three fluid model of Avinash and Zank [2007] for magnetic structures in the heliosheath to a four fluid model consisting of electrons, pick-up ions (PUIs), solar wind ions (SWI), and neutral hydrogen. The PUIs are generated by neutrals via charge exchange with SWI. Since the kinetic pressure of PUIs is nearly three to four times the pressure of SWI, these are more suited to mediate small scale structures in the heliosheath such as magnetic holes/humps etc. The constant energy exchange between these two fluids drives them non-adiabatic. The PUIs are isothermal while SWI are non adiabatic with an index ~1.25. The four fluid model captures these effects via a modified equation of state for PUI and SWI. The phase space of time independent solutions in terms of the Mach numbers of PUI and SWI is constructed to delineate the parameter space which allows structure formation in the heliosheath. We examine the stability of the time independent solutions by evolving them via a full system of Hall -MHD equations. The simulation results show that these solutions are not quite stable. As the structure propagates it develops growing oscillations in the wings. Concomitantly, there are changes in the amplitude and width of the structure. This instability could be due to local changes in the velocity of the structure and reflects an exchange between the kinetic and magnetic parts of the total energy. Our results showing the presence of growing oscillations in the wings of solitary wave solutions are consistent with the recent analysis of magnetic holes in the heliosheth by Burlaga et al [2007].

  20. Electron Debye scale Kelvin-Helmholtz instability: Electrostatic particle-in-cell simulations

    SciTech Connect

    Lee, Sang-Yun; Lee, Ensang Kim, Khan-Hyuk; Lee, Dong-Hun; Seon, Jongho; Jin, Ho

    2015-12-15

    In this paper, we investigated the electron Debye scale Kelvin-Helmholtz (KH) instability using two-dimensional electrostatic particle-in-cell simulations. We introduced a velocity shear layer with a thickness comparable to the electron Debye length and examined the generation of the KH instability. The KH instability occurs in a similar manner as observed in the KH instabilities in fluid or ion scales producing surface waves and rolled-up vortices. The strength and growth rate of the electron Debye scale KH instability is affected by the structure of the velocity shear layer. The strength depends on the magnitude of the velocity and the growth rate on the velocity gradient of the shear layer. However, the development of the electron Debye scale KH instability is mainly determined by the electric field generated by charge separation. Significant mixing of electrons occurs across the shear layer, and a fraction of electrons can penetrate deeply into the opposite side fairly far from the vortices across the shear layer.

  1. Electron Energization and Structure of the Diffusion Region During Asymmetric Reconnection

    NASA Technical Reports Server (NTRS)

    Chen, Li-Jen; Hesse, Michael; Wang, Shan; Bessho, Naoki; Daughton, William

    2016-01-01

    Results from particle-in-cell simulations of reconnection with asymmetric upstream conditions are reported to elucidate electron energization and structure of the electron diffusion region (EDR). Acceleration of unmagnetized electrons results in discrete structures in the distribution functions and supports the intense current and perpendicular heating in the EDR. The accelerated electrons are cyclotron turned by the reconnected magnetic field to produce the outflow jets, and as such, the acceleration by the reconnection electric field is limited, leading to resistivity without particle-particle or particle-wave collisions. A map of electron distributions is constructed, and its spatial evolution is compared with quantities previously proposed to be EDR identifiers to enable effective identifications of the EDR in terrestrial magnetopause reconnection.

  2. A phased approach to enable hybrid simulation of complex structures

    NASA Astrophysics Data System (ADS)

    Spencer, Billie F.; Chang, Chia-Ming; Frankie, Thomas M.; Kuchma, Daniel A.; Silva, Pedro F.; Abdelnaby, Adel E.

    2014-08-01

    Hybrid simulation has been shown to be a cost-effective approach for assessing the seismic performance of structures. In hybrid simulation, critical parts of a structure are physically tested, while the remaining portions of the system are concurrently simulated computationally, typically using a finite element model. This combination is realized through a numerical time-integration scheme, which allows for investigation of full system-level responses of a structure in a cost-effective manner. However, conducting hybrid simulation of complex structures within large-scale testing facilities presents significant challenges. For example, the chosen modeling scheme may create numerical inaccuracies or even result in unstable simulations; the displacement and force capacity of the experimental system can be exceeded; and a hybrid test may be terminated due to poor communication between modules (e.g., loading controllers, data acquisition systems, simulation coordinator). These problems can cause the simulation to stop suddenly, and in some cases can even result in damage to the experimental specimens; the end result can be failure of the entire experiment. This study proposes a phased approach to hybrid simulation that can validate all of the hybrid simulation components and ensure the integrity large-scale hybrid simulation. In this approach, a series of hybrid simulations employing numerical components and small-scale experimental components are examined to establish this preparedness for the large-scale experiment. This validation program is incorporated into an existing, mature hybrid simulation framework, which is currently utilized in the Multi-Axial Full-Scale Sub-Structuring Testing and Simulation (MUST-SIM) facility of the George E. Brown Network for Earthquake Engineering Simulation (NEES) equipment site at the University of Illinois at Urbana-Champaign. A hybrid simulation of a four-span curved bridge is presented as an example, in which three piers are

  3. Recent advances in electronic structure theory

    NASA Astrophysics Data System (ADS)

    Piecuch, Piotr; Kowalski, Karol; Pimienta, Ian S. O.; McGuire, Michael J.

    The recently developed new approach to the many-electron correlation problem in atoms and molecules, termed the method of moments of coupled-cluster (CC) equations (MMCC), is reviewed. The ground-state MMCC formalism and its extension to excited electronic states via the equation-of-motion coupled-cluster (EOMCC) approach are discussed. The main principle of all MMCC methods is that of the non-iterative energy corrections which, when added to the ground- and excited-state energies obtained in the standard CC calculations, such as CCSD or EOMCCSD, recover the exact, full configuration interaction (CI) energies. Three types of the MMCC approximations are reviewed in detail: (i) the CI-corrected MMCC methods, which can be applied to ground and excited states; (ii) the renormalized and completely renormalized CC methods for ground states; and (iii) the quasi-variational MMCC approaches for the ground-state problem, including the quadratic MMCC models. It is demonstrated that the MMCC formalism provides a new theoretical framework for designing 'black-box' CC approaches that lead to an excellent description of entire potential energy surfaces of ground- and excited-state molecular systems with an ease of use of the standard single-reference methods. The completely renormalized (CR) CCSD(T) and CCSD(TQ) methods and their quadratic and excited-state MMCC analogues remove the failing of the standard CCSD, CCSD(T), EOMCCSD and similar methods at larger internuclear separations and for states that normally require a genuine multireference description. All theoretical ideas are illustrated by numerical examples involving bond breaking, excited vibrational states, reactive potential energy surfaces and difficult cases of excited electronic states. The description of the existing and well-established variants of the MMCC theory, such as CR-CCSD(T), is augmented by the discussion of future prospects and potentially useful recent developments, including the extension of the black

  4. Efficient maximum entropy algorithms for electronic structure

    SciTech Connect

    Silver, R.N.; Roeder, H.; Voter, A.F.; Kress, J.D.

    1996-04-01

    Two Chebyshev recursion methods are presented for calculations with very large sparse Hamiltonians, the kernel polynomial method (KPM) and the maximum entropy method (MEM). If limited statistical accuracy and energy resolution are acceptable, they provide linear scaling methods for the calculation of physical properties involving large numbers of eigenstates such as densities of states, spectral functions, thermodynamics, total energies for Monte Carlo simulations and forces for molecular dynamics. KPM provides a uniform approximation to a DOS, with resolution inversely proportional to the number of Chebyshev moments, while MEM can achieve significantly higher, but non-uniform, resolution at the risk of possible artifacts. This paper emphasizes efficient algorithms.

  5. Electron scale structures and magnetic reconnection signatures in the turbulent magnetosheath

    NASA Astrophysics Data System (ADS)

    Yordanova, E.; Vörös, Z.; Varsani, A.; Graham, D. B.; Norgren, C.; Khotyaintsev, Yu. V.; Vaivads, A.; Eriksson, E.; Nakamura, R.; Lindqvist, P.-A.; Marklund, G.; Ergun, R. E.; Magnes, W.; Baumjohann, W.; Fischer, D.; Plaschke, F.; Narita, Y.; Russell, C. T.; Strangeway, R. J.; Le Contel, O.; Pollock, C.; Torbert, R. B.; Giles, B. J.; Burch, J. L.; Avanov, L. A.; Dorelli, J. C.; Gershman, D. J.; Paterson, W. R.; Lavraud, B.; Saito, Y.

    2016-06-01

    Collisionless space plasma turbulence can generate reconnecting thin current sheets as suggested by recent results of numerical magnetohydrodynamic simulations. The Magnetospheric Multiscale (MMS) mission provides the first serious opportunity to verify whether small ion-electron-scale reconnection, generated by turbulence, resembles the reconnection events frequently observed in the magnetotail or at the magnetopause. Here we investigate field and particle observations obtained by the MMS fleet in the turbulent terrestrial magnetosheath behind quasi-parallel bow shock geometry. We observe multiple small-scale current sheets during the event and present a detailed look of one of the detected structures. The emergence of thin current sheets can lead to electron scale structures. Within these structures, we see signatures of ion demagnetization, electron jets, electron heating, and agyrotropy suggesting that MMS spacecraft observe reconnection at these scales.

  6. Modeling Polymorphic Molecular Crystals with Electronic Structure Theory.

    PubMed

    Beran, Gregory J O

    2016-05-11

    Interest in molecular crystals has grown thanks to their relevance to pharmaceuticals, organic semiconductor materials, foods, and many other applications. Electronic structure methods have become an increasingly important tool for modeling molecular crystals and polymorphism. This article reviews electronic structure techniques used to model molecular crystals, including periodic density functional theory, periodic second-order Møller-Plesset perturbation theory, fragment-based electronic structure methods, and diffusion Monte Carlo. It also discusses the use of these models for predicting a variety of crystal properties that are relevant to the study of polymorphism, including lattice energies, structures, crystal structure prediction, polymorphism, phase diagrams, vibrational spectroscopies, and nuclear magnetic resonance spectroscopy. Finally, tools for analyzing crystal structures and intermolecular interactions are briefly discussed. PMID:27008426

  7. Advancing Efficient All-Electron Electronic Structure Methods Based on Numeric Atom-Centered Orbitals for Energy Related Materials

    NASA Astrophysics Data System (ADS)

    Blum, Volker

    This talk describes recent advances of a general, efficient, accurate all-electron electronic theory approach based on numeric atom-centered orbitals; emphasis is placed on developments related to materials for energy conversion and their discovery. For total energies and electron band structures, we show that the overall accuracy is on par with the best benchmark quality codes for materials, but scalable to large system sizes (1,000s of atoms) and amenable to both periodic and non-periodic simulations. A recent localized resolution-of-identity approach for the Coulomb operator enables O (N) hybrid functional based descriptions of the electronic structure of non-periodic and periodic systems, shown for supercell sizes up to 1,000 atoms; the same approach yields accurate results for many-body perturbation theory as well. For molecular systems, we also show how many-body perturbation theory for charged and neutral quasiparticle excitation energies can be efficiently yet accurately applied using basis sets of computationally manageable size. Finally, the talk highlights applications to the electronic structure of hybrid organic-inorganic perovskite materials, as well as to graphene-based substrates for possible future transition metal compound based electrocatalyst materials. All methods described here are part of the FHI-aims code. VB gratefully acknowledges contributions by numerous collaborators at Duke University, Fritz Haber Institute Berlin, TU Munich, USTC Hefei, Aalto University, and many others around the globe.

  8. Electron structure: Shape, size, and generalized parton distributions in QED

    NASA Astrophysics Data System (ADS)

    Miller, Gerald A.

    2014-12-01

    The shape of the electron is studied using lowest-order perturbation theory. Quantities used to probe the structure of the proton—form factors, generalized parton distributions, transverse densities, Wigner distributions and the angular momentum content—are computed for the electron-photon component of the electron wave function. The influence of longitudinally polarized photons, demanded by the need for infrared regularization via a nonzero photon mass, is included. The appropriate value of the photon mass depends on experimental conditions, and consequently the size of the electron (as defined by the slope of its Dirac form factor) bound in a hydrogen atom is found to be about four times larger than when the electron is in a continuum scattering state. The shape of the electron, as determined from the transverse density and generalized parton distributions, is shown not to be round, and the continuum electron is shown to be far less round than the bound electron. An electron distribution function (analogous to the quark distribution function) is defined, and that of the bound electron is shown to be suppressed compared to that of the continuum electron. If the relative transverse momentum of the virtual electron and photon is large compared with the electron mass, the virtual electron and photon each carry nearly the total angular momentum of the physical electron (1 /2 ), with the orbital angular momentum being nearly (-1 /2 ). Including the nonzero photon mass leads to the suppression of end-point contributions to form factors. Implications for proton structure and color transparency are discussed.

  9. Basis functions for electronic structure calculations on spheres.

    PubMed

    Gill, Peter M W; Loos, Pierre-François; Agboola, Davids

    2014-12-28

    We introduce a new basis function (the spherical Gaussian) for electronic structure calculations on spheres of any dimension D. We find general expressions for the one- and two-electron integrals and propose an efficient computational algorithm incorporating the Cauchy-Schwarz bound. Using numerical calculations for the D = 2 case, we show that spherical Gaussians are more efficient than spherical harmonics when the electrons are strongly localized. PMID:25554128

  10. Electron Diffraction Determination of Nanoscale Structures

    SciTech Connect

    Parks, Joel H

    2013-03-01

    Dominant research results on adsorption on gold clusters are reviewed, including adsorption of H{sub 2}O and O{sub 2} on gold cluster cations and anions, kinetics of CO adsorption to middle sized gold cluster cations, adsorption of CO on Au{sub n}{sup +} with induced changes in structure, and H{sub 2}O enhancement of CO adsorption.

  11. Beam dynamics and wakefield simulations of the double grating accelerating structure

    SciTech Connect

    Najafabadi, B. Montazeri; Byer, R. L.; Ng, C. K.; England, R. J.; Peralta, E. A.; Soong, K.; Noble, R.; Wu, Z.

    2012-12-21

    Laser-driven acceleration in dielectric structures can provide gradients on the order of GeV/m. The small transverse dimension and tiny feature sizes introduce challenges in design, fabrication, and simulation studies of these structures. In this paper we present the results of beam dynamic simulation and short range longitudinal wakefield simulation of the double grating structure. We show the linear trend of acceleration in a dielectric accelerator design and calculate the maximum achievable gradient equal to 0.47E{sub 0} where E0 is maximum electric field of the laser excitation. On the other hand, using wakefield simulations, we show that the loss factor of the structure with 400nm gap size will be 0.12GV/m for a 10fC, 100as electron bunch which is an order of magnitude less than expected gradient near damage threshold of the device.

  12. Linear Scaling Electronic Structure Methods with Periodic Boundary Conditions

    SciTech Connect

    Gustavo E. Scuseria

    2008-02-08

    The methodological development and computational implementation of linear scaling quantum chemistry methods for the accurate calculation of electronic structure and properties of periodic systems (solids, surfaces, and polymers) and their application to chemical problems of DOE relevance.

  13. Revealing the hidden correlated electronic structure of strained graphene

    NASA Astrophysics Data System (ADS)

    Craco, L.; Selli, D.; Seifert, G.; Leoni, S.

    2015-05-01

    We explore the effect of isotropic strain on the electronic structure of graphene. It is shown that the interplay between one-particle band narrowing and sizable multiorbital Coulomb interactions induces a transition from a Dirac-liquid semimetal to an orbital selective metal characterized by narrow π -orbital Kondo clouds and abrupt downshift of σ* states. The correlated electronic structure we derive is promising in the sense that it leads to results that might explain the reshaped electronic structure of graphene nanobubbles probed in scanning tunneling microscopy. Our proposal is a key step in understanding the intricate and interdependent changes in orbital and electronic degrees of freedom of strained materials with hexagonal lattice structure.

  14. Secondary electron emission from surfaces with small structure

    NASA Astrophysics Data System (ADS)

    Dzhanoev, A. R.; Spahn, F.; Yaroshenko, V.; Lühr, H.; Schmidt, J.

    2015-09-01

    It is found that for objects possessing small surface structures with differing radii of curvature the secondary electron emission (SEE) yield may be significantly higher than for objects with smooth surfaces of the same material. The effect is highly pronounced for surface structures of nanometer scale, often providing a more than 100 % increase of the SEE yield. The results also show that the SEE yield from surfaces with structure does not show a universal dependence on the energy of the primary, incident electrons as it is found for flat surfaces in experiments. We derive conditions for the applicability of the conventional formulation of SEE using the simplifying assumption of universal dependence. Our analysis provides a basis for studying low-energy electron emission from nanometer structured surfaces under a penetrating electron beam important in many technological applications.

  15. Stacking dependent electronic structures of transition metal dichalcogenides heterobilayer

    NASA Astrophysics Data System (ADS)

    Lee, Yea-Lee; Park, Cheol-Hwan; Ihm, Jisoon

    The systematic study of the electronic structures and optical properties of the transition metal dichalcogenides (TMD) heterobilayers can significantly improve the designing of new electronic and optoelectronic devices. Here, we theoretically study the electronic structures and optical properties of TMD heterobilayers using the first-principles methods. The band structures of TMD heterobilayer are shown to be determined by the band alignments of the each layer, the weak interlayer interactions, and angle dependent stacking patterns. The photoluminescence spectra are investigated using the calculated band structures, and the optical absorption spectra are examined by the GW approximations including the electron-hole interaction through the solution of the Bethe-Salpeter equation. It is expected that the weak interlayer interaction gives rise to the substantial interlayer optical transition which will be corresponding to the interlayer exciton.

  16. Structural Composites Corrosive Management by Computational Simulation

    NASA Technical Reports Server (NTRS)

    Chamis, Christos C.; Minnetyan, Levon

    2006-01-01

    A simulation of corrosive management on polymer composites durability is presented. The corrosive environment is assumed to manage the polymer composite degradation on a ply-by-ply basis. The degradation is correlated with a measured Ph factor and is represented by voids, temperature, and moisture which vary parabolically for voids and linearly for temperature and moisture through the laminate thickness. The simulation is performed by a computational composite mechanics computer code which includes micro, macro, combined stress failure, and laminate theories. This accounts for starting the simulation from constitutive material properties and up to the laminate scale which exposes the laminate to the corrosive environment. Results obtained for one laminate indicate that the ply-by-ply managed degradation degrades the laminate to the last one or the last several plies. Results also demonstrate that the simulation is applicable to other polymer composite systems as well.

  17. Electron Transport Simulations of 4-Terminal Crossed Graphene Nanoribbons Devices

    NASA Astrophysics Data System (ADS)

    Brandimarte, Pedro; Papior, Nick R.; Engelund, Mads; Garcia-Lekue, Aran; Frederiksen, Thomas; Sánchez-Portal, Daniel

    Recently, it has been reported theoretically a current switching mechanism by voltage control in a system made by two perpendicular 14-armchair graphene nanoribbons (GNRs). In order to investigate the possibilities of using crossed GNRs as ON/OFF devices, we have studied their electronic and transport properties as function structural parameters determining the crossing. Our calculations were performed with TranSIESTA code, which has been recently generalized to consider N >= 1 arbitrarily distributed electrodes at finite bias. We find that the transmission along each individual GNR and among them strongly depends on the stacking. For a 60° rotation angle, the lattice matching in the crossing region provokes a strong scattering effect that translates into an increased interlayer transmission. FP7 FET-ICT PAMS-project (European Commission, contract 610446), MINECO (Grant MAT2013-46593-C6-2-P) and Basque Dep. de Educación, UPV/EHU (Grant IT-756-13).

  18. Electronic structure of carbon-boron nitride nanotubes

    NASA Astrophysics Data System (ADS)

    Sanginés-Mendoza, Raúl; Martinez, Edgar

    2013-03-01

    Structures of carbon and boron nitride nanotubes (CNTs, BNNTs) are quite similar, conversely, electronic properties are radically different from each other. Carbon nanotubes, whose electronic properties can be either metallic or semiconducting depending on their chiral structure, boron nitride nanotubes are always semiconductors with bandgaps over 4 eV. We have looked to hybrid systems, to predict a new kind of nanostructures with novel electronic properties. In this way, we explore the electronic properties of C-BN nanotubes. In particular, we studied the electronic structure of armchair C-BN nanotubes. The calculations were performed using the pseudopotential LCAO method with a Generalized Gradient Approximation for the exchange-correlation energy functional. The band structure of most of these systems have semiconductor character with an indirect gap smaller than its analogous BNNTs. In addition, the most prominent feature of these systems is the existence of flat bands both at the valence band top and at the conduction band minimum. Such flat bands results in sharp and narrow peaks on the total density of states. The behavior of these flat bands mainly indicates that electrons are largely localized. Thus, a detailed analysis on the electronic band structure shows that hybridization between those orbitals on the interfaces is responsible to exhibit localization effects on the hybrid systems.This research was supported by Conacyt under Grant No. 133022.

  19. Computer Simulation Methods for Defect Configurations and Nanoscale Structures

    SciTech Connect

    Gao, Fei

    2010-01-01

    This chapter will describe general computer simulation methods, including ab initio calculations, molecular dynamics and kinetic Monte-Carlo method, and their applications to the calculations of defect configurations in various materials (metals, ceramics and oxides) and the simulations of nanoscale structures due to ion-solid interactions. The multiscale theory, modeling, and simulation techniques (both time scale and space scale) will be emphasized, and the comparisons between computer simulation results and exprimental observations will be made.

  20. Simulation of a Standing-Wave Free-Electron Laser

    SciTech Connect

    Sharp, W.M.; Sessler, A.M.; Whittum, D.H.; Wurtele, J.S.

    1990-09-01

    The standing-wave free-electron laser (FEL) differs from a conventional linear-wiggler microwave FEL in using irises along the wiggler to form a series of standing-wave cavities and in reaccelerating the beam between cavities to maintain the average energy. The device has been proposed for use in a two-beam accelerator (TBA) because microwave power can be extracted more effectively than from a traveling-wave FEL. The standing-wave FEL is modeled in the continuum limit by a set of equations describing the coupling of a one-dimensional beam to a TE{sub 01} rectangular-waveguide mode. Analytic calculations and numerical simulations are used to determine the time variation of the reacceleration field and the prebunching required so that the final microwave energy is the same in all cavities. The microwave energy and phase are found to be insensitive to modest spreads in the beam energy and phase and to errors in the reacceleration field and the beam current, but the output phase appears sensitive to beam-energy errors and to timing jitter.

  1. Unveiling the complex electronic structure of amorphous metal oxides

    PubMed Central

    Århammar, C.; Pietzsch, Annette; Bock, Nicolas; Holmström, Erik; Araujo, C. Moyses; Gråsjö, Johan; Zhao, Shuxi; Green, Sara; Peery, T.; Hennies, Franz; Amerioun, Shahrad; Föhlisch, Alexander; Schlappa, Justine; Schmitt, Thorsten; Strocov, Vladimir N.; Niklasson, Gunnar A.; Wallace, Duane C.; Rubensson, Jan-Erik; Johansson, Börje; Ahuja, Rajeev

    2011-01-01

    Amorphous materials represent a large and important emerging area of material’s science. Amorphous oxides are key technological oxides in applications such as a gate dielectric in Complementary metal-oxide semiconductor devices and in Silicon-Oxide-Nitride-Oxide-Silicon and TANOS (TaN-Al2O3-Si3N4-SiO2-Silicon) flash memories. These technologies are required for the high packing density of today’s integrated circuits. Therefore the investigation of defect states in these structures is crucial. In this work we present X-ray synchrotron measurements, with an energy resolution which is about 5–10 times higher than is attainable with standard spectrometers, of amorphous alumina. We demonstrate that our experimental results are in agreement with calculated spectra of amorphous alumina which we have generated by stochastic quenching. This first principles method, which we have recently developed, is found to be superior to molecular dynamics in simulating the rapid gas to solid transition that takes place as this material is deposited for thin film applications. We detect and analyze in detail states in the band gap that originate from oxygen pairs. Similar states were previously found in amorphous alumina by other spectroscopic methods and were assigned to oxygen vacancies claimed to act mutually as electron and hole traps. The oxygen pairs which we probe in this work act as hole traps only and will influence the information retention in electronic devices. In amorphous silica oxygen pairs have already been found, thus they may be a feature which is characteristic also of other amorphous metal oxides.

  2. Electron beam enhanced surface modification for making highly resolved structures

    DOEpatents

    Pitts, John R.

    1986-01-01

    A method for forming high resolution submicron structures on a substrate is provided by direct writing with a submicron electron beam in a partial pressure of a selected gas phase characterized by the ability to dissociate under the beam into a stable gaseous leaving group and a reactant fragment that combines with the substrate material under beam energy to form at least a surface compound. Variations of the method provide semiconductor device regions on doped silicon substrates, interconnect lines between active sites, three dimensional electronic chip structures, electron beam and optical read mass storage devices that may include color differentiated data areas, and resist areas for use with selective etching techniques.

  3. Electron beam enhanced surface modification for making highly resolved structures

    DOEpatents

    Pitts, J.R.

    1984-10-10

    A method for forming high resolution submicron structures on a substrate is provided by direct writing with a submicron electron beam in a partial pressure of a selected gas phase characterized by the ability to dissociate under the beam into a stable gaseous leaving group and a reactant fragment that combines with the substrate material under beam energy to form at least a surface compound. Variations of the method provide semiconductor device regions on doped silicon substrates, interconnect lines between active sites, three dimensional electronic chip structures, electron beam and optical read mass storage devices that may include color differentiated data areas, and resist areas for use with selective etching techniques.

  4. New Insight into Carbon Nanotube Electronic Structure Selectivity

    SciTech Connect

    Sumpter, Bobby G; Meunier, Vincent; Jiang, Deen

    2009-01-01

    The fundamental role of aryl diazonium salts for post synthesis selectivity of carbon nanotubes is investigated using extensive electronic structure calculations. The resulting understanding for diazonium salt based selective separation of conducting and semiconducting carbon nanotubes shows how the primary contributions come from the interplay between the intrinsic electronic structure of the carbon nanotubes and that of the anion of the salt. We demonstrate how the electronic transport properties change upon the formation of charge transfer complexes and upon their conversion into covalently attached functional groups. Our results are found to correlate well with experiments and provide for the first time an atomistic description for diazonium salt based chemical separation of carbon nanotubes

  5. Sheath structure transition controlled by secondary electron emission

    NASA Astrophysics Data System (ADS)

    Schweigert, I. V.; Langendorf, S. J.; Walker, M. L. R.; Keidar, M.

    2015-04-01

    In particle-in-cell Monte Carlo collision (PIC MCC) simulations and in an experiment we study sheath formation over an emissive floating Al2O3 plate in a direct current discharge plasma at argon gas pressure 10-4 Torr. The discharge glow is maintained by the beam electrons emitted from a negatively biased hot cathode. We observe three types of sheaths near the floating emissive plate and the transition between them is driven by changing the negative bias. The Debye sheath appears at lower voltages, when secondary electron emission is negligible. With increasing applied voltage, secondary electron emission switches on and a first transition to a new sheath type, beam electron emission (BEE), takes place. For the first time we find this specific regime of sheath operation near the floating emissive surface. In this regime, the potential drop over the plate sheath is about four times larger than the temperature of plasma electrons. The virtual cathode appears near the emissive plate and its modification helps to maintain the BEE regime within some voltage range. Further increase of the applied voltage U initiates the second smooth transition to the plasma electron emission sheath regime and the ratio Δφs/Te tends to unity with increasing U. The oscillatory behavior of the emissive sheath is analyzed in PIC MCC simulations. A plasmoid of slow electrons is formed near the plate and transported to the bulk plasma periodically with a frequency of about 25 kHz.

  6. Improving Boundary Conditions for Electronic Structure Calculations

    NASA Astrophysics Data System (ADS)

    Benesh, G. A.; Haydock, Roger

    Boundary conditions imposed on a local system joined to a much larger substrate system routinely introduce unphysical reflections that affect the calculation of electronic properties such as energies, charge densities, and densities of states. These problems persist in atomic cluster, slab, and supercell calculations alike. However, wave functions in real, physical systems do not reflect at artificial boundaries. Instead, they carry current smoothly across the surface separating the local system from the underlying medium. Haydock and Nex have derived a non-reflecting boundary condition that works well for discrete systems [Phys. Rev. B 75, 205121 (2006)]. Solutions satisfying their maximal breaking of time-reversal symmetry (MBTS) boundary condition carry current away from the boundary at a maximal rate--in much the same way as exact wave functions in physical systems. The MBTS approach has now been extended to studies employing continuous basis functions. In model systems, MBTS boundary conditions work well for calculating wave functions, eigenenergies, and densities of states. Results are reported for an Al(001) surface. Comparisons are made with slab calculations, embedding calculations, and experiment.

  7. MATERIALS WITH COMPLEX ELECTRONIC/ATOMIC STRUCTURES

    SciTech Connect

    D. M. PARKIN; L. CHEN; ET AL

    2000-09-01

    We explored both experimentally and theoretically the behavior of materials at stresses close to their theoretical strength. This involves the preparation of ultra fine scale structures by a variety of fabrication methods. In the past year work has concentrated on wire drawing of in situ composites such as Cu-Ag and Cu-Nb. Materials were also fabricated by melting alloys in glass and drawing them into filaments at high temperatures by a method known as Taylor wire technique. Cu-Ag microwires have been drawn by this technique to produce wires 10 {micro}m in diameter that consist of nanoscale grains of supersaturated solid solution. Organogels formed from novel organic gelators containing cholesterol tethered to squaraine dyes or trans-stilbene derivatives have been studied from several different perspectives. The two types of molecules are active toward several organic liquids, gelling in some cases at w/w percentages as low as 0.1. While relatively robust, acroscopically dry gels are formed in several cases, studies with a variety of probes indicate that much of the solvent may exist in domains that are essentially liquid-like in terms of their microenvironment. The gels have been imaged by atomic force microscopy and conventional and fluorescence microscopy, monitoring both the gelator fluorescence in the case of the stilbene-cholesterol gels and, the fluorescence of solutes dissolved in the solvent. Remarkably, our findings show that several of the gels are composed of similarly appearing fibrous structures visible at the nano-, micro-, and macroscale.

  8. Structural properties of amorphous silicon produced by electron irradiation

    SciTech Connect

    Yamasaki, J.; Takeda, S.

    1999-07-01

    The structural properties of the amorphous Si (a-Si), which was created from crystalline silicon by 2 MeV electron irradiation at low temperatures about 25 K, are examined in detail by means of transmission electron microscopy and transmission electron diffraction. The peak positions in the radial distribution function (RDF) of the a-Si correspond well to those of a-Si fabricated by other techniques. The electron-irradiation-induced a-Si returns to crystalline Si after annealing at 550 C.

  9. Graphene Oxide: Synthesis, Characterization, Electronic Structure, and Applications

    NASA Astrophysics Data System (ADS)

    Stewart, Derek A.; Mkhoyan, K. Andre

    While graphite oxide was first identified in 1855 [1, 2], the recent discovery of stable graphene sheets has led to renewed interest in the chemical structure and potential applications of graphene oxide sheets. These structures have several physical properties that could aid in the large scale development of a graphene electronics industry. Depending on the degree of oxidization, graphene oxide layers can be either semiconducting or insulating and provide an important complement to metallic graphene layers. In addition, the electronic and optical properties of these films can be controlled by the selective removal or addition of oxygen. For example, selective oxidationof graphene sheets could lead to electronic circuit fabrication on the scale of a single atomic layer. Graphene oxide is also dispersible in water and other solvents and this provides a facile route for graphene deposition on a wide range of substrates for macroelectronics applications. Although graphite oxide has been known for roughly 150 years, key questions remain in regards to its chemical structure, electronic properties, and fabrication. Answering these issues has taken on special urgency with the development of graphene electronics. In this chapter, we will provide an overview of the field with special focus on synthesis, characterization, and first principles analysis of bonding and electronic structures. Finally, we will also address some of the most promising applications for graphene oxide in electronics and other industries.

  10. Modeling of the interaction of a volumetric metallic metamaterial structure with a relativistic electron beam

    NASA Astrophysics Data System (ADS)

    Lu, Xueying; Shapiro, Michael A.; Temkin, Richard J.

    2015-08-01

    We present the design of a volumetric metamaterial (MTM) structure and its interaction with a relativistic electron beam. This novel structure has promising applications in particle beam diagnostics, acceleration, and microwave generation. The volumetric MTM has a cubic unit cell allowing structures of arbitrary size to be configured as an array of identical cells. This structure allows the exploration of the properties of a metamaterial structure without having to consider substrates or other supporting elements. The dispersion characteristics of the unit cell are obtained using eigenmode simulations in the hfss code and also using an effective medium theory with spatial dispersion. Good agreement is obtained between these two approaches. The lowest-order mode of the MTM structure is found to have a negative group velocity in all directions of propagation. The frequency spectrum of the radiation from a relativistic electron beam passing through the MTM structure is calculated analytically and also calculated with the cst code, with very good agreement. The radiation pattern from the relativistic electron beam is found to be backward Cherenkov radiation, which is a promising tool for particle diagnostics. Calculations are also presented for the application of a MTM-based wakefield accelerator as a possible all-metal replacement for the conventional dielectric wakefield structure. The proposed structure may also be useful for MTM-based vacuum electron devices for microwave generation and amplification.

  11. Nano-structured electron transporting materials for perovskite solar cells

    NASA Astrophysics Data System (ADS)

    Liu, Hefei; Huang, Ziru; Wei, Shiyuan; Zheng, Lingling; Xiao, Lixin; Gong, Qihuang

    2016-03-01

    Organic-inorganic hybrid perovskite solar cells have been developing rapidly in the past several years, and their power conversion efficiency has reached over 20%, nearing that of polycrystalline silicon solar cells. Because the diffusion length of the hole in perovskites is longer than that of the electron, the performance of the device can be improved by using an electron transporting layer, e.g., TiO2, ZnO and TiO2/Al2O3. Nano-structured electron transporting materials facilitate not only electron collection but also morphology control of the perovskites. The properties, morphology and preparation methods of perovskites are reviewed in the present article. A comprehensive understanding of the relationship between the structure and property will benefit the precise control of the electron transporting process and thus further improve the performance of perovskite solar cells.

  12. Nano-structured electron transporting materials for perovskite solar cells.

    PubMed

    Liu, Hefei; Huang, Ziru; Wei, Shiyuan; Zheng, Lingling; Xiao, Lixin; Gong, Qihuang

    2016-03-17

    Organic-inorganic hybrid perovskite solar cells have been developing rapidly in the past several years, and their power conversion efficiency has reached over 20%, nearing that of polycrystalline silicon solar cells. Because the diffusion length of the hole in perovskites is longer than that of the electron, the performance of the device can be improved by using an electron transporting layer, e.g., TiO2, ZnO and TiO2/Al2O3. Nano-structured electron transporting materials facilitate not only electron collection but also morphology control of the perovskites. The properties, morphology and preparation methods of perovskites are reviewed in the present article. A comprehensive understanding of the relationship between the structure and property will benefit the precise control of the electron transporting process and thus further improve the performance of perovskite solar cells. PMID:26457406

  13. Electronic spectra of structurally deformed lutein.

    PubMed

    Macernis, Mindaugas; Sulskus, Juozas; Duffy, Christopher D P; Ruban, Alexander V; Valkunas, Leonas

    2012-10-11

    Quantum chemical calculations have been employed for the investigation of the lowest excited electronic states of lutein, with particular reference to its function within light harvesting antenna complexes of higher plants. Through comparative analysis obtained by using different methods based on gas-phase calculations of the spectra, it was determined that variations in the lengths of the long C-C valence bonds and the dihedral angles of the polyene chain are the dominant factors in determining the spectral properties of Lut 1 and Lut 2 corresponding to the deformed lutein molecules taken from crystallographic data of the major pigment-protein complex of photosystem II. By MNDO-CAS-CI method, it was determined that the two singlet B(u) states of lutein (nominally 1B(u)(-)* and 1B(u)(+)) arise as a result of mixing of the canonical 1B(u)(-) and 1B(u)(+) states of the all-trans polyene due to the presence of the ending rings in lutein. The 1B(u)(-)* state of lutein is optically allowed, while the 1B(u)(-) of a pure all-trans polyene chain is optically forbidden. As demonstrated, the B(u) states are much more sensitive to minor distortions of the conjugated chain due to mixing of the canonical states, resulting in states of poorly defined particle-hole symmetry. Conversely, the A(g) states are relatively robust with respect to geometric distortion, and their respective inversion and particle-hole symmetries remain relatively well-defined. PMID:22974387

  14. Electronic structure of a graphene superlattice with massive Dirac fermions

    SciTech Connect

    Lima, Jonas R. F.

    2015-02-28

    We study the electronic and transport properties of a graphene-based superlattice theoretically by using an effective Dirac equation. The superlattice consists of a periodic potential applied on a single-layer graphene deposited on a substrate that opens an energy gap of 2Δ in its electronic structure. We find that extra Dirac points appear in the electronic band structure under certain conditions, so it is possible to close the gap between the conduction and valence minibands. We show that the energy gap E{sub g} can be tuned in the range 0 ≤ E{sub g} ≤ 2Δ by changing the periodic potential. We analyze the low energy electronic structure around the contact points and find that the effective Fermi velocity in very anisotropic and depends on the energy gap. We show that the extra Dirac points obtained here behave differently compared to previously studied systems.

  15. Electronic, Thermal and Structural Properties of Graphene Oxide Frameworks

    SciTech Connect

    Zhu, Pan; Sumpter, Bobby G; Meunier, V.

    2013-01-01

    We report a theoretical study of the electronic, thermal, and structural properties of a series of graphene oxide frameworks (GOFs) using first-principles calculations based on density functional theory. The molecular structure of GOFs is systematically studied by varying the nature and concentration of linear boronic acid pillars and the thermal stability is assessed using ab initio molecular dynamics. The results demonstrate that GOFs are thermally stable up to 550 K and that electronic properties, such as their band gap, can be modified controllably by an appropriate choice of pillaring unit and pillar concentration. The tunability of the electronic structure using non-chemical means, e.g., mechanical strain, is also quantified. Overall, this class of materials is predicted to offer highly tunable materials electronic properties ranging from metallic to semiconducting.

  16. Electronic, Thermal, and Structural Properties of Graphene Oxide Frameworks

    SciTech Connect

    Zhu, Pan; Sumpter, Bobby G; Meunier, V.

    2013-01-01

    We report a theoretical study of the electronic, thermal, and structural properties of a series of graphene oxide frameworks (GOFs) using first-principles calculations based on density functional theory. The molecular structure of GOFs is systematically studied by varying the nature and concentration of linear boronic acid pillars, and the thermal stability is assessed using ab initio molecular dynamics. The results demonstrate that GOFs are thermally stable up to 550 K and that electronic properties, such as their band gap, can be modified controllably by an appropriate choice of pillaring unit and pillar concentration. The tunability of the electronic structure using nonchemical means, e.g., mechanical strain, is also quantified. Overall, this class of materials is predicted to offer highly tunable materials electronic properties ranging from metallic to semiconducting.

  17. Simulation-Guided 3D Nanomanufacturing via Focused Electron Beam Induced Deposition

    DOE PAGESBeta

    Fowlkes, Jason D.; Winkler, Robert; Lewis, Brett B.; Stanford, Michael G.; Plank, Harald; Rack, Philip D.

    2016-06-10

    Focused electron beam induced deposition (FEBID) is one of the few techniques that enables direct-write synthesis of free-standing 3D nanostructures. While the fabrication of simple architectures such as vertical or curving nanowires has been achieved by simple trial and error, processing complex 3D structures is not tractable with this approach. This is due, inpart, to the dynamic interplay between electron–solid interactions and the transient spatial distribution of absorbed precursor molecules on the solid surface. Here, we demonstrate the ability to controllably deposit 3D lattice structures at the micro/nanoscale, which have received recent interest owing to superior mechanical and optical properties.more » Moreover, a hybrid Monte Carlo–continuum simulation is briefly overviewed, and subsequently FEBID experiments and simulations are directly compared. Finally, a 3D computer-aided design (CAD) program is introduced, which generates the beam parameters necessary for FEBID by both simulation and experiment. In using this approach, we demonstrate the fabrication of various 3D lattice structures using Pt-, Au-, and W-based precursors.« less

  18. Modeling a Miniaturized Scanning Electron Microscope Focusing Column - Lessons Learned in Electron Optics Simulation

    NASA Technical Reports Server (NTRS)

    Loyd, Jody; Gregory, Don; Gaskin, Jessica

    2016-01-01

    /Fourier series hybrid approach. The presentation will give background remarks about the MSFC mini Lunar SEM concept and electron optics modeling, followed by a description of the alternate field modeling techniques that were tried, along with their incorporation into a ray-trace simulation. Next, the validation of this simulation against commercially available software will be discussed using an example lens as a test case. Then, the efficacy of aberration assessment using direct ray-tracing will be demonstrated, using this same validation case. The discussion will include practical error checks of the field solution. Finally, the ray-trace assessment of the MSFC mini Lunar SEM concept will be shown and discussed. The authors believe this presentation will be of general interest to practitioners of modeling and simulation, as well as those with a general optics background. Because electron optics and photon optics share many basic concepts (e.g., lenses, images, aberrations, etc.), the appeal of this presentation need not be restricted to just those interested in charged particle optics.

  19. Transverse instability and magnetic structures associated with electron phase space holes

    SciTech Connect

    Du Aimin; Wu Mingyu; Lu Quanming; Huang Can; Wang Shui

    2011-03-15

    Electron phase space holes (electron holes) are found to be unstable to the transverse instability. Two-dimensional (2D) electromagnetic particle-in-cell simulations are performed to investigate the structures of the fluctuating magnetic field associated with electron holes. The combined actions between the transverse instability and the stabilization by the background magnetic field (B{sub 0}=B{sub 0}e-vector{sub x}) lead a one-dimensional electron hole into several 2D electron holes which are isolated in both the x and y directions. The electrons trapped in these 2D electron holes suffer the electric field drift v{sub E}=ExB{sub 0}/B{sub 0}{sup 2} due to the existence of the perpendicular electric field E{sub y}, which generates the current along the z direction. Then, the unipolar and bipolar structures are formed for the parallel cut of the fluctuating magnetic field along the x and y directions, respectively. At the same time, these 2D electron holes move along the x direction, and the unipolar structures are formed for the parallel cut of the fluctuating magnetic field along the z direction.

  20. Filamented ion tail structures at Titan: A hybrid simulation study

    NASA Astrophysics Data System (ADS)

    Feyerabend, Moritz; Simon, Sven; Motschmann, Uwe; Liuzzo, Lucas

    2015-11-01

    This study investigates the processes that lead to the detection of split signatures in ion density during several crossings of the Cassini spacecraft through Titan's mid-range plasma tail (T9, T63, and T75). During each of these flybys, the Cassini Plasma Spectrometer detected Titan's ionospheric ion population twice; i.e., the spacecraft passed through two spatially separated regions where cold ions were detected, with the regions also being dominated by ions of different masses in the case of T9. Whether this filamented tail structure is an omnipresent feature of Titan's plasma interaction or a result of non-stationary upstream conditions during specific flybys is still unclear. To explain these features, we apply the hybrid simulation code AIKEF (kinetic ions and fluid electrons). Our model includes chemical reactions as well as a realistic photoionization model for a sophisticated description of the ionospheric composition of Titan. Our simulations show that the filamentation of Titan's tail is indeed a common feature of the moon's plasma interaction. Light ionospheric species escape along draped magnetic field lines to form a parabolically shaped filament structure, which is mainly seen in planes that contain the upstream magnetospheric magnetic field and the upstream flow direction. In addition, transport of ions of all species from the ramside towards downstream produces a cone structure behind Titan, with a region of decreased density inside and filaments of 1-2 RT (RT=2575 km) thickness and enhanced density at the surface of the cone. Spacecraft trajectories that penetrate these structures allow for the detection of split signatures in the tail. The orientation of the upstream magnetic field and plasma flow as well as local time effects (i.e., Titan's orbital position) influence the location of the filaments in the tail and can also cause asymmetries in their sizes and densities. The detection of the split signatures along a spacecraft trajectory may

  1. Electronic correlation in magnetic contributions to structural energies

    NASA Astrophysics Data System (ADS)

    Haydock, Roger

    For interacting electrons the density of transitions [see http://arxiv.org/abs/1405.2288] replaces the density of states in calculations of structural energies. Extending previous work on paramagnetic metals, this approach is applied to correlation effects on the structural stability of magnetic transition metals. Supported by the H. V. Snyder Gift to the University of Oregon.

  2. ESTIMATION OF ELECTRON AFFINITY BASED ON STRUCTURE ACTIVITY RELATIONSHIPS

    EPA Science Inventory

    Electron affinity for a wide range of organic molecules was calculated from molecular structure using the chemical reactivity models developed in SPARC. hese models are based on fundamental chemical structure theory applied to the prediction of chemical reactivities for organic m...

  3. Electronic properties in a quantum well structure of Weyl semimetal

    NASA Astrophysics Data System (ADS)

    You, Wen-Long; Wang, Xue-Feng; Oleś, Andrzej M.; Zhou, Jiao-Jiao

    2016-04-01

    We investigate the confined states and transport of three-dimensional Weyl electrons around a one-dimensional external rectangular electrostatic potential. The confined states with finite transverse wave vector exist at energies higher than the half well depth or lower than the half barrier height. The rectangular potential appears completely transparent to the normal incident electrons but not otherwise. The tunneling transmission coefficient is sensitive to their incident angle and shows resonant peaks when their energy coincides with the confined spectra. In addition, for the electrons in the conduction (valence) band through a potential barrier (well), the transmission spectrum has a gap of width increasing with the incident angle. Interestingly, the electron linear zero-temperature conductance over the potential can approach zero when the Fermi energy is aligned to the top and bottom energies of the potential, when only electron beams normal to the potential interfaces can pass through. The considered structure can be used to collimate the Weyl electron beams.

  4. Excited states of a hydrated electron and aqueous chloride by computer simulation

    NASA Astrophysics Data System (ADS)

    Borgis, Daniel; Staib, Arnulf

    1994-12-01

    Results of adiabatic molecular dynamics simulations for a hydrated electron and the aqueous chloride anion are reported. A novel technical feature is the efficient representation of solute electronic wavefunctions in terms of floating spherical Gaussian orbitals. The simulations account for the coupling of the excess electron to the solvent electronic polarization in an explicit and self-consistent fashion. The computed electronic ground state absorption spectrum for e(-)/H2O and the charge-transfer-to-solvent spectra for Cl(-)/H2O are analyzed. The energetic aspects of the models and the short time solute electronic dynamics are discussed.

  5. The role of the electron convection term for the parallel electric field and electron acceleration in MHD simulations

    SciTech Connect

    Matsuda, K.; Terada, N.; Katoh, Y.; Misawa, H.

    2011-08-15

    There has been a great concern about the origin of the parallel electric field in the frame of fluid equations in the auroral acceleration region. This paper proposes a new method to simulate magnetohydrodynamic (MHD) equations that include the electron convection term and shows its efficiency with simulation results in one dimension. We apply a third-order semi-discrete central scheme to investigate the characteristics of the electron convection term including its nonlinearity. At a steady state discontinuity, the sum of the ion and electron convection terms balances with the ion pressure gradient. We find that the electron convection term works like the gradient of the negative pressure and reduces the ion sound speed or amplifies the sound mode when parallel current flows. The electron convection term enables us to describe a situation in which a parallel electric field and parallel electron acceleration coexist, which is impossible for ideal or resistive MHD.

  6. Controlling Electronic Structures by Irradiation in Single-walled SiC Nanotubes: A First-Principles Molecular Dynamics Study

    SciTech Connect

    Wang, Zhiguo; Gao, Fei; Li , Jingbo; Zu, Xiaotao T.; Weber, William J.

    2009-02-18

    Using first principles molecular dynamics simulations, the displacement threshold energy and defect configurations are determined in SiC nanotubes. The simulation results reveal that a rich variety of defect structures (vacancies, Stone-Wales defects, and antisite defects) are formed with threshold energies of from 11 to 64 eV. The threshold energy shows an anisotropic behavior and exhibits a dramatic decrease with decreasing tube diameter. The electronic structure can be altered by the defects formed by irradiation, which suggests that the electron irradiation may be a way to use defect engineering to tailor electronic properties of SiC nanotubes.

  7. Engineering the Electronic Band Structure for Multiband Solar Cells

    SciTech Connect

    Lopez, N.; Reichertz, L.A.; Yu, K.M.; Campman, K.; Walukiewicz, W.

    2010-07-12

    Using the unique features of the electronic band structure of GaNxAs1-x alloys, we have designed, fabricated and tested a multiband photovoltaic device. The device demonstrates an optical activity of three energy bands that absorb, and convert into electrical current, the crucial part of the solar spectrum. The performance of the device and measurements of electroluminescence, quantum efficiency and photomodulated reflectivity are analyzed in terms of the Band Anticrossing model of the electronic structure of highly mismatched alloys. The results demonstrate the feasibility of using highly mismatched alloys to engineer the semiconductor energy band structure for specific device applications.

  8. Role of interface band structure on hot electron transport

    NASA Astrophysics Data System (ADS)

    Garramone, John J.

    Knowledge of electron transport through materials and interfaces is fundamentally and technologically important. For example, metal interconnects within integrated circuits suffer increasingly from electromigration and signal delay due to an increase in resistance from grain boundary and sidewall scattering since their dimensions are becoming shorter than the electron mean free path. Additionally, all semiconductor based devices require the transport of electrons through materials and interfaces where scattering and parallel momentum conservation are important. In this thesis, the inelastic and elastic scattering of hot electrons are studied in nanometer thick copper, silver and gold films deposited on silicon substrates. Hot electrons are electron with energy greater than kBT above the Fermi level (EF). This work was performed utilizing ballistic electron emission microscopy (BEEM) which is a three terminal scanning tunneling microscopy (STM) technique that measures the percentage of hot electrons transmitted across a Schottky barrier interface. Hot electron attenuation lengths of the metals were extracted by measuring the BEEM current as a function of metal overlayer thickness for both hot electron and hot hole injection at 80 K and under ultra high vacuum. The inelastic and elastic scattering lengths were extracted by fitting the energetic dependence of the measured attenuation lengths to a Fermi liquid based model. A sharp increase in the attenuation length is observed at low injection energies, just above the Schottky barrier height, only for metals on Si(001) substrates. In contrast, the attenuation length measured on Si(111) substrates shows a sharp decrease. These results indicate that interface band structure and parallel momentum conservation have significant impact upon the transport of hot electrons across non epitaxial metal-semiconductor interfaces. In addition, they help to separate effects upon hot electron transport that are inherent to the metal

  9. Advanced Accelerating Structures and Their Interaction with Electron Beams

    SciTech Connect

    Gai Wei

    2009-01-22

    In this paper, we give a brief description of several advanced accelerating structures, such as dielectric loaded waveguides, photonic band gap, metamaterials and improved iris-loaded cavities. We describe wakefields generated by passing high current electron beams through these structures, and applications of wakefields to advanced accelerator schemes. One of the keys to success for high gradient wakefield acceleration is to develop high current drive beam sources. As an example, the high current RF photo injector at the Argonne Wakefield Accelerator, passed a {approx}80 nC electron beam through a high gradient dielectric loaded structure to achieve a 100 MV/m gradient. We will summarize recent related experiments on beam-structure interactions and also discuss high current electron beam generation and propagation and their applications to wakefield acceleration.

  10. Advanced accelerating structures and their interaction with electron beams.

    SciTech Connect

    Gai, W.; High Energy Physics

    2008-01-01

    In this paper, we give a brief description of several advanced accelerating structures, such as dielectric loaded waveguides, photonic band gap, metamaterials and improved iris-loaded cavities. We describe wakefields generated by passing high current electron beams through these structures, and applications of wakefields to advanced accelerator schemes. One of the keys to success for high gradient wakefield acceleration is to develop high current drive beam sources. As an example, the high current RF photo injector at the Argonne Wakefield Accelerator, passed a {approx}80 nC electron beam through a high gradient dielectric loaded structure to achieve a 100 MV/m gradient. We will summarize recent related experiments on beam-structure interactions and also discuss high current electron beam generation and propagation and their applications to wakefield acceleration.

  11. Goeppert-Mayer Award Recipient: Electron Scattering and Nucleon Structure

    NASA Astrophysics Data System (ADS)

    Beise, Elizabeth

    1998-04-01

    Electron scattering from hydrogen and light nuclear targets has long been recognized as one of the best tools for understanding the electromagnetic structure of protons, neutrons and few-nucleon systems. In the last decade, considerable progress has been made in the field through advances in polarized beams and polarized targets. Improvements in polarized electron sources has made it feasible to also study the structure of the nucleon through parity-violating electron scattering, where the nucleon's neutral weak structure is probed. In this talk, a summary of the present experimental status of the nucleon's electroweak structure will be presented, with an emphasis on recent results from the MIT-Bates and Jefferson Laboratories.

  12. Properties and features of structure formation CuCr-contact alloys in electron beam cladding

    SciTech Connect

    Durakov, Vasiliy G.; Dampilon, Bair V. E-mail: gnusov@rambler.ru; Gnyusov, Sergey F. E-mail: gnusov@rambler.ru

    2014-11-14

    The microstructure and properties of the contact CuCr alloy produced by electron-beam cladding have been investigated. The effect of the electron beam cladding parameters and preheating temperature of the base metal on the structure and the properties of the coatings has been determined. The bimodal structure of the cladding coating has been established. The short circuit currents tests have been carried out according to the Weil-Dobke synthetic circuit simulating procedure developed for vacuum circuit breakers (VCB) test in real electric circuits. Test results have shown that the electron beam cladding (EBC) contact material has better breaking capacity than that of commercially fabricated sintered contact material. The application of the technology of electron beam cladding for production of contact material would significantly improve specific characteristics and reliability of vacuum switching equipment.

  13. Membrane protein structures without crystals, by single particle electron cryomicroscopy

    PubMed Central

    Vinothkumar, Kutti R

    2015-01-01

    It is an exciting period in membrane protein structural biology with a number of medically important protein structures determined at a rapid pace. However, two major hurdles still remain in the structural biology of membrane proteins. One is the inability to obtain large amounts of protein for crystallization and the other is the failure to get well-diffracting crystals. With single particle electron cryomicroscopy, both these problems can be overcome and high-resolution structures of membrane proteins and other labile protein complexes can be obtained with very little protein and without the need for crystals. In this review, I highlight recent advances in electron microscopy, detectors and software, which have allowed determination of medium to high-resolution structures of membrane proteins and complexes that have been difficult to study by other structural biological techniques. PMID:26435463

  14. Chapter 2: Simulations of the Structure of Cellulose

    SciTech Connect

    Matthews, J. F.; Himmel, M. E.; Brady, J. W.

    2010-01-01

    Cellulose is the homopolymer of (1 {yields} 4)-{beta}-D-glucose. The chemical composition of this polymer is simple, but understanding the conformation and packing of cellulose molecules is challenging. This chapter describes the structure of cellulose from the perspective of molecular mechanics simulations, including conformational analysis of cellobiose and simulations of hydrated cellulose I{beta} with CSFF and GLYCAM06, two sets of force field parameters developed specifically for carbohydrates. Many important features observed in these simulations are sensitive to differences in force field parameters, giving rise to dramatically different structures. The structures and properties of non-naturally occurring cellulose allomorphs (II, III, and IV) are also discussed.

  15. Rationalizing the role of structural motif and underlying electronic structure in the finite temperature behavior of atomic clusters

    SciTech Connect

    Susan, Anju; Joshi, Kavita

    2014-04-21

    Melting in finite size systems is an interesting but complex phenomenon. Many factors affect melting and owing to their interdependencies it is a challenging task to rationalize their roles in the phase transition. In this work, we demonstrate how structural motif of the ground state influences melting transition in small clusters. Here, we report a case with clusters of aluminum and gallium having same number of atoms, valence electrons, and similar structural motif of the ground state but drastically different melting temperatures. We have employed Born-Oppenheimer molecular dynamics to simulate the solid-like to liquid-like transition in these clusters. Our simulations have reproduced the experimental trends fairly well. Further, the detailed analysis of isomers has brought out the role of the ground state structure and underlying electronic structure in the finite temperature behavior of these clusters. For both clusters, isomers accessible before cluster melts have striking similarities and does have strong influence of the structural motif of the ground state. Further, the shape of the heat capacity curve is similar in both the cases but the transition is more spread over for Al{sub 36} which is consistent with the observed isomerization pattern. Our simulations also suggest a way to characterize transition region on the basis of accessibility of the ground state at a specific temperature.

  16. The roles of electronic exchange and correlation in charge-transfer- to-solvent dynamics: Many-electron nonadiabatic mixed quantum/classical simulations of photoexcited sodium anions in the condensed phase.

    PubMed

    Glover, William J; Larsen, Ross E; Schwartz, Benjamin J

    2008-10-28

    The charge-transfer-to-solvent (CTTS) reactions of solvated atomic anions serve as ideal models for studying the dynamics of electron transfer: The fact that atomic anions have no internal degrees of freedom provides one of the most direct routes to understanding how the motions of solvent molecules influence charge transfer, and the relative simplicity of atomic electronic structure allows for direct contact between theory and experiment. To date, molecular dynamics simulations of the CTTS process have relied on a single-electron description of the atomic anion-only the electron involved in the charge transfer has been treated quantum mechanically, and the electronic structure of the atomic solute has been treated via pseudopotentials. In this paper, we examine the severity of approximating the electronic structure of CTTS anions with a one-electron model and address the role of electronic exchange and correlation in both CTTS electronic structure and dynamics. To do this, we perform many-electron mixed quantum/classical molecular dynamics simulations of the ground- and excited-state properties of the aqueous sodium anion (sodide). We treat both of the sodide valence electrons quantum mechanically and solve the Schrodinger equation using configuration interaction with singles and doubles (CISD), which provides an exact solution for two electrons. We find that our multielectron simulations give excellent general agreement with experimental results on the CTTS spectroscopy and dynamics of sodide in related solvents. We also compare the results of our multielectron simulations to those from one-electron simulations on the same system [C. J. Smallwood et al., J. Chem. Phys. 119, 11263 (2003)] and find substantial differences in the equilibrium CTTS properties and the nonadiabatic relaxation dynamics of one- and two-electron aqueous sodide. For example, the one-electron model substantially underpredicts the size of sodide, which in turn results in a dramatically

  17. The roles of electronic exchange and correlation in charge-transfer- to-solvent dynamics: Many-electron nonadiabatic mixed quantum/classical simulations of photoexcited sodium anions in the condensed phase

    NASA Astrophysics Data System (ADS)

    Glover, William J.; Larsen, Ross E.; Schwartz, Benjamin J.

    2008-10-01

    The charge-transfer-to-solvent (CTTS) reactions of solvated atomic anions serve as ideal models for studying the dynamics of electron transfer: The fact that atomic anions have no internal degrees of freedom provides one of the most direct routes to understanding how the motions of solvent molecules influence charge transfer, and the relative simplicity of atomic electronic structure allows for direct contact between theory and experiment. To date, molecular dynamics simulations of the CTTS process have relied on a single-electron description of the atomic anion—only the electron involved in the charge transfer has been treated quantum mechanically, and the electronic structure of the atomic solute has been treated via pseudopotentials. In this paper, we examine the severity of approximating the electronic structure of CTTS anions with a one-electron model and address the role of electronic exchange and correlation in both CTTS electronic structure and dynamics. To do this, we perform many-electron mixed quantum/classical molecular dynamics simulations of the ground- and excited-state properties of the aqueous sodium anion (sodide). We treat both of the sodide valence electrons quantum mechanically and solve the Schrödinger equation using configuration interaction with singles and doubles (CISD), which provides an exact solution for two electrons. We find that our multielectron simulations give excellent general agreement with experimental results on the CTTS spectroscopy and dynamics of sodide in related solvents. We also compare the results of our multielectron simulations to those from one-electron simulations on the same system [C. J. Smallwood et al., J. Chem. Phys. 119, 11263 (2003)] and find substantial differences in the equilibrium CTTS properties and the nonadiabatic relaxation dynamics of one- and two-electron aqueous sodide. For example, the one-electron model substantially underpredicts the size of sodide, which in turn results in a dramatically

  18. Parallel adaptive mesh refinement for electronic structure calculations

    SciTech Connect

    Kohn, S.; Weare, J.; Ong, E.; Baden, S.

    1996-12-01

    We have applied structured adaptive mesh refinement techniques to the solution of the LDA equations for electronic structure calculations. Local spatial refinement concentrates memory resources and numerical effort where it is most needed, near the atomic centers and in regions of rapidly varying charge density. The structured grid representation enables us to employ efficient iterative solver techniques such as conjugate gradients with multigrid preconditioning. We have parallelized our solver using an object-oriented adaptive mesh refinement framework.

  19. Electronic Structure and Phase Stability of PdPt Nanoparticles.

    PubMed

    Ishimoto, Takayoshi; Koyama, Michihisa

    2016-03-01

    To understand the origin of the physicochemical nature of bimetallic PdPt nanoparticles, we theoretically investigated the phase stability and electronic structure employing the PdPt nanoparticles models consisting of 711 atoms (ca. 3 nm). For the Pd-Pt core-shell nanoparticle, the PdPt solid-solution phase was found to be a thermodynamically stable phase in the nanoparticle as the result of difference in surface energy of Pd and Pt nanoparticles and configurational entropy effect, while it is well known that the Pd and Pt are the immiscible combination in the bulk phase. The electronic structure of nanoparticles is conducted to find that the electron transfer occurs locally within surface and subsurface layers. In addition, the electron transfer from Pd to Pt at the interfacial layers in core-shell nanoparticles is observed, which leads to unique geometrical and electronic structure changes. Our results show a clue for the tunability of the electronic structure of nanoparticles by controlling the arrangement in the nanoparticles. PMID:26862885

  20. Simulations of nanocrystals under pressure: Combining electronic enthalpy and linear-scaling density-functional theory

    NASA Astrophysics Data System (ADS)

    Corsini, Niccolò R. C.; Greco, Andrea; Hine, Nicholas D. M.; Molteni, Carla; Haynes, Peter D.

    2013-08-01

    We present an implementation in a linear-scaling density-functional theory code of an electronic enthalpy method, which has been found to be natural and efficient for the ab initio calculation of finite systems under hydrostatic pressure. Based on a definition of the system volume as that enclosed within an electronic density isosurface [M. Cococcioni, F. Mauri, G. Ceder, and N. Marzari, Phys. Rev. Lett. 94, 145501 (2005)], 10.1103/PhysRevLett.94.145501, it supports both geometry optimizations and molecular dynamics simulations. We introduce an approach for calibrating the parameters defining the volume in the context of geometry optimizations and discuss their significance. Results in good agreement with simulations using explicit solvents are obtained, validating our approach. Size-dependent pressure-induced structural transformations and variations in the energy gap of hydrogenated silicon nanocrystals are investigated, including one comparable in size to recent experiments. A detailed analysis of the polyamorphic transformations reveals three types of amorphous structures and their persistence on depressurization is assessed.

  1. Simulations of nanocrystals under pressure: combining electronic enthalpy and linear-scaling density-functional theory.

    PubMed

    Corsini, Niccolò R C; Greco, Andrea; Hine, Nicholas D M; Molteni, Carla; Haynes, Peter D

    2013-08-28

    We present an implementation in a linear-scaling density-functional theory code of an electronic enthalpy method, which has been found to be natural and efficient for the ab initio calculation of finite systems under hydrostatic pressure. Based on a definition of the system volume as that enclosed within an electronic density isosurface [M. Cococcioni, F. Mauri, G. Ceder, and N. Marzari, Phys. Rev. Lett. 94, 145501 (2005)], it supports both geometry optimizations and molecular dynamics simulations. We introduce an approach for calibrating the parameters defining the volume in the context of geometry optimizations and discuss their significance. Results in good agreement with simulations using explicit solvents are obtained, validating our approach. Size-dependent pressure-induced structural transformations and variations in the energy gap of hydrogenated silicon nanocrystals are investigated, including one comparable in size to recent experiments. A detailed analysis of the polyamorphic transformations reveals three types of amorphous structures and their persistence on depressurization is assessed. PMID:24006984

  2. Structure of a Bacterial Cell Surface Decaheme Electron Conduit

    SciTech Connect

    Clarke, Thomas A.; Edwards, Marcus; Gates, Andrew J.; Hall, Andrea; White, Gaye; Bradley, Justin; Reardon, Catherine L.; Shi, Liang; Beliaev, Alex S.; Marshall, Matthew J.; Wang, Zheming; Watmough, Nicholas; Fredrickson, Jim K.; Zachara, John M.; Butt, Julea N.; Richardson, David J.

    2011-05-23

    Some bacterial species are able to utilize extracellular mineral forms of iron and manganese as respiratory electron acceptors. In Shewanella oneidensis this involves deca-heme cytochromes that are located on the bacterial cell surface at the termini of trans-outermembrane (OM) electron transfer conduits. The cell surface cytochromes can potentially play multiple roles in mediating electron transfer directly to insoluble electron sinks, catalyzing electron exchange with flavin electron shuttles or participating in extracellular inter-cytochrome electron exchange along ‘nanowire’ appendages. We present a 3.2 Å crystal structure of one of these deca-heme cytochromes, MtrF, that allows the spatial organization of the ten hemes to be visualized for the first time. The hemes are organized across four domains in a unique crossed conformation, in which a staggered 65 Å octa-heme chain transects the length of the protein and is bisected by a planar 45 Å tetra-heme chain that connects two extended Greek key split β-barrel domains. The structure provides molecular insight into how reduction of insoluble substrate (e.g. minerals), soluble substrates (e.g. flavins) and cytochrome redox partners might be possible in tandem at different termini of a trifurcated electron transport chain on the cell surface.

  3. Computer Simulations of Molecular Electronic Devices in Vacuum and in Organic Solvents

    NASA Astrophysics Data System (ADS)

    Wang, Huachuan

    The main aim of this dissertation is to study the structure and dynamics of molecular electronic devices in vacuum and in solvent environment, with special focus on the mechanical properties and cross-section geometries of the break-junction down to the atomic level. The problem statement relies on how to overcome the limitations of observations from experiments, to interpret and reduce the gap between experiential measurements and theoretical studies. In order to reach this goal, a molecular system involving gold nano-electrodes, organic dithiol molecules and a driving-spring model has been built based on the experimental set-up of the break junction (BJ) technique. This technique can be classified as the mechanical controllable break junction (MCBJ) and scanning tunneling / atomic force microscope break junction (STM/AFM-BJ). We then generated self-assembled monolayers and molecular junctions by combining grand-canonical Monte Carlo (GCMC) and molecular dynamics (MD) simulation. These approaches allow us to calibrate the structure and dynamics of molecular junctions under multiple environmental factors simultaneously. In the final stage, conductance calculations are performed using the density functional theory (DFT) in combination with the Green's function techniques. The intermediate molecular junction structures could be used to perform electronic transport calculations to eventually close the force-structure-conductance loop.

  4. Simulation of high-speed (orbital) releases of electron attachment materials in the ionosphere

    NASA Technical Reports Server (NTRS)

    Scales, W. A.; Bernhardt, P. A.

    1991-01-01

    The dynamics of ionospheric plasma irregularities produced by the release of electron attachment materials at orbital velocities across the geomagnetic field is studied. A two-dimensional electrostatic fluid model which includes electron attachment and mutual neutralization chemistry, self-consistent electric fields, and three-species transport is developed. Numerical simulations are performed to study the behavior at early and at late times after the release. At early times, of the order of or less than the attachment material neutral collision time, the negative ion cloud produced by the release may structure owing to the shear in the E x B velocity within the cloud. At high altitudes the cloud may bifurcate and form vortices on the back. At lower altitudes where ion-neutral collisional effects dominate, this structuring is suppressed. At late times, after a plasma depletion has formed due to neutralization chemistry, the cloud structures by the E x B interchange instability. Depending on the release altitude, the depletion structures by the collisional or inertial limit of this instability.

  5. Influence of B, Ga and In impurities in the structure and electronic properties of alumina nanoball

    NASA Astrophysics Data System (ADS)

    Dabbagh, Hossein A.; Zamani, Mehdi; Farrokhpour, Hossein; Namazian, Mansoor; Habibabadi, Hossein Etedali

    2010-01-01

    The structure and electronic properties of Al 20O 30, B 20O 30, Ga 20O 30 and In 20O 30 fullerene shape nanoballs were calculated at B3LYP and HF levels of theory (6-31++G∗∗/LANL2DZ(d)). The effects of B, Ga and In impurities in the shell of alumina nanoball were investigated. These results show that the substitutional doping of Al 20O 30 with B and In atoms lead to split of HOMO, while Ga impurity did not change the electronic structure. The calculated electronic structure and simulated scanning tunneling microscopy (STM) images predicted that B 20O 30 and Al 20O 30 have more propensities to form endohedral complexes; while, Ga 20O 30 and In 20O 30 have more tendencies to construct exohedral complexes.

  6. Semiconducting properties of amorphous GaZnSnO thin film based on combinatorial electronic structures

    SciTech Connect

    Kim, B. K.; Park, J. S.; Kim, D. H.; Chung, K. B.

    2014-05-05

    Semiconducting properties and electronic structures of amorphous GaZnSnO (GZTO) thin films are investigated with respect to metal cationic composition. An increase of the cationic Sn ratio resulted in an increase of the carrier concentration and a decrease of the mobility of the films. Combinatorial analysis revealed that the electrical characteristics of GZTO films are strongly correlated to changes in electronic structure. The increase in carrier concentration is related to the generation of vacancies by the changes of oxygen coordination around the cationic metal and the shallow band edge state below the conduction band. On the other hand, the decrease of mobility can be explained by the deep band edge state, and the difference between the experimental conduction band and simulated conduction band by the combinatorial electronic structure based on the chemical composition.

  7. Structure and electronic properties of (+)-catechin: aqueous solvent effects.

    PubMed

    Bentz, Erika N; Pomilio, Alicia B; Lobayan, Rosana M

    2014-02-01

    We report a study of the structure of (+)-catechin, which belongs to the family of the flavan-3-ols-one of the five most widely distributed phenolic groups. The biological activities and pharmaceutical utility of these compounds are related to antioxidant activity due to their ability to scavenge free radicals. A breakthrough in the study of the conformational space of this compound, so far absent in the literature, is presented herein. A detailed analysis of the electronic distribution, charge delocalization effects, and stereoelectronic effects is presented following application of the theory of atoms in molecules (AIM) and natural bond orbital analysis. The stability order, and the effects of electron delocalization in the structures were analyzed in depth. The molecular electrostatic potential (MEP) was also obtained, assessing changes in the electronic distribution in aqueous solution, the effects of the solvent on the intrinsic electronic properties, and molecular geometry. The effect of the aqueous solvent on MEP was also quantified, and rationalized by charge delocalization mechanisms, relating them to structural changes and topological properties of the electronic charge density. To further analyze the effects of the aqueous solvent, as well as investigating the molecular and structural properties of these compounds in a biological environment, the polarizabilities for all conformers characterized were also calculated. All results were interpreted on the basis of our accumulated knowledge on (4α→6", 2α→O→1")-phenylflavans in previous reports, thus enriching and deepening the analysis of both types of structure. PMID:24526380

  8. Electronic structure of Fe-based amorphous alloys studied using electron-energy-loss spectroscopy

    NASA Astrophysics Data System (ADS)

    Wang, H. J.; Gu, X. J.; Poon, S. J.; Shiflet, G. J.

    2008-01-01

    The local atomic electronic structures of Fe-Mo-C-B metallic glasses are investigated using electron energy-loss spectroscopy (EELS). The fracture behavior of this Fe-based amorphous alloy system undergoes the transition from being ductile to exhibiting brittleness when alloyed with Cr or Er atoms. In addition, the glass-forming ability is also enhanced. This plastic-to-brittle transition is suggested to correlate with the change of local atomic short-range order or bonding configurations. Therefore, the bonding configuration of Fe-Mo-C-B-Er(Cr) amorphous alloys is investigated by studying the electronic structure of Fe and C atoms using electron energy-loss spectroscopy. It is shown that the normalized EELS white line intensities of Fe-L2,3 edges decrease slightly with an increasing amount of Er additions, while no noticeable difference is obtained with Cr additions. As for the C K edge, a prominent change of edge shape is observed for both alloy systems, where the first peak corresponding to a 1s→1π* transition increases with increasing Er and Cr additions. Accordingly, it is concluded that changes in the local atomic and electronic structure occur around Fe and C atoms when Er and Cr are introduced into the alloys. Furthermore, it is pointed out that the formation of Er-C and Cr-C carbide like local order inferred from the observed C K edge spectra can provide a plausible explanation for the plastic-to-brittle transition observed in these Fe-based amorphous alloys. In spite of the complexity of electronic and atomic structure in this multicomponent Fe-based metallic glass system, this study could serve as a starting point for providing a qualitative interpretation between electronic structure and plasticity in the Fe-Mo-C-B amorphous alloy system. Complimentary techniques, such as x-ray diffraction and high-resolution transmission electron microscope are also employed, providing a more complete structural characterization.

  9. Electron cloud buildup and instability: Numerical simulations for the CERN Proton Synchrotron

    NASA Astrophysics Data System (ADS)

    Giovannozzi, M.; Métral, E.; Métral, G.; Rumolo, G.; Zimmermann, F.

    2003-01-01

    Experimental observations on the electron cloud have been collected at the CERN Proton Synchrotron machine throughout the last two years. At the same time, an intense campaign of simulations has been carried out to understand the observed electron cloud buildup and the related instability. In this paper, the results of the numerical simulations are presented and discussed.

  10. Electronic simulation of a barometric pressure sensor for the meteorological monitor assembly

    NASA Technical Reports Server (NTRS)

    Guiar, C. N.; Duff, L. W.

    1982-01-01

    An analysis of the electronic simulation of barometric pressure used to self-test the counter electronics of the digital barometer is presented. The barometer is part of the Meteorological Monitor Assembly that supports navigation in deep space communication. The theory of operation of the digital barometer, the design details, and the verification procedure used with the barometric pressure simulator are presented.

  11. The Electronic Structure of Single-Layer Graphene

    NASA Astrophysics Data System (ADS)

    Siegel, David Alan

    Single-layer graphene has been widely researched in recent years due to its perceived technological applicability and its scientific importance as a unique model system with relativistic Dirac Fermions. Because of its unique geometric and electronic structure, the properties of graphene can be tuned or manipulated in several ways. This tunability is important for technological applications in its own right, and it also allows us to study the fundamental properties of Dirac Fermions, including unique many-body interactions and the nature of the quasiparticles at half-filling. This thesis is a detailed examination of the electronic and structural properties of graphene, studied with angle-resolved photoemission spectroscopy (ARPES) and other surface science techniques like low-energy electron microscopy and diffraction. This thesis is organized as follows. Chapter 1 gives an introduction to the electronic and structural properties of single-layer graphene. It provides a brief historical overview of major theoretical and experimental milestones and sets the stage for the important theoretical and experimental questions that this thesis addresses. Chapters 2 and 3 describe the experimental setup. Chapter 2 discusses the experimental techniques used in this thesis with particular focus on the mechanics of ARPES. Chapter 3 discusses the different graphene growth techniques that were used to create our sample with particular focus on our characterization of epitaxial graphene on SiC(0001). Chapters 4 and 5 form the meat of this thesis: they provide a thorough discussion of the electronic properties of graphene as studied by ARPES. Chapter 4 describes how various perturbations can result in the manipulation of the bare electronic band structure, including the deposition of atomic or molecular species on top of an epitaxial graphene sheet as well as the interactions between graphene and its substrate. Chapter 5 describes the many-body physics in single-layer graphene. It

  12. Nanoscale heat transport via electrons and phonons by molecular dynamics simulations

    NASA Astrophysics Data System (ADS)

    Lin, Keng-Hua

    Nanoscale heat transport has become a crucial research topic due to the growing importance of nanotechnology for manufacturing, energy conversion, medicine and electronics. Thermal transport properties at the nanoscale are distinct from the macroscopic ones since the sizes of nanoscale features, such as free surfaces and interfaces, are comparable to the wavelengths and mean free paths of the heat carriers (electrons and phonons), and lead to changes in thermal transport properties. Therefore, understanding how the nanoscale features and energy exchange between the heat carriers affect thermal transport characteristics are the goals of this research. Molecular dynamics (MD) is applied in this research to understand the details of nanoscale heat transport. The advantage of MD is that the size effect, anharmonicity, atomistic structure, and non-equilibrium behavior of the system can all be captured since the dynamics of atoms are described explicitly in MD. However, MD neglects the thermal role of electrons and therefore it is unable to describe heat transport in metal or metal-semiconductor systems accurately. To address this limitation of MD, we develop a method to simulate electronic heat transport by implementing electronic degrees of freedom to MD. In this research, nanoscale heat transport in semiconductor, metal, and metal-semiconductor systems is studied. Size effects on phonon thermal transport in SiGe superlattice thin films and nanowires are studied by MD. We find that, opposite to the macroscopic trend, superlattice thin films can achieve lower thermal conductivity than nanowires at small scales due to the change of phonon nature caused by adjusting the superlattice periodic length and specimen length. Effects of size and electron-phonon coupling rate on thermal conductivity and thermal interface resistivity in Al and model metal-semiconductor systems are studied by MD with electronic degrees of freedom. The results show that increasing the specimen

  13. Enhancement of electron mobility in asymmetric coupled quantum well structures

    SciTech Connect

    Das, S.; Nayak, R. K.; Sahu, T. Panda, A. K.

    2014-02-21

    We study the low temperature multisubband electron mobility in a structurally asymmetric GaAs/Al{sub x}Ga{sub 1-x}As delta doped double quantum well. We calculate the subband energy levels and wave functions through selfconsistent solution of the coupled Schrodinger equation and Poisson's equation. We consider ionized impurity scattering, interface roughness scattering, and alloy disorder scattering to calculate the electron mobility. The screening of the scattering potentials is obtained by using static dielectric response function formalism within the random phase approximation. We analyze, for the first time, the effect of asymmetric structure parameters on the enhancement of multisubband electron mobility through intersubband interactions. We show that the asymmetric variation of well width, doping concentration, and spacer width considerably influences the interplay of scattering mechanisms on mobility. Our results of asymmetry induced enhancement of electron mobility can be utilized for low temperature device applications.

  14. Electronic structure of the silicon vacancy color center in diamond.

    PubMed

    Hepp, Christian; Müller, Tina; Waselowski, Victor; Becker, Jonas N; Pingault, Benjamin; Sternschulte, Hadwig; Steinmüller-Nethl, Doris; Gali, Adam; Maze, Jeronimo R; Atatüre, Mete; Becher, Christoph

    2014-01-24

    The negatively charged silicon vacancy (SiV) color center in diamond has recently proven its suitability for bright and stable single photon emission. However, its electronic structure so far has remained elusive. We here explore the electronic structure by exposing single SiV defects to a magnetic field where the Zeeman effect lifts the degeneracy of magnetic sublevels. The similar responses of single centers and a SiV ensemble in a low strain reference sample prove our ability to fabricate almost perfect single SiVs, revealing the true nature of the defect's electronic properties. We model the electronic states using a group-theoretical approach yielding a good agreement with the experimental observations. Furthermore, the model correctly predicts polarization measurements on single SiV centers and explains recently discovered spin selective excitation of SiV defects. PMID:24484153

  15. Simulation of Sintering of Layered Structures

    SciTech Connect

    OLEVSKY,EUGENE; TIKARE,VEENA; GARINO,TERRY J.; BRAGINSKY,MICHAEL V.

    2000-11-22

    An integrated approach, combining the continuum theory of sintering and Potts model based mesostructure evolution analysis, is used to solve the problem of bi-layered structure sintering. Two types of bi-layered structures are considered: layers of the same material with different initial porosity, and layers of two different materials. The effective sintering stress for the bi-layer powder sintering is derived, both at the meso- and the macroscopic levels. Macroscopic shape distortions and spatial distributions of porosity are determined as functions of the dimensionless specific time of sintering. The effect of the thickness of the layers on shrinkage, warpage, and pore-grain structure is studied. Ceramic ZnO powders are employed as a model experimental system to assess the model predictions.

  16. Electronic and atomic structure computation of disordered low index surfaces of γ-alumina

    NASA Astrophysics Data System (ADS)

    Dyan, Anthony; Azevedo, Christophe; Cenedese, Pierre; Dubot, Pierre

    2008-04-01

    Electronic and atomic structure of low index polar (0 0 1, 0 1 1, 1 1 1) spinel γ-alumina surfaces have been investigated using a modified large-scale quantum semi-empirical simulations. Atomic structure optimization and electronic structure calculation were done in the direct space on periodic large unit cells in which random distribution of cationic vacancies close to the surface were included. Predicted electronic structures match more accurate ab initio Density Functional Theory (DFT) results on aluminum oxides. We found that the restructured surfaces behave as amorphous-like shapeless planes provided unit cell dimensions are much greater than primitive translations as periodicity constraints are weakened. Aluminum ions vacancies in the surface region are shown to induce a surface atomic disordering even at 0 K, correlated with the appearance of low coordinated ions, as proven experimentally and theoretically with classical Molecular Dynamics (MD) calculation on some aluminum oxide systems. The lowering of the surface charge density is obtained from two distinct mechanisms involving large ion movements. On the oxygen rich plane termination, this results from the formation of O 2δ- entities. On the aluminum rich plane termination, the same effect is related to a loss of co-ordination number together with a reduction of cationic charge. Furthermore, large-scale simulations allow to statistically quantify specific relaxed surface ion densities for which the Local Density of States (LDOS) is evaluated. Their inferred electronic properties are then compared to available probe molecule adsorption experiments investigated by infrared spectroscopy. We show that surface electronic states are not a simple function of ion coordination. Our large-scale quantum semi-empirical calculation fills the gap between atomic structures predicted by classical MD approach with electronic structure results obtained by DFT on small systems.

  17. Progress and new advances in simulating electron microscopy datasets using MULTEM.

    PubMed

    Lobato, I; Van Aert, S; Verbeeck, J

    2016-09-01

    A new version of the open source program MULTEM is presented here. It includes a graphical user interface, tapering truncation of the atomic potential, CPU multithreading functionality, single/double precision calculations, scanning transmission electron microscopy (STEM) simulations using experimental detector sensitivities, imaging STEM (ISTEM) simulations, energy filtered transmission electron microscopy (EFTEM) simulations, STEM electron energy loss spectroscopy (EELS) simulations along with other improvements in the algorithms. We also present a mixed channeling approach for the calculation of inelastic excitations, which allows one to considerably speed up time consuming EFTEM/STEM-EELS calculations. PMID:27323350

  18. Design of Accelerator Online Simulator Server Using Structured Data

    SciTech Connect

    Shen, Guobao; Chu, Chungming; Wu, Juhao; Kraimer, Martin; /Argonne

    2012-07-06

    Model based control plays an important role for a modern accelerator during beam commissioning, beam study, and even daily operation. With a realistic model, beam behaviour can be predicted and therefore effectively controlled. The approach used by most current high level application environments is to use a built-in simulation engine and feed a realistic model into that simulation engine. Instead of this traditional monolithic structure, a new approach using a client-server architecture is under development. An on-line simulator server is accessed via network accessible structured data. With this approach, a user can easily access multiple simulation codes. This paper describes the design, implementation, and current status of PVData, which defines the structured data, and PVAccess, which provides network access to the structured data.

  19. Ab initio study of electron-ion structure factors in binary liquids with different types of chemical bonding

    SciTech Connect

    Klevets, Ivan; Bryk, Taras

    2014-12-07

    Electron-ion structure factors, calculated in ab initio molecular dynamics simulations, are reported for several binary liquids with different kinds of chemical bonding: metallic liquid alloy Bi–Pb, molten salt RbF, and liquid water. We derive analytical expressions for the long-wavelength asymptotes of the partial electron-ion structure factors of binary systems and show that the analytical results are in good agreement with the ab initio simulation data. The long-wavelength behaviour of the total charge structure factors for the three binary liquids is discussed.

  20. Effect of electron beam parameters on simulated CBED patterns from edge-on grain boundaries.

    PubMed

    Bokel, R M; Tichelaar, F D; Schapink, F W

    2000-01-01

    Convergent beam electron diffraction (CBED) at vertical grain boundaries (parallel to the electron beam) can be applied to determine the symmetry of bicrystals. It can also be used to investigate the structure of the boundary region itself when subnanometre probe sizes are employed. In this paper it is shown that (sub)nanometre-probe CBED patterns are largely influenced by the electron-beam geometry. In particular, simulations of coherent CBED patterns based on the multislice algorithm show that the CBED pattern of an edge-on interface depends on the defocus distance between the probe position and the specimen midplane, the probe size and the beam-convergence angle. The pattern symmetry may be lower than the theoretically predicted symmetry in case of large spherical aberration. This effect increases with smaller accelerating voltages. An increase in the beam-convergence angle also increases the possibility of a non-optimum symmetry due to spherical aberration of a coherent probe. Thus, for the determination of an interface structure using subnanometre (coherent) probes, the imaging conditions play an important role. PMID:10620148

  1. Spatially resolved dynamic structure factor of finite systems from molecular dynamics simulations

    SciTech Connect

    Raitza, Thomas; Roepke, Gerd; Reinholz, Heidi; Morozov, Igor

    2011-09-15

    The dynamical response of metallic clusters up to 10{sup 3} atoms is investigated using the restricted molecular dynamics simulations scheme. Exemplarily, a sodium like material is considered. Correlation functions are evaluated to investigate the spatial structure of collective electron excitations and the optical response of laser-excited clusters. In particular, the spectrum of bilocal correlation functions shows resonances representing different modes of collective excitations inside the nano plasma. The spatial structure, the resonance energy, and the width of the eigenmodes have been investigated for various values of electron density, temperature, cluster size, and ionization degree. Comparison with bulk properties is performed and the dispersion relation of collective excitations is discussed.

  2. Electron Crystallography – The Waking Beauty of Structural Biology

    PubMed Central

    Pope, Christopher R; Unger, Vinzenz M

    2012-01-01

    Since its debut in the mid 70ties, electron crystallography has been a valuable alternative in the structure determination of biological macromolecules. Its reliance on single- or double-layered two-dimensionally ordered arrays and the ability to obtain structural information from small and disordered crystals make this approach particularly useful for the study of membrane proteins in a lipid bilayer environment. Despite its unique advantages, technological hurdles have kept electron crystallography from reaching its full potential. Addressing the issues, recent initiatives developed high-throughput pipelines for crystallization and screening. Adding progress in automating data collection, image analysis and phase extension methods, electron crystallography is poised to raise its profile and may lead the way in exploring the structural biology of macromolecular complexes. PMID:22525160

  3. Structural and electronic properties of dense liquid and amorphous nitrogen

    SciTech Connect

    Boates, B; Bonev, S A

    2011-02-11

    We present first-principles calculations of the structural and electronic properties of liquid nitrogen in the pressure-temperature range of 0-200 GPa and 2000-6000 K. The molecular-polymerization and molecular-atomic liquid phase boundaries have been mapped over this region. We find the polymeric liquid to be metallic, similar to what has been reported for the higher-temperature atomic fluid. An explanation of the electronic properties is given based on the structure and bonding character of the transformed liquids. We discuss the structural and bonding differences between the polymeric liquid and insulating solid cubic-gauche nitrogen to explain the differences in their electronic properties. Furthermore, we discuss the mechanism responsible for charge transport in polymeric nitrogen systems to explain the conductivity of the polymeric fluid and the semi-conducting nature of low-temperature amorphous nitrogen.

  4. The electronic structure of diodes probed under bias

    NASA Astrophysics Data System (ADS)

    Glans, Per-Anders; Guo, Jinghua; Park, Jeong; Gabor, Somorjai

    2009-03-01

    Chemists have known for decades that when metal nano-particles are affixed to a catalytically inactive oxide surface, the catalytic turnover rate of the array is more than 10 times that of a metal surface alone. However, the mechanism behind the effect is not clear. To understand the catalytic activity of the interface between the metal nano-structures and the oxide substrate, we have investigated the electronic structure of Pt and Pd doped diodes on a TiO2 substrate. The devices were put under bias during the measurements in an attempt to reproduce the potential differences found over the diode when used as a catalyst. This is challenging for electron based measuring techniques, but using photon-in, photon-out techniques we have successfully probed the electronic structure of Pt and Pd doped diodes under bias. The results from soft x-ray absorption and emission will be presented.

  5. Direct Vlasov simulations of electron-attracting cylindrical Langmuir probes in flowing plasmas

    SciTech Connect

    Sánchez-Arriaga, G.; Pastor-Moreno, D.

    2014-07-15

    Current collection by positively polarized cylindrical Langmuir probes immersed in flowing plasmas is analyzed using a non-stationary direct Vlasov-Poisson code. A detailed description of plasma density spatial structure as a function of the probe-to-plasma relative velocity U is presented. Within the considered parametric domain, the well-known electron density maximum close to the probe is weakly affected by U. However, in the probe wake side, the electron density minimum becomes deeper as U increases and a rarified plasma region appears. Sheath radius is larger at the wake than at the front side. Electron and ion distribution functions show specific features that are the signature of probe motion. In particular, the ion distribution function at the probe front side exhibits a filament with positive radial velocity. It corresponds to a population of rammed ions that were reflected by the electric field close to the positively biased probe. Numerical simulations reveal that two populations of trapped electrons exist: one orbiting around the probe and the other with trajectories confined at the probe front side. The latter helps to neutralize the reflected ions, thus explaining a paradox in past probe theory.

  6. Design and simulation of a novel GaN based resonant tunneling high electron mobility transistor on a silicon substrate

    NASA Astrophysics Data System (ADS)

    Chowdhury, Subhra; Chattaraj, Swarnabha; Biswas, Dhrubes

    2015-04-01

    For the first time, we have introduced a novel GaN based resonant tunneling high electron mobility transistor (RTHEMT) on a silicon substrate. A monolithically integrated GaN based inverted high electron mobility transistor (HEMT) and a resonant tunneling diode (RTD) are designed and simulated using the ATLAS simulator and MATLAB in this study. The 10% Al composition in the barrier layer of the GaN based RTD structure provides a peak-to-valley current ratio of 2.66 which controls the GaN based HEMT performance. Thus the results indicate an improvement in the current-voltage characteristics of the RTHEMT by controlling the gate voltage in this structure. The introduction of silicon as a substrate is a unique step taken by us for this type of RTHEMT structure.

  7. Electronic stopping power calculation method for molecular dynamics simulations using local Firsov and free electron-gas models

    NASA Astrophysics Data System (ADS)

    Peltola, J.; Nordlund, K.; Keinonen, J.

    2006-09-01

    Molecular dynamics simulations have proven to be accurate in predicting depth distributions of low-energy ions implanted in materials. Free parameters adjusted for every ion-target combination are conventionally used to obtain depth profiles in accordance with the experimental ones. We have previously developed a model for predicting depth profiles in crystalline Si without free parameters. The electronic stopping power was calculated using local total electron density. The model underestimated the stopping in the < 1 1 0 > channeling direction. We have now taken a new approach to calculate the electronic stopping power. We use the local valence (3p(2)) electron density to account for the electronic energy loss between collisions and the Firsov model to account for the electronic energy loss during collision. The lowest electron densities are adjusted with a parametrization that is same for all ions in all implanting directions to correct the problems in the < 1 1 0 > channeling direction.

  8. Computer Simulation of Disordered Electron-Phonon Systems.

    NASA Astrophysics Data System (ADS)

    Lei, G.; Kerr, S. N.; Kerr, W. C.

    2002-03-01

    --We have programmed the equations of motion for an electron propagating in a tight-binding band and interacting with Einstein oscillators. Any or all of the electron on-site energies, transfer energies, oscillator frequencies and the electron-phonon coupling strength can be random functions with prescribed distributions. The program is written in C++, to gain flexibility and reusability. We argue that the lattice geometry, the specific equations of motion, the choice of integration algorithm, and the initialization of parameters that are either random or uniform are more easily changed than in a non-object oriented language. We use partial specialization of template classes in order to achieve these purposes(S. Haney & J. Crotinger, Computing in Science & Engineering 1, 66 (1999)). We will present results for the inverse participation ratio and electron wave functions as functions of the electron-phonon coupling strength and the distribution of electron on-site energies.

  9. Heterogeneous electron transfer at nanoscopic electrodes: importance of electronic structures and electric double layers.

    PubMed

    Chen, Shengli; Liu, Yuwen; Chen, Junxiang

    2014-08-01

    Heterogeneous electron-transfer (ET) processes at solid electrodes play key roles in molecular electronics and electrochemical energy conversion and sensing. Electrode nanosization and/or nanostructurization are among the major current strategies for performance promotion in these fields. Besides, nano-sized/structured electrodes offer great opportunities to characterize electrochemical structures and processes with high spatial and temporal resolution. This review presents recent insights into the nanoscopic size and structure effects of electrodes and electrode materials on heterogeneous ET kinetics, by emphasizing the importance of the electric double-layer (EDL) at the electrode/electrolyte interface and the electronic structure of electrode materials. It is shown, by general conceptual analysis and recent example demonstrations of representative electrode systems including electrodes of nanometer sizes and gaps and of nanomaterials such as sp(2) hybridized nanocarbons and semiconductor quantum dots, how the heterogeneous ET kinetics, the electronic structures of electrodes, the EDL structures at the electrode/electrolyte interface and the nanoscopic electrode sizes and structures may be related. PMID:24871071

  10. Theoretical studies of the electronic structure of small metal clusters

    NASA Technical Reports Server (NTRS)

    Jordan, K. D.

    1982-01-01

    Theoretical studies of the electronic structure of metal clusters, in particular clusters of Group IIA and IIB atoms were conducted. Early in the project it became clear that electron correlation involving d orbitals plays a more important role in the binding of these clusters than had been previously anticipated. This necessitated that computer codes for calculating two electron integrals and for constructing the resulting CI Hamiltonions be replaced with newer, more efficient procedures. Program modification, interfacing and testing were performed. Results of both plans are reported.

  11. Electronic structure of spatially aligned graphene nanoribbons on Au(788).

    PubMed

    Linden, S; Zhong, D; Timmer, A; Aghdassi, N; Franke, J H; Zhang, H; Feng, X; Müllen, K; Fuchs, H; Chi, L; Zacharias, H

    2012-05-25

    We report on a bottom-up approach of the selective and precise growth of subnanometer wide straight and chevron-type armchair nanoribbons (GNRs) on a stepped Au(788) surface using different specific molecular precursors. This process creates spatially well-aligned GNRs, as characterized by STM. High-resolution direct and inverse photoemission spectroscopy of occupied and unoccupied states allows the determination of the energetic position and momentum dispersion of electronic states revealing the existence of band gaps of several electron volts for straight 7-armchair, 13-armchair, and chevron-type GNRs in the electronic structure. PMID:23003288

  12. Super instruction architecture of petascale electronic structure software: the story

    NASA Astrophysics Data System (ADS)

    Lotrich, V. F.; Ponton, J. M.; Perera, A. S.; Deumens, E.; Bartlett, R. J.; Sanders, B. A.

    2010-11-01

    Theoretical methods in chemistry lead to algorithms for the computation of electronic energies and other properties of electronic wave functions that require large numbers of floating point operations and involve large data sets. Thus, computational chemists are very interested in using massively parallel computer systems and in particular the new petascale systems. In this paper we discuss a new programming paradigm that was developed at the Quantum Theory Project to construct electronic structure software that can scale to large numbers of cores of the order of 100,000 and beyond to solve problems in materials engineering relevant to the problems facing society today.

  13. Pelegant : a parallel accelerator simulation code for electron generation and tracking.

    SciTech Connect

    Wang, Y.; Borland, M. D.; Accelerator Systems Division

    2006-01-01

    elegant is a general-purpose code for electron accelerator simulation that has a worldwide user base. Recently, many of the time-intensive elements were parallelized using MPI. Development has used modest Linux clusters and the BlueGene/L supercomputer at Argonne National Laboratory. This has provided very good performance for some practical simulations, such as multiparticle tracking with synchrotron radiation and emittance blow-up in the vertical rf kick scheme. The effort began with development of a concept that allowed for gradual parallelization of the code, using the existing beamline-element classification table in elegant. This was crucial as it allowed parallelization without major changes in code structure and without major conflicts with the ongoing evolution of elegant. Because of rounding error and finite machine precision, validating a parallel program against a uniprocessor program with the requirement of bitwise identical results is notoriously difficult. We will report validating simulation results of parallel elegant against those of serial elegant by applying Kahan's algorithm to improve accuracy dramatically for both versions. The quality of random numbers in a parallel implementation is very important for some simulations. Some practical experience with generating parallel random numbers by offsetting the seed of each random sequence according to the processor ID will be reported.

  14. One-dimensional Vlasov simulation of parallel electric fields in two-electron population plasma

    SciTech Connect

    Saharia, K.; Goswami, K. S.

    2007-09-15

    One-dimensional Vlasov simulation in electron current carrying multicomponent plasma seeded with a density depression is presented. Considering two electron populations [one is sufficiently hot ({approx}keV) and the other is cold along with cold background ions], the formation of weak double layers is investigated. Simulation results show that in this numerical setting, formation of such double layers needs the majority of the hot electrons.

  15. Atmospheric icing of structures: Observations and simulations

    NASA Astrophysics Data System (ADS)

    Ágústsson, H.; Elíasson, Á. J.; Thorsteins, E.; Rögnvaldsson, Ó.; Ólafsson, H.

    2012-04-01

    This study compares observed icing in a test span in complex orography at Hallormsstaðaháls (575 m) in East-Iceland with parameterized icing based on an icing model and dynamically downscaled weather at high horizontal resolution. Four icing events have been selected from an extensive dataset of observed atmospheric icing in Iceland. A total of 86 test-spans have been erected since 1972 at 56 locations in complex terrain with more than 1000 icing events documented. The events used here have peak observed ice load between 4 and 36 kg/m. Most of the ice accretion is in-cloud icing but it may partly be mixed with freezing drizzle and wet snow icing. The calculation of atmospheric icing is made in two steps. First the atmospheric data is created by dynamically downscaling the ECMWF-analysis to high resolution using the non-hydrostatic mesoscale Advanced Research WRF-model. The horizontal resolution of 9, 3, 1 and 0.33 km is necessary to allow the atmospheric model to reproduce correctly local weather in the complex terrain of Iceland. Secondly, the Makkonen-model is used to calculate the ice accretion rate on the conductors based on the simulated temperature, wind, cloud and precipitation variables from the atmospheric data. In general, the atmospheric model correctly simulates the atmospheric variables and icing calculations based on the atmospheric variables correctly identify the observed icing events, but underestimate the load due to too slow ice accretion. This is most obvious when the temperature is slightly below 0°C and the observed icing is most intense. The model results improve significantly when additional observations of weather from an upstream weather station are used to nudge the atmospheric model. However, the large variability in the simulated atmospheric variables results in high temporal and spatial variability in the calculated ice accretion. Furthermore, there is high sensitivity of the icing model to the droplet size and the possibility that

  16. [Simulation of an instrumental head for 6 MeV electron beam therapy].

    PubMed

    Albini, E; Belletti, S; Corrado, F; Galelli, M; Mascaro, L

    1990-10-01

    Simulation of a therapy head for 6 MeV electron beams. We present the results of a simulation, performed using a Monte Carlo method, of depth dose curves in water for electron beams of initial kinetic energy of 6.4 MeV, generated by a radiotherapy microtron MM22 Scanditronix. The Fortran code in EGS4: comparison is made between simulated curves, obtained using various approximation criteria, and the experimental one. PMID:2251422

  17. Banded Electron Structure Formation in the Inner Magnetosphere

    NASA Technical Reports Server (NTRS)

    Liemohn, M. W.; Khazanov, G. V.

    1997-01-01

    Banded electron structures in energy-time spectrograms have been observed in the inner magnetosphere concurrent with a sudden relaxation of geomagnetic activity. In this study, the formation of these banded structures is considered with a global, bounce-averaged model of electron transport, and it is concluded that this structure is a natural occurrence when plasma sheet electrons are captured on closed drift paths near the Earth. These bands do not appear unless there is capture of plasma sheet electrons; convection along open drift paths making open pass around the Earth do not have time to develop this feature. The separation of high-energy bands from the injection population due to the preferential advection of the gradient-curvature drift creates spikes in the energy distribution, which overlap to form a series of bands in the energy spectrograms. The lowest band is the bulk of the injected population in the sub-key energy range. Using the Kp history for an observed banded structure event, a cloud of plasma sheet electrons is captured and the development of their distribution function is examined and discussed.

  18. Monte Carlo simulation of electron dynamics in liquid water

    NASA Astrophysics Data System (ADS)

    Huthmacher, Klaus; Herzwurm, André; Gnewuch, Michael; Ritter, Klaus; Rethfeld, Baerbel

    2015-07-01

    We present a stochastic model for the energy loss of low-energy electrons (<100 eV) in water in the liquid phase. More precisely, we treat the electrons as independent particles and are thus able to model the time evolution of the kinetic energy of a single electron as a so-called pure jump process. Free electrons are created due to irradiation of an extreme ultraviolet femtosecond laser pulse. In our model, free electrons may interact with water molecules via elastic scattering and impact ionization. Moreover, we present numerical results for the kinetic energy of electrons during and after laser irradiation. Furthermore, we distinguish between primary and secondary electrons, where the latter are created by impact ionization. The numerical results show that creation of secondary electrons due to impact ionization occurs almost entirely during laser irradiation. After irradiation, only a small amount of the laser pulse energy remains in the electron system, while the majority is stored in holes of water molecules.

  19. Structural and Electronic Properties of a Wide-Gap Quaternary Solid Solution: \\(Zn, Mg\\) \\(S, Se\\)

    NASA Astrophysics Data System (ADS)

    Saitta, A. M.; de Gironcoli, S.; Baroni, S.

    1998-06-01

    The structural properties of the (Zn, Mg) (S, Se) solid solutions are determined by a combination of the computational alchemy and the cluster expansion methods with Monte Carlo simulations. We determine the phase diagram of the alloy and show that the homogeneous phase is characterized by a large amount of short-range order occurring among first-nearest neighbors. Electronic-structure calculations performed using the special quasirandom structure approach indicate that the energy gap of the alloy is rather sensitive to this short-range order.

  20. Computer Simulation of High Resolution Transmission Electron Micrographs: Theory and Analysis.

    NASA Astrophysics Data System (ADS)

    Kilaas, Roar

    Computer simulation of electron micrographs is an invaluable aid in their proper interpretation and in defining optimum conditions for obtaining images experimentally. Since modern instruments are capable of atomic resolution, simulation techniques employing high precision are required. This thesis makes contributions to four specific areas of this field. First, the validity of a new method for simulating high resolution electron microscope images has been critically examined. This method, which has been termed the real space method (RSP) since the entire calculation is performed without any Fourier transforms, offers a considerable reduction in computing time over the conventional multislice approach when identical sampling conditions are employed. However, for the same level of accuracy the real space method requires more sampling points and more computing time than the conventional multislice method. These characteristics are illustrated with calculated results using both methods to identify practical limitations. Second, three different methods for computing scattering amplitudes in High Resolution Transmission Electron Microscopy (HRTEM) have been investigated as to their ability to include upper Laue layer (ULL) interaction. The conventional first order multislice method using fast Fourier transform (FFT) and the second order multislice (SOM) method are shown to yield calculated intensities of first order Laue reflections with the use of slice thicknesses smaller than the crystal periodicity along the incident electron beam direction. It is argued that the calculated intensities of ULL reflections approach the correct values in the limiting case of vanishing slice thickness and electron wavelength. The third method, the improved phasegrating method (IPG) does also in principle include ULL effects, but is severely limited as to choice of slice thickness and sampling interval. A practical way to use slice thicknesses less than the crystal periodicity along the