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Sample records for initio phenomenological simulation

  1. Phonocatalysis. An ab initio simulation experiment

    Directory of Open Access Journals (Sweden)

    Kwangnam Kim

    2016-06-01

    Full Text Available Using simulations, we postulate and show that heterocatalysis on large-bandgap semiconductors can be controlled by substrate phonons, i.e., phonocatalysis. With ab initio calculations, including molecular dynamic simulations, the chemisorbed dissociation of XeF6 on h-BN surface leads to formation of XeF4 and two surface F/h-BN bonds. The reaction pathway and energies are evaluated, and the sorption and reaction emitted/absorbed phonons are identified through spectral analysis of the surface atomic motion. Due to large bandgap, the atomic vibration (phonon energy transfer channels dominate and among them is the match between the F/h-BN covalent bond stretching and the optical phonons. We show that the chemisorbed dissociation (the pathway activation ascent requires absorption of large-energy optical phonons. Then using progressively heavier isotopes of B and N atoms, we show that limiting these high-energy optical phonons inhibits the chemisorbed dissociation, i.e., controllable phonocatalysis.

  2. Ab initio molecular dynamics simulation of laser melting of silicon

    NARCIS (Netherlands)

    Silvestrelli, P.-L.; Alavi, A.; Parrinello, M.; Frenkel, D.

    1996-01-01

    The method of ab initio molecular dynamics, based on finite temperature density functional theory, is used to simulate laser heating of crystal silicon. We have found that a high concentration of excited electrons dramatically weakens the covalent bond. As a result, the system undergoes a melting

  3. Ab initio simulation of dislocation cores in metals

    International Nuclear Information System (INIS)

    Ventelon, L.

    2008-01-01

    In the framework of the multi scale simulation of metals and alloys plasticity, the aim of this study is to develop a methodology of ab initio dislocations study and to apply it to the [111] screw dislocation in the bc iron. (A.L.B.)

  4. Ab initio simulation of amorphous silicon

    International Nuclear Information System (INIS)

    Cooper, N.C.; McKenzie, D.R.; Goringe, C.M.

    1999-01-01

    Full text: A first-principles Car-Parrinello molecular dynamics simulation of amorphous silicon is presented. Density Functional Theory is used to describe the forces between the atoms in a 64 atom supercell which is periodically repeated throughout space in order to generate an infinite network of atoms (a good approximation to a real solid). A quench from the liquid phase is used to achieve a quenched amorphous structure, which is subjected to an annealing cycle to improve its stability. The final, annealed network is in better agreement with experiment than any previous simulation of amorphous silicon. Significantly, the predicted average first-coordination numbers of 3.56 and 3.84 for the quenched and annealed structures from this simulation agree very closely with the experimental values of 3.55 and 3.90 respectively, whereas all previous simulations yielded first coordination numbers greater than 4. This improved agreement in coordination numbers is important because it supports the experimental finding that dangling bonds (which are associated with under-coordinated atoms) are more prevalent than floating bonds (the strained, longer bond of a five coordinate atom) in pure amorphous silicon. Finally, the effect of adding hydrogen to amorphous silicon was investigated by specifically placing hydrogen atoms at the likely defect sites. After a structural relaxation to optimise the positions of these hydrogen atoms, the localised electronic states associated with these defects are absent. Thus hydrogen is responsible for removing these defect states (which are able to trap carriers) from the edge of the band gap of the amorphous silicon. These results confirm the widely held ideas about the effect of hydrogen in producing remarkable improvements in the electronic properties of amorphous silicon

  5. Phenomenological approach to spin fluctuations in itinerant magnets and superconductors from ab initio calculations

    Energy Technology Data Exchange (ETDEWEB)

    Ortenzi, Luciano

    2013-10-17

    In this thesis I study the interplay between magnetism and superconductivity in itinerant magnets and superconductors. I do this by applying a semiphenomenological method to four representative compounds. In particular I use the discrepancies (whenever present) between density functional theory (DFT) calculations and the experiments in order to construct phenomenological models which explain the magnetic, superconducting and optical properties of four representative systems. I focus my attention on the superconducting and normal state properties of the recently discovered APt3P superconductors, on superconducting hole-doped CuBiSO, on the optical properties of LaFePO and finally on the ferromagnetic-paramagnetic transition of Ni3Al under pressure. At the end I present a new method which aims to describe the effect of spin fluctuations in itinerant magnets and superconductors that can be used to monitor the evolution of the electronic structure from non magnetic to magnetic in systems close to a quantum critical point.

  6. An ab initio chemical reaction model for the direct simulation Monte Carlo study of non-equilibrium nitrogen flows.

    Science.gov (United States)

    Mankodi, T K; Bhandarkar, U V; Puranik, B P

    2017-08-28

    A new ab initio based chemical model for a Direct Simulation Monte Carlo (DSMC) study suitable for simulating rarefied flows with a high degree of non-equilibrium is presented. To this end, Collision Induced Dissociation (CID) cross sections for N 2 +N 2 →N 2 +2N are calculated and published using a global complete active space self-consistent field-complete active space second order perturbation theory N 4 potential energy surface and quasi-classical trajectory algorithm for high energy collisions (up to 30 eV). CID cross sections are calculated for only a selected set of ro-vibrational combinations of the two nitrogen molecules, and a fitting scheme based on spectroscopic weights is presented to interpolate the CID cross section for all possible ro-vibrational combinations. The new chemical model is validated by calculating equilibrium reaction rate coefficients that can be compared well with existing shock tube and computational results. High-enthalpy hypersonic nitrogen flows around a cylinder in the transition flow regime are simulated using DSMC to compare the predictions of the current ab initio based chemical model with the prevailing phenomenological model (the total collision energy model). The differences in the predictions are discussed.

  7. Ab Initio Molecular Dynamics Simulations of Furfural at the Liquid-Solid Interface

    OpenAIRE

    Sanwu Wang; Hongli Dang; Wenhua Xue; Darwin Shields; Xin Liu; Friederike C. Jentoft; Daniel E. Resasco

    2013-01-01

    The bonding configuration and the heat of adsorption of a furfural molecule on the Pd(111) surface were determined by ab initio density-functional-theory calculations. The dynamics of pure liquid water, the liquid-solid interface formed by liquid water and the Pd(111) surface, as well as furfural at the water-Pd interface, were investigated by ab initio molecular dynamics simulations at finite temperatures. Calculations and simulations suggest that the bonding configurati...

  8. A Force Balanced Fragmentation Method for ab Initio Molecular Dynamic Simulation of Protein

    Directory of Open Access Journals (Sweden)

    Mingyuan Xu

    2018-05-01

    Full Text Available A force balanced generalized molecular fractionation with conjugate caps (FB-GMFCC method is proposed for ab initio molecular dynamic simulation of proteins. In this approach, the energy of the protein is computed by a linear combination of the QM energies of individual residues and molecular fragments that account for the two-body interaction of hydrogen bond between backbone peptides. The atomic forces on the caped H atoms were corrected to conserve the total force of the protein. Using this approach, ab initio molecular dynamic simulation of an Ace-(ALA9-NME linear peptide showed the conservation of the total energy of the system throughout the simulation. Further a more robust 110 ps ab initio molecular dynamic simulation was performed for a protein with 56 residues and 862 atoms in explicit water. Compared with the classical force field, the ab initio molecular dynamic simulations gave better description of the geometry of peptide bonds. Although further development is still needed, the current approach is highly efficient, trivially parallel, and can be applied to ab initio molecular dynamic simulation study of large proteins.

  9. Ethical reasoning through simulation: a phenomenological analysis of student experience.

    Science.gov (United States)

    Lewis, Gareth; McCullough, Melissa; Maxwell, Alexander P; Gormley, Gerard J

    2016-01-01

    Medical students transitioning into professional practice feel underprepared to deal with the emotional complexities of real-life ethical situations. Simulation-based learning (SBL) may provide a safe environment for students to probe the boundaries of ethical encounters. Published studies of ethics simulation have not generated sufficiently deep accounts of student experience to inform pedagogy. The aim of this study was to understand students' lived experiences as they engaged with the emotional challenges of managing clinical ethical dilemmas within a SBL environment. This qualitative study was underpinned by an interpretivist epistemology. Eight senior medical students participated in an interprofessional ward-based SBL activity incorporating a series of ethically challenging encounters. Each student wore digital video glasses to capture point-of-view (PoV) film footage. Students were interviewed immediately after the simulation and the PoV footage played back to them. Interviews were transcribed verbatim. An interpretative phenomenological approach, using an established template analysis approach, was used to iteratively analyse the data. Four main themes emerged from the analysis: (1) 'Authentic on all levels?', (2)'Letting the emotions flow', (3) 'Ethical alarm bells' and (4) 'Voices of children and ghosts'. Students recognised many explicit ethical dilemmas during the SBL activity but had difficulty navigating more subtle ethical and professional boundaries. In emotionally complex situations, instances of moral compromise were observed (such as telling an untruth). Some participants felt unable to raise concerns or challenge unethical behaviour within the scenarios due to prior negative undergraduate experiences. This study provided deep insights into medical students' immersive and embodied experiences of ethical reasoning during an authentic SBL activity. By layering on the human dimensions of ethical decision-making, students can understand their

  10. Ab initio molecular dynamics simulation of hydrogen fluoride at several thermodynamic states

    DEFF Research Database (Denmark)

    Kreitmeir, M.; Bertagnolli, H.; Mortensen, Jens Jørgen

    2003-01-01

    Liquid hydrogen fluoride is a simple but interesting system for studies of the influence of hydrogen bonds on physical properties. We have performed ab initio molecular dynamics simulations of HF at several thermodynamic states, where we examine the microscopic structure of the liquid as well...

  11. Hexamethylcyclopentadiene: time-resolved photoelectron spectroscopy and ab initio multiple spawning simulations

    DEFF Research Database (Denmark)

    Wolf, T. J. A.; Kuhlman, Thomas Scheby; Schalk, O.

    2014-01-01

    comparing time-resolved photoelectron spectroscopy (TRPES) with ab initio multiple spawning (AIMS) simulations on the MS-MR-CASPT2 level of theory. We disentangle the relationship between two phenomena that dominate the immediate molecular response upon light absorption: a spectrally dependent delay...

  12. Investigation of polarization effects in the gramicidin A channel from ab initio molecular dynamics simulations.

    Science.gov (United States)

    Timko, Jeff; Kuyucak, Serdar

    2012-11-28

    Polarization is an important component of molecular interactions and is expected to play a particularly significant role in inhomogeneous environments such as pores and interfaces. Here we investigate the effects of polarization in the gramicidin A ion channel by performing quantum mechanics/molecular mechanics molecular dynamics (MD) simulations and comparing the results with those obtained from classical MD simulations with non-polarizable force fields. We consider the dipole moments of backbone carbonyl groups and channel water molecules as well as a number of structural quantities of interest. The ab initio results show that the dipole moments of the carbonyl groups and water molecules are highly sensitive to the hydrogen bonds (H-bonds) they participate in. In the absence of a K(+) ion, water molecules in the channel are quite mobile, making the H-bond network highly dynamic. A central K(+) ion acts as an anchor for the channel waters, stabilizing the H-bond network and thereby increasing their average dipole moments. In contrast, the K(+) ion has little effect on the dipole moments of the neighboring carbonyl groups. The weakness of the ion-peptide interactions helps to explain the near diffusion-rate conductance of K(+) ions through the channel. We also address the sampling issue in relatively short ab initio MD simulations. Results obtained from a continuous 20 ps ab initio MD simulation are compared with those generated by sampling ten windows from a much longer classical MD simulation and running each window for 2 ps with ab initio MD. Both methods yield similar results for a number of quantities of interest, indicating that fluctuations are fast enough to justify the short ab initio MD simulations.

  13. Studies of urea geometry by means of ab initio methods and computer simulations of liquids

    OpenAIRE

    Cirino, José Jair Vianna; Bertran, Celso Aparecido

    2002-01-01

    A study was carried out on the urea geometries using ab initio calculation and Monte Carlo computational simulation of liquids. The ab initio calculated results showed that urea has a non-planar conformation in the gas phase in which the hydrogen atoms are out of the plane formed by the heavy atoms. Free energies associated to the rotation of the amino groups of urea in water were obtained using the Monte Carlo method in which the thermodynamic perturbation theory is implemented. The magnitud...

  14. Problems of phenomenological simulation of the Dst variation

    International Nuclear Information System (INIS)

    Gul'el'mi, A.V.

    1988-01-01

    Stochastic generalization of RBM model, describing the D st -variation is suggested. The corresponding Fokker-Planck equation contains a new phenomenological parameter enabling to obtain the interval estimation of D st forecast. The structure of sources and sinks forming the D st -variation is considered from the viewpoint of critical phenomenon theory

  15. Ab initio molecular dynamics simulation of liquid water by quantum Monte Carlo

    International Nuclear Information System (INIS)

    Zen, Andrea; Luo, Ye; Mazzola, Guglielmo; Sorella, Sandro; Guidoni, Leonardo

    2015-01-01

    Although liquid water is ubiquitous in chemical reactions at roots of life and climate on the earth, the prediction of its properties by high-level ab initio molecular dynamics simulations still represents a formidable task for quantum chemistry. In this article, we present a room temperature simulation of liquid water based on the potential energy surface obtained by a many-body wave function through quantum Monte Carlo (QMC) methods. The simulated properties are in good agreement with recent neutron scattering and X-ray experiments, particularly concerning the position of the oxygen-oxygen peak in the radial distribution function, at variance of previous density functional theory attempts. Given the excellent performances of QMC on large scale supercomputers, this work opens new perspectives for predictive and reliable ab initio simulations of complex chemical systems

  16. Specific interactions between DNA and regulatory protein controlled by ligand-binding: Ab initio molecular simulation

    International Nuclear Information System (INIS)

    Matsushita, Y.; Murakawa, T.; Shimamura, K.; Oishi, M.; Ohyama, T.; Kurita, N.

    2015-01-01

    The catabolite activator protein (CAP) is one of the regulatory proteins controlling the transcription mechanism of gene. Biochemical experiments elucidated that the complex of CAP with cyclic AMP (cAMP) is indispensable for controlling the mechanism, while previous molecular simulations for the monomer of CAP+cAMP complex revealed the specific interactions between CAP and cAMP. However, the effect of cAMP-binding to CAP on the specific interactions between CAP and DNA is not elucidated at atomic and electronic levels. We here considered the ternary complex of CAP, cAMP and DNA in solvating water molecules and investigated the specific interactions between them at atomic and electronic levels using ab initio molecular simulations based on classical molecular dynamics and ab initio fragment molecular orbital methods. The results highlight the important amino acid residues of CAP for the interactions between CAP and cAMP and between CAP and DNA

  17. Specific interactions between DNA and regulatory protein controlled by ligand-binding: Ab initio molecular simulation

    Energy Technology Data Exchange (ETDEWEB)

    Matsushita, Y., E-mail: kurita@cs.tut.ac.jp; Murakawa, T., E-mail: kurita@cs.tut.ac.jp; Shimamura, K., E-mail: kurita@cs.tut.ac.jp; Oishi, M., E-mail: kurita@cs.tut.ac.jp; Ohyama, T., E-mail: kurita@cs.tut.ac.jp; Kurita, N., E-mail: kurita@cs.tut.ac.jp [Department of Computer Science and Engineering, Toyohashi University of Technology, Tempaku-cho, Toyohashi, Aichi, 441-8580 (Japan)

    2015-02-27

    The catabolite activator protein (CAP) is one of the regulatory proteins controlling the transcription mechanism of gene. Biochemical experiments elucidated that the complex of CAP with cyclic AMP (cAMP) is indispensable for controlling the mechanism, while previous molecular simulations for the monomer of CAP+cAMP complex revealed the specific interactions between CAP and cAMP. However, the effect of cAMP-binding to CAP on the specific interactions between CAP and DNA is not elucidated at atomic and electronic levels. We here considered the ternary complex of CAP, cAMP and DNA in solvating water molecules and investigated the specific interactions between them at atomic and electronic levels using ab initio molecular simulations based on classical molecular dynamics and ab initio fragment molecular orbital methods. The results highlight the important amino acid residues of CAP for the interactions between CAP and cAMP and between CAP and DNA.

  18. Ab Initio Simulation Beryllium in Solid Molecular Hydrogen: Elastic Constant

    Science.gov (United States)

    Guerrero, Carlo L.; Perlado, Jose M.

    2016-03-01

    In systems of inertial confinement fusion targets Deuterium-Tritium are manufactured with a solid layer, it must have specific properties to increase the efficiency of ignition. Currently there have been some proposals to model the phases of hydrogen isotopes and hence their high pressure, but these works do not allow explaining some of the structures present at the solid phase change effect of increased pressure. By means of simulation with first principles methods and Quantum Molecular Dynamics, we compare the structural difference of solid molecular hydrogen pure and solid molecular hydrogen with beryllium, watching beryllium inclusion in solid hydrogen matrix, we obtain several differences in mechanical properties, in particular elastic constants. For C11 the difference between hydrogen and hydrogen with beryllium is 37.56%. This may produce a non-uniform initial compression and decreased efficiency of ignition.

  19. Thermal transport in nanocrystalline Si and SiGe by ab initio based Monte Carlo simulation.

    Science.gov (United States)

    Yang, Lina; Minnich, Austin J

    2017-03-14

    Nanocrystalline thermoelectric materials based on Si have long been of interest because Si is earth-abundant, inexpensive, and non-toxic. However, a poor understanding of phonon grain boundary scattering and its effect on thermal conductivity has impeded efforts to improve the thermoelectric figure of merit. Here, we report an ab-initio based computational study of thermal transport in nanocrystalline Si-based materials using a variance-reduced Monte Carlo method with the full phonon dispersion and intrinsic lifetimes from first-principles as input. By fitting the transmission profile of grain boundaries, we obtain excellent agreement with experimental thermal conductivity of nanocrystalline Si [Wang et al. Nano Letters 11, 2206 (2011)]. Based on these calculations, we examine phonon transport in nanocrystalline SiGe alloys with ab-initio electron-phonon scattering rates. Our calculations show that low energy phonons still transport substantial amounts of heat in these materials, despite scattering by electron-phonon interactions, due to the high transmission of phonons at grain boundaries, and thus improvements in ZT are still possible by disrupting these modes. This work demonstrates the important insights into phonon transport that can be obtained using ab-initio based Monte Carlo simulations in complex nanostructured materials.

  20. The ab initio simulation of the Earth's core.

    Science.gov (United States)

    Alfè, D; Gillan, M J; Vocadlo, L; Brodholt, J; Price, G D

    2002-06-15

    The Earth has a liquid outer and solid inner core. It is predominantly composed of Fe, alloyed with small amounts of light elements, such as S, O and Si. The detailed chemical and thermal structure of the core is poorly constrained, and it is difficult to perform experiments to establish the properties of core-forming phases at the pressures (ca. 300 GPa) and temperatures (ca. 5000-6000 K) to be found in the core. Here we present some major advances that have been made in using quantum mechanical methods to simulate the high-P/T properties of Fe alloys, which have been made possible by recent developments in high-performance computing. Specifically, we outline how we have calculated the Gibbs free energies of the crystalline and liquid forms of Fe alloys, and so conclude that the inner core of the Earth is composed of hexagonal close packed Fe containing ca. 8.5% S (or Si) and 0.2% O in equilibrium at 5600 K at the boundary between the inner and outer cores with a liquid Fe containing ca. 10% S (or Si) and 8% O.

  1. Acidity of clay edges from ab-initio simulations

    International Nuclear Information System (INIS)

    Tazi, Sami; Salanne, Mathieu; Rotenberg, Benjamin; Turq, Pierre; Sprik, Michiel; Sulpizi, Marialore

    2012-01-01

    Document available in extended abstract form only. One of the most important factor to understand and predict the sorption of cations on clay surfaces is the protonation state of the surface sites, which is difficult to determine experimentally. Indeed, titration provides a global measure only; it does not probe the status of different silanol (Si-OH) and aluminol sites (Al-OH and Al-OH 2 ) present along the edges of clay sheets in the presence of water. A novel method has been recently designed to quantify the acidity of chemical species. This method allows to estimate pKa values from First Principles Molecular Dynamics by thermodynamic integration. We have applied it to the case of pyrophyllite clay edge sites. These calculations will allow us to subsequently perform classical Molecular Dynamic simulations with realistic surface structures (protonated/deprotonated sites) for natural clays in the presence of water. After presenting the method, we show its application to the (010) edge of pyrophyllite. We find that the most acidic group is Si-OH while the least acidic one is Al-OH, which never deprotonates in water because of its high pKa value (22.1). We further provide a microscopic understanding of the solvation structure and reactivity of the edges of neutral clays. In particular we address the tendency to deprotonation of the different reactive groups on the (010) face of pyrophyllite, showing the important role of solvation and its rearrangements after deprotonation. Finally, we compare our results to the one predicted by the empiric method MUSIC and the estimate from deprotonation energies in the vacuum, confirming the important role of solvation in both the protonated and deprotonated states. (authors)

  2. Introducing ab initio based neural networks for transition-rate prediction in kinetic Monte Carlo simulations

    Science.gov (United States)

    Messina, Luca; Castin, Nicolas; Domain, Christophe; Olsson, Pär

    2017-02-01

    The quality of kinetic Monte Carlo (KMC) simulations of microstructure evolution in alloys relies on the parametrization of point-defect migration rates, which are complex functions of the local chemical composition and can be calculated accurately with ab initio methods. However, constructing reliable models that ensure the best possible transfer of physical information from ab initio to KMC is a challenging task. This work presents an innovative approach, where the transition rates are predicted by artificial neural networks trained on a database of 2000 migration barriers, obtained with density functional theory (DFT) in place of interatomic potentials. The method is tested on copper precipitation in thermally aged iron alloys, by means of a hybrid atomistic-object KMC model. For the object part of the model, the stability and mobility properties of copper-vacancy clusters are analyzed by means of independent atomistic KMC simulations, driven by the same neural networks. The cluster diffusion coefficients and mean free paths are found to increase with size, confirming the dominant role of coarsening of medium- and large-sized clusters in the precipitation kinetics. The evolution under thermal aging is in better agreement with experiments with respect to a previous interatomic-potential model, especially concerning the experiment time scales. However, the model underestimates the solubility of copper in iron due to the excessively high solution energy predicted by the chosen DFT method. Nevertheless, this work proves the capability of neural networks to transfer complex ab initio physical properties to higher-scale models, and facilitates the extension to systems with increasing chemical complexity, setting the ground for reliable microstructure evolution simulations in a wide range of alloys and applications.

  3. Electronic transport coefficients from ab initio simulations and application to dense liquid hydrogen

    International Nuclear Information System (INIS)

    Holst, Bastian; French, Martin; Redmer, Ronald

    2011-01-01

    Using Kubo's linear response theory, we derive expressions for the frequency-dependent electrical conductivity (Kubo-Greenwood formula), thermopower, and thermal conductivity in a strongly correlated electron system. These are evaluated within ab initio molecular dynamics simulations in order to study the thermoelectric transport coefficients in dense liquid hydrogen, especially near the nonmetal-to-metal transition region. We also observe significant deviations from the widely used Wiedemann-Franz law, which is strictly valid only for degenerate systems, and give an estimate for its valid scope of application toward lower densities.

  4. The role of Metals in Amyloid Aggregation: A Test Case for ab initio Simulations

    International Nuclear Information System (INIS)

    Minicozzi, V.; Rossi, G. C.; Stellato, F.; Morante, S.

    2007-01-01

    First principle ab initio molecular dynamics simulations of the Car-Parrinello type have proved to be of invaluable help in understanding the microscopic mechanisms of chemical bonding both in solid state physics and in structural biophysics. In this work we present as test cases the study of the Cu coordination mode in two especially important examples: Prion protein and β-amyloids. Using medium size PC-clusters as well as larger parallel platforms, we are able to deal with systems comprising 300 to 500 atoms and 1000 to 1500 electrons for as long as 2-3 ps. We present structural results which confirm indications coming from NMR and XAS data

  5. Ab initio molecular dynamics simulation of aqueous solution of nitric oxide in different formal oxidation states

    Science.gov (United States)

    Venâncio, Mateus F.; Rocha, Willian R.

    2015-10-01

    Ab initio molecular dynamics simulations were used to investigate the early chemical events involved in the dynamics of nitric oxide (NOrad), nitrosonium cation (NO+) and nitroxide anion (NO-) in aqueous solution. The NO+ ion is very reactive in aqueous solution having a lifetime of ∼4 × 10-13 s, which is shorter than the value of 3 × 10-10 s predicted experimentally. The NO+ reacts generating the nitrous acid as an intermediate and the NO2- ion as the final product. The dynamics of NOrad revealed the reversibly formation of a transient anion radical species HONOrad -.

  6. From empirical to ab initio: transferable potentials in the atomistic simulation of amorphous carbons

    International Nuclear Information System (INIS)

    Marks, N.A.; Goringe, C.M.; McKenzie, D.R.; McCulloch, D.G.; Royal Melbourne Institute of Technology University, Melbourne, VIC

    2000-01-01

    Full text: Silicon is often described as the prototype covalent material, and when it comes to developing atomistic models this situation is well described by the sentiment that 'everything works for silicon'. The same cannot be said for carbon though, where the interaction potential has always proved problematical, be it with empirical, tight-binding or ab initio methods. Thus far the most decisive contributions to understanding amorphous carbon networks have come from ab initio simulations using the Car-Parrinello method, where the fully quantum treatment of the valence electrons has provided unexpected insight into the local structure. However such first principles calculations are restricted spatially and temporally to systems with approximately 100 atoms and times of order one picosecond. There is therefore demand for less expensive techniques capable of resolving important questions whose solution can only to found with larger simulations running for longer times. In the case of tetrahedral amorphous carbon, such issues include the release of compressive stress through annealing, the origin of graphitic surface layers and the nature of the film growth process and thermal spike. Against this background tight-binding molecular dynamics has emerged as a popular alternative to first principles methods, and our group has an ongoing program to understand film growth using one of the efficient variants of tight-binding. Another direction of research is a new empirical potential based on the Environment Dependent Interaction Potential (EDIP) recently developed for silicon. The EDIP approach represents a promising direction for empirical potentials through its use of ab initio data to motivate the functional form as well as the more conventional parametrisation. By inverting ab initio cohesive energy curves the authors of EDIP arrived at a pair potential expression which reduces to the well-known Stillinger-Weber form at integer coordination, while providing

  7. Ab initio simulations and neutron scattering studies of structure and dynamics in PdH

    International Nuclear Information System (INIS)

    Totolici, I.E.

    2001-07-01

    The work presented in this PhD thesis is concerned with the interpretation of the neutron scattering measurements from the palladium hydrogen system by means of ab initio electronic structure calculations. The motivation of performing such calculations was due to recent neutron scattering studies on this system that showed a strong directional dependence to the dynamical structure factor together with a complex dependence on energy. Here we attempt to describe the origin of these features by ab initio simulations of the dynamical structure factor. The method assumes an adiabatic separation of the motion of the proton and palladium atoms. The proton wave functions are calculated by a direct solution of the associated single-particle Schroedinger equation using a plane wave basis set method and a mapping of the adiabatic surface. The Fourier components of the adiabatic potential are obtained from LDA pseudopotential calculations. Using Fermi's golden rule within the Born approximation we were then able to calculate the dynamical structure factor, S(Q,ω), for exciting the proton from its ground state to various excited states as a function of the magnitude and direction of the scattering wave vector. The results are in agreement with the inelastic neutron scattering spectra and allow us to identify the origin of previous inexplicable features, in particular the strong directional dependence to the experimental data. The method was extended to investigate the expansion of the equilibrium lattice constant as a function of the H isotope when the zero-point energy of the proton/deuterium is explicitly taken into account in the relaxation process. The results we obtained predicted a bigger lattice constant for the hydride, as expected. Furthermore, other complex ab initio calculations were carried out in order to describe the origin of the large optic dispersion, seen previously in the coherent neutron scattering data. Our calculated dispersion proved to be in good

  8. Decarboxylation of furfural on Pd(111): Ab initio molecular dynamics simulations

    Science.gov (United States)

    Xue, Wenhua; Dang, Hongli; Shields, Darwin; Liu, Yingdi; Jentoft, Friederike; Resasco, Daniel; Wang, Sanwu

    2013-03-01

    Furfural conversion over metal catalysts plays an important role in the studies of biomass-derived feedstocks. We report ab initio molecular dynamics simulations for the decarboxylation process of furfural on the palladium surface at finite temperatures. We observed and analyzed the atomic-scale dynamics of furfural on the Pd(111) surface and the fluctuations of the bondlengths between the atoms in furfural. We found that the dominant bonding structure is the parallel structure in which the furfural plane, while slightly distorted, is parallel to the Pd surface. Analysis of the bondlength fluctuations indicates that the C-H bond is the aldehyde group of a furfural molecule is likely to be broken first, while the C =O bond has a tendency to be isolated as CO. Our results show that the reaction of decarbonylation dominates, consistent with the experimental measurements. Supported by DOE (DE-SC0004600). Simulations and calculations were performed on XSEDE's and NERSC's supercomputers.

  9. Potential Energy and Free Energy Surfaces of the Formic Acid Dimer: Correlared ab initio Calculations and Molecular Dynamics Simulations

    Czech Academy of Sciences Publication Activity Database

    Chocholoušová, Jana; Vacek, Jaroslav; Hobza, Pavel

    2002-01-01

    Roč. 4, - (2002), s. 2119-2122 ISSN 1463-9076 R&D Projects: GA MŠk LN00A032 Institutional research plan: CEZ:AV0Z4040901 Keywords : formic acid dimer * ab initio calculations * molecular dynamics simulations Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.838, year: 2002

  10. Solid-State Polymerization of Acetylene under Pressure: {ital Ab Initio} Simulation

    Energy Technology Data Exchange (ETDEWEB)

    Bernasconi, M.; Parrinello, M. [Max-Planck-Institut fuer Festkoerperforschung, Heisenbergstr.1, D-70569 Stuttgart (Germany); Bernasconi, M. [Istituto Nazionale Fisica della Materia and Dipartimento di Fisica, Universita di Milano, Via Celoria 16, 20133 Milano (Italy); Chiarotti, G.; Focher, P.; Tosatti, E. [Istituto Nazionale Fisica della Materia and International School for Advanced Studies, Via Beirut 4, I-34014 Trieste (Italy); Tosatti, E. [International Centre for Theoretical Physics (ICTP), P.O.Box 586, I-34014 Trieste (Italy)

    1997-03-01

    We have simulated by {ital ab initio} constant pressure molecular dynamics the solid-state polymerization of acetylene recently observed experimentally in the pressure range 3.5{endash}14 GPa. We have found a massive polymerization only at much higher pressure (25 GPa). However, we have also found that a triplet exciton self-trapped on a single, {ital cis}-bent molecule in crystalline acetylene is a very effective polymerization seed at lower pressure ({lt}9GPa), much closer to the experimental threshold. Therefore, we propose that the polymerization observed experimentally is possibly catalyzed by a similar seed. We predict that injection of triplet excitons would greatly enhance the polymerization rate. {copyright} {ital 1997} {ital The American Physical Society}

  11. Quantum mechanical ab initio simulation of the electron screening effect in metal deuteride crystals

    Energy Technology Data Exchange (ETDEWEB)

    Huke, A.; Chun, S.M.; Biller, A.; Heide, P. [Technische Universitaet Berlin, Institut fuer Optik und Atomare Physik, Berlin (Germany); Czerski, K. [Technische Universitaet Berlin, Institut fuer Optik und Atomare Physik, Berlin (Germany); University of Szczecin, Institute of Physics, Szczecin (Poland)

    2008-02-15

    In antecedent experiments the electron screening energies of the d+d reactions in metallic environments have been determined to be enhanced by an order of magnitude in comparison to the case of gaseous deuterium targets. The analytical models describing averaged material properties have not been able to explain the experimental results so far. Therefore, a first effort has been undertaken to simulate the dynamics of reacting deuterons in a metallic lattice by means of an ab initio Hartree-Fock calculation of the total electrostatic force between the lattice and the successively approaching deuterons via path integration. The calculations have been performed for Li and Ta, clearly showing a migration of electrons from host metallic to the deuterium atoms. However, in order to avoid more of the necessary simplifications in the model the utilization of a massive parallel supercomputer would be required. (orig.) 3.

  12. Ab Initio Molecular-Dynamics Simulation of Neuromorphic Computing in Phase-Change Memory Materials.

    Science.gov (United States)

    Skelton, Jonathan M; Loke, Desmond; Lee, Taehoon; Elliott, Stephen R

    2015-07-08

    We present an in silico study of the neuromorphic-computing behavior of the prototypical phase-change material, Ge2Sb2Te5, using ab initio molecular-dynamics simulations. Stepwise changes in structural order in response to temperature pulses of varying length and duration are observed, and a good reproduction of the spike-timing-dependent plasticity observed in nanoelectronic synapses is demonstrated. Short above-melting pulses lead to instantaneous loss of structural and chemical order, followed by delayed partial recovery upon structural relaxation. We also investigate the link between structural order and electrical and optical properties. These results pave the way toward a first-principles understanding of phase-change physics beyond binary switching.

  13. Perspectives on phenomenology and simulation of severe accident in light water reactors

    International Nuclear Information System (INIS)

    Sugimoto, Jun

    2014-01-01

    Severe accident phenomena in light water reactors (LWRs) are generally characterized by their physically and chemically complex processes involved with high temperature core melt, multi-component and multi-phase flows, transport of radioactive materials and sometimes highly non-equilibrium state. Severe accident phenomenology is usually categorized into four phases; (1) fuel degradation, (2) in-vessel phenomena, (3) ex-vessel phenomena and (4) fission product release and transport. Among these, ex-vessel phenomena consist of five subcategories; 1) direct containment heating, 2) fuel coolant interaction (steam explosion), 3) molten core concrete interaction, 4) hydrogen behaviour and control and 5) containment failure/leakage. In the field of simulation of severe accident, severe accident analytical codes have been developed in the United States, EU and Japan, such as MAAP, MELCOR, ASTEC, THALES and SAMPSON. Many different kinds of analytical codes for the specific severe accident phenomena have also been developed worldwide. After the accident at Fukushima Daiichi Nuclear Power Station, review of severe accident research issues has been conducted and several issues are reconsidered, such as effects of BWR core degradation behaviors, sea water injection, pool scrubbing under rapid depressurization, containment failure/leakage and re-criticality. Some new experimental and analytical efforts have been started after the Fukushima accident. The present paper describes the perspectives on phenomenology and simulation of severe accident in LWRs, with the emphasis of insights obtained in the review of Fukushima accident. (author)

  14. A Simplified Ab Initio Cosmic-ray Modulation Model with Simulated Time Dependence and Predictive Capability

    Science.gov (United States)

    Moloto, K. D.; Engelbrecht, N. E.; Burger, R. A.

    2018-06-01

    A simplified ab initio approach is followed to model cosmic-ray proton modulation, using a steady-state three-dimensional stochastic solver of the Parker transport equation that simulates some effects of time dependence. Standard diffusion coefficients based on Quasilinear Theory and Nonlinear Guiding Center Theory are employed. The spatial and temporal dependences of the various turbulence quantities required as inputs for the diffusion, as well as the turbulence-reduced drift coefficients, follow from parametric fits to results from a turbulence transport model as well as from spacecraft observations of these turbulence quantities. Effective values are used for the solar wind speed, magnetic field magnitude, and tilt angle in the modulation model to simulate temporal effects due to changes in the large-scale heliospheric plasma. The unusually high cosmic-ray intensities observed during the 2009 solar minimum follow naturally from the current model for most of the energies considered. This demonstrates that changes in turbulence contribute significantly to the high intensities during that solar minimum. We also discuss and illustrate how this model can be used to predict future cosmic-ray intensities, and comment on the reliability of such predictions.

  15. Light focusing through a multiple scattering medium: ab initio computer simulation

    Science.gov (United States)

    Danko, Oleksandr; Danko, Volodymyr; Kovalenko, Andrey

    2018-01-01

    The present study considers ab initio computer simulation of the light focusing through a complex scattering medium. The focusing is performed by shaping the incident light beam in order to obtain a small focused spot on the opposite side of the scattering layer. MSTM software (Auburn University) is used to simulate the propagation of an arbitrary monochromatic Gaussian beam and obtain 2D distribution of the optical field in the selected plane of the investigated volume. Based on the set of incident and scattered fields, the pair of right and left eigen bases and corresponding singular values were calculated. The pair of right and left eigen modes together with the corresponding singular value constitute the transmittance eigen channel of the disordered media. Thus, the scattering process is described in three steps: 1) initial field decomposition in the right eigen basis; 2) scaling of decomposition coefficients for the corresponding singular values; 3) assembling of the scattered field as the composition of the weighted left eigen modes. Basis fields are represented as a linear combination of the original Gaussian beams and scattered fields. It was demonstrated that 60 independent control channels provide focusing the light into a spot with the minimal radius of approximately 0.4 μm at half maximum. The intensity enhancement in the focal plane was equal to 68 that coincided with theoretical prediction.

  16. Ab initio STM and STS simulations on magnetic and nonmagnetic metallic surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Dick, Alexey

    2008-04-14

    The aim of this work was to provide an in-depth understanding of a new generation of scan- ning tunneling microscopy experiments, performed employing different regimes of the STM: the spectroscopy-mode (the so-called Fourier Transformed STM, FT-STM), and the spin-sensitive mode (the so-called spin-polarized STM, SP-STM). In the present thesis ab initio tools are proposed that are based on DFT calculations to theoretically predict and analyze such types of the STM. The first part of this thesis focusses on the simulation of FT-STM, the mode that allows to probe local dispersion properties of the electrons at the surface. In order to provide the theoretical counterpart of the experimental FT-STM spectra we have introduced a new implicit approach that is derived from Tersoff-Hamann theory of the STM. The importance of an accurate description of surface wavefunctions at 5-15 A above the surface as well as the spurious quantum- size effects have been discussed in detail together with approaches to obtain converged FT-STM images. We applied our method to FT-STM experiments performed on Ag(110) surfaces. In the second part of the thesis we discuss the modeling of the spin-resolved STM, the mode that allows to characterize the magnetic structure of a surface. As a case system we studied here the magnetically-ordered transition-metal nitride surface Mn{sub 3}N{sub 2}(010). Because SP-STM experiments did not allow a conclusive understanding of the surface structure, we have first employed ab initio thermodynamics to figure out the most stable magnetic and atomic configuration of the surface that are consistent with experiments. To simulate SP-STM images on the most stable Mn{sub 3}N{sub 2}(010) surface we have employed the spin-generalized transfer-Hamiltonian formalism, assuming that the tip wavefunctions have dominant radial symmetry (s-like tip). (orig.)

  17. Speed-up of ab initio hybrid Monte Carlo and ab initio path integral hybrid Monte Carlo simulations by using an auxiliary potential energy surface

    International Nuclear Information System (INIS)

    Nakayama, Akira; Taketsugu, Tetsuya; Shiga, Motoyuki

    2009-01-01

    Efficiency of the ab initio hybrid Monte Carlo and ab initio path integral hybrid Monte Carlo methods is enhanced by employing an auxiliary potential energy surface that is used to update the system configuration via molecular dynamics scheme. As a simple illustration of this method, a dual-level approach is introduced where potential energy gradients are evaluated by computationally less expensive ab initio electronic structure methods. (author)

  18. Hydrated Electron Transfer to Nucleobases in Aqueous Solutions Revealed by Ab Initio Molecular Dynamics Simulations.

    Science.gov (United States)

    Zhao, Jing; Wang, Mei; Fu, Aiyun; Yang, Hongfang; Bu, Yuxiang

    2015-08-03

    We present an ab initio molecular dynamics (AIMD) simulation study into the transfer dynamics of an excess electron from its cavity-shaped hydrated electron state to a hydrated nucleobase (NB)-bound state. In contrast to the traditional view that electron localization at NBs (G/A/C/T), which is the first step for electron-induced DNA damage, is related only to dry or prehydrated electrons, and a fully hydrated electron no longer transfers to NBs, our AIMD simulations indicate that a fully hydrated electron can still transfer to NBs. We monitored the transfer dynamics of fully hydrated electrons towards hydrated NBs in aqueous solutions by using AIMD simulations and found that due to solution-structure fluctuation and attraction of NBs, a fully hydrated electron can transfer to a NB gradually over time. Concurrently, the hydrated electron cavity gradually reorganizes, distorts, and even breaks. The transfer could be completed in about 120-200 fs in four aqueous NB solutions, depending on the electron-binding ability of hydrated NBs and the structural fluctuation of the solution. The transferring electron resides in the π*-type lowest unoccupied molecular orbital of the NB, which leads to a hydrated NB anion. Clearly, the observed transfer of hydrated electrons can be attributed to the strong electron-binding ability of hydrated NBs over the hydrated electron cavity, which is the driving force, and the transfer dynamics is structure-fluctuation controlled. This work provides new insights into the evolution dynamics of hydrated electrons and provides some helpful information for understanding the DNA-damage mechanism in solution. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  19. Meteorite Impact-Induced Rapid NH3 Production on Early Earth: Ab Initio Molecular Dynamics Simulation

    Science.gov (United States)

    Shimamura, Kohei; Shimojo, Fuyuki; Nakano, Aiichiro; Tanaka, Shigenori

    2016-12-01

    NH3 is an essential molecule as a nitrogen source for prebiotic amino acid syntheses such as the Strecker reaction. Previous shock experiments demonstrated that meteorite impacts on ancient oceans would have provided a considerable amount of NH3 from atmospheric N2 and oceanic H2O through reduction by meteoritic iron. However, specific production mechanisms remain unclear, and impact velocities employed in the experiments were substantially lower than typical impact velocities of meteorites on the early Earth. Here, to investigate the issues from the atomistic viewpoint, we performed multi-scale shock technique-based ab initio molecular dynamics simulations. The results revealed a rapid production of NH3 within several picoseconds after the shock, indicating that shocks with greater impact velocities would provide further increase in the yield of NH3. Meanwhile, the picosecond-order production makes one expect that the important nitrogen source precursors of amino acids were obtained immediately after the impact. It was also observed that the reduction of N2 proceeded according to an associative mechanism, rather than a dissociative mechanism as in the Haber-Bosch process.

  20. Nonequilibrium Chemical Effects in Single-Molecule SERS Revealed by Ab Initio Molecular Dynamics Simulations

    Energy Technology Data Exchange (ETDEWEB)

    Fischer, Sean A.; Apra, Edoardo; Govind, Niranjan; Hess, Wayne P.; El-Khoury, Patrick Z.

    2017-02-03

    Recent developments in nanophotonics have paved the way for achieving significant advances in the realm of single molecule chemical detection, imaging, and dynamics. In particular, surface-enhanced Raman scattering (SERS) is a powerful analytical technique that is now routinely used to identify the chemical identity of single molecules. Understanding how nanoscale physical and chemical processes affect single molecule SERS spectra and selection rules is a challenging task, and is still actively debated. Herein, we explore underappreciated chemical phenomena in ultrasensitive SERS. We observe a fluctuating excited electronic state manifold, governed by the conformational dynamics of a molecule (4,4’-dimercaptostilbene, DMS) interacting with a metallic cluster (Ag20). This affects our simulated single molecule SERS spectra; the time trajectories of a molecule interacting with its unique local environment dictates the relative intensities of the observable Raman-active vibrational states. Ab initio molecular dynamics of a model Ag20-DMS system are used to illustrate both concepts in light of recent experimental results.

  1. Ab initio molecular dynamics simulations of low energy recoil events in MgO

    International Nuclear Information System (INIS)

    Petersen, B. A.; Liu, B.; Weber, W. J.; Oak Ridge National Laboratory; Zhang, Y.; Oak Ridge National Laboratory

    2017-01-01

    In this paper, low-energy recoil events in MgO are studied using ab initio molecular dynamics simulations to reveal the dynamic displacement processes and final defect configurations. Threshold displacement energies, E_d, are obtained for Mg and O along three low-index crystallographic directions, [100], [110], and [111]. The minimum values for E_d are found along the [110] direction consisting of the same element, either Mg or O atoms. Minimum threshold values of 29.5 eV for Mg and 25.5 eV for O, respectively, are suggested from the calculations. For other directions, the threshold energies are considerably higher, 65.5 and 150.0 eV for O along [111] and [100], and 122.5 eV for Mg along both [111] and [100] directions, respectively. These results show that the recoil events in MgO are partial-charge transfer assisted processes where the charge transfer plays an important role. Finally, there is a similar trend found in other oxide materials, where the threshold displacement energy correlates linearly with the peak partial-charge transfer, suggesting this behavior might be universal in ceramic oxides.

  2. 360⁰ -View of Quantum Theory and Ab Initio Simulation at Extreme Conditions: 2014 Sanibel Symposium

    Energy Technology Data Exchange (ETDEWEB)

    Cheng, Hai-Ping [Univ. of Florida, Gainesville, FL (United States)

    2016-09-02

    The Sanibel Symposium 2014 was held February 16-21, 2014, at the King and Prince, St. Simons Island, GA. It was successful in bringing condensed-matter physicists and quantum chemists together productively to drive the emergence of those specialties. The Symposium had a significant role in preparing a whole generation of quantum theorists. The 54th Sanibel meeting looked to the future in two ways. We had 360⁰-View sessions to honor the exceptional contributions of Rodney Bartlett (70), Bill Butler (70), Yngve Öhrn (80), Fritz Schaefer (70), and Malcolm Stocks (70). The work of these five has greatly impacted several generations of quantum chemists and condensed matter physicists. The “360⁰” is the sum of their ages. More significantly, it symbolizes a panoramic view of critical developments and accomplishments in theoretical and computational chemistry and physics oriented toward the future. Thus, two of the eight 360⁰-View sessions focused specifically on younger scientists. The 360⁰-View program was the major component of the 2014 Sanibel meeting. Another four sessions included a sub-symposium on ab initio Simulations at Extreme Conditions, with focus on getting past the barriers of present-day Born-Oppenheimer molecular dynamics by advances in finite-temperature density functional theory, orbital-free DFT, and new all-numerical approaches.

  3. Resolving the HONO formation mechanism in the ionosphere via ab initio molecular dynamic simulations.

    Science.gov (United States)

    He, Rongxing; Li, Lei; Zhong, Jie; Zhu, Chongqin; Francisco, Joseph S; Zeng, Xiao Cheng

    2016-04-26

    Solar emission produces copious nitrosonium ions (NO(+)) in the D layer of the ionosphere, 60 to 90 km above the Earth's surface. NO(+) is believed to transfer its charge to water clusters in that region, leading to the formation of gaseous nitrous acid (HONO) and protonated water cluster. The dynamics of this reaction at the ionospheric temperature (200-220 K) and the associated mechanistic details are largely unknown. Using ab initio molecular dynamics (AIMD) simulations and transition-state search, key structures of the water hydrates-tetrahydrate NO(+)(H2O)4 and pentahydrate NO(+)(H2O)5-are identified and shown to be responsible for HONO formation in the ionosphere. The critical tetrahydrate NO(+)(H2O)4 exhibits a chain-like structure through which all of the lowest-energy isomers must go. However, most lowest-energy isomers of pentahydrate NO(+)(H2O)5 can be converted to the HONO-containing product, encountering very low barriers, via a chain-like or a three-armed, star-like structure. Although these structures are not the global minima, at 220 K, most lowest-energy NO(+)(H2O)4 and NO(+)(H2O)5 isomers tend to channel through these highly populated isomers toward HONO formation.

  4. Ab initio atomic simulation of hydrogen and iodine effects in zirconium

    International Nuclear Information System (INIS)

    Domain, Ch.

    2002-03-01

    In this work we present ab initio atomic simulations concerning the effects of hydrogen and iodine in hexagonal zirconium. We first studied the point defects in the dilute Zr-H (and to a less extend Zr-H-O) systems and concluded that it is better described within the generalised gradient approximation for the exchange and correlation functional. We calculated the hydrogen thermal diffusion coefficient in solid solution that agree very well with the experimental values. The calculated formation energy of different self-interstitial configuration are rather small (around 3 eV) and close to each other indicating the high complexity of these defects. We studied the core structure of the screw dislocation that has a preferential prismatic spreading. We also calculated the gamma surface for different gliding planes. The influence of hydrogen, that induces a significant reduction of the gamma surfaces excess energies, allows to qualitatively explain experimental results regarding some hydrogen effects on hexagonal zirconium plastic deformation. We also discussed the effect of zirconium hydride stoichiometry on gamma surfaces. The results concerning the iodine and oxygen adsorption on zirconium surfaces, inducing the evaluation of the effective surface energy reduction as a function of the iodine partial pressure allow for a better description of iodine induced stress corrosion cracking of zirconium. (author)

  5. Resolving the Origins of Crystalline Anharmonicity Using Terahertz Time-Domain Spectroscopy and ab Initio Simulations.

    Science.gov (United States)

    Ruggiero, Michael T; Zeitler, J Axel

    2016-11-17

    Anharmonicity has been shown to be an important piece of the fundamental framework that dictates numerous observable phenomena. In particular, anharmonicity is the driving force of vibrational relaxation processes, mechanisms that are integral to the proper function of numerous chemical processes. However, elucidating its origins has proven difficult due to experimental and theoretical challenges, specifically related to separating the anharmonic contributions from other unrelated effects. While no one technique is particularly suited for providing a complete picture of anharmonicity, by combining multiple complementary methods such a characterization can be made. In this study the role of individual atomic interactions on the anharmonic properties of crystalline purine, the building block of many DNA and RNA nucleobases, is studied by experimental terahertz time-domain spectroscopy and first-principles density functional theory (DFT) and ab initio molecular dynamics simulations (AIMD). In particular, the detailed vibrational information provided by the DFT calculations is used to interpret the atomic origins of anharmonic-related effects as determined by the AIMD calculations, which are in good agreement with the experimental data. The results highlight that anharmonicity is especially pronounced in the intermolecular interactions, particularly along the amine hydrogen bond coordinate, and yields valuable insight into what is similarly observed complex biosystems and crystalline solids.

  6. Ab-initio simulations of pressure effects on structural and electronic properties of iron based superconductors

    Energy Technology Data Exchange (ETDEWEB)

    Tomic, Milan

    2013-07-01

    The ab-initio molecular dynamics framework has been the cornerstone of computational solid state physics in the last few decades. Although it is already a mature field it is still rapidly developing to accommodate the growth in solid state research as well as to efficiently utilize the increase in computing power. Starting from the first principles, the ab-initio molecular dynamics provides essential information about structural and electronic properties of matter under various external conditions. In this thesis we use the ab-initio molecular dynamics to study the behavior of BaFe{sub 2}As{sub 2} and CaFe{sub 2}As{sub 2} under the application of external pressure. BaFe{sub 2}As{sub 2} and CaFe{sub 2}As{sub 2} belong to the family of iron based superconductors which are a novel and promising superconducting materials. The application of pressure is one of two key methods by which electronic and structural properties of iron based superconductors can be modified, the other one being doping (or chemical pressure). In particular, it has been noted that pressure conditions have an important effect, but their exact role is not fully understood. To better understand the effect of different pressure conditions we have performed a series of ab-initio simulations of pressure application. In order to apply the pressure with arbitrary stress tensor we have developed a method based on the Fast Inertial Relaxation Engine, whereby the unit cell and the atomic positions are evolved according to the metadynamical equations of motion. We have found that the application of hydrostatic and c axis uniaxial pressure induces a phase transition from the magnetically ordered orthorhombic phase to the non-magnetic collapsed tetragonal phase in both BaFe{sub 2}As{sub 2} and CaFe{sub 2}As{sub 2}. In the case of BaFe{sub 2}As{sub 2}, an intermediate tetragonal non-magnetic tetragonal phase is observed in addition. Application of the uniaxial pressure parallel to the c axis reduces the

  7. Ab-initio simulations of pressure effects on structural and electronic properties of iron based superconductors

    International Nuclear Information System (INIS)

    Tomic, Milan

    2013-01-01

    The ab-initio molecular dynamics framework has been the cornerstone of computational solid state physics in the last few decades. Although it is already a mature field it is still rapidly developing to accommodate the growth in solid state research as well as to efficiently utilize the increase in computing power. Starting from the first principles, the ab-initio molecular dynamics provides essential information about structural and electronic properties of matter under various external conditions. In this thesis we use the ab-initio molecular dynamics to study the behavior of BaFe 2 As 2 and CaFe 2 As 2 under the application of external pressure. BaFe 2 As 2 and CaFe 2 As 2 belong to the family of iron based superconductors which are a novel and promising superconducting materials. The application of pressure is one of two key methods by which electronic and structural properties of iron based superconductors can be modified, the other one being doping (or chemical pressure). In particular, it has been noted that pressure conditions have an important effect, but their exact role is not fully understood. To better understand the effect of different pressure conditions we have performed a series of ab-initio simulations of pressure application. In order to apply the pressure with arbitrary stress tensor we have developed a method based on the Fast Inertial Relaxation Engine, whereby the unit cell and the atomic positions are evolved according to the metadynamical equations of motion. We have found that the application of hydrostatic and c axis uniaxial pressure induces a phase transition from the magnetically ordered orthorhombic phase to the non-magnetic collapsed tetragonal phase in both BaFe 2 As 2 and CaFe 2 As 2 . In the case of BaFe 2 As 2 , an intermediate tetragonal non-magnetic tetragonal phase is observed in addition. Application of the uniaxial pressure parallel to the c axis reduces the critical pressure of the phase transition by an order of magnitude

  8. Lyapunov-based decentralized control of a rougher flotation phenomenological simulator

    International Nuclear Information System (INIS)

    Benaskeur, A.R.; Desbiens, A.

    1999-01-01

    In this paper a new approach to decentralized control of linear two-by-two plants is presented. The novelty lies in the use of a modified control function of Lyapunov and the introduction of an integral action in each manipulated variable, to ensure zero tracking errors. An appropriate choice of the regulated errors, allows the elimination of the cross terms in the obtained backstepping-based multivariable controller. It will be proven that if the H ∞ -norm of the plant interaction quotient is less than one, the centralized controller can be split up into two independent scalar output feedback regulators. Under these conditions, the global stability and zero tracking errors will still be guaranteed. The developed scheme is successfully applied to the control of a rougher flotation phenomenological simulator. (author)

  9. Absolute acidity of clay edge sites from ab-initio simulations

    Science.gov (United States)

    Tazi, Sami; Rotenberg, Benjamin; Salanne, Mathieu; Sprik, Michiel; Sulpizi, Marialore

    2012-10-01

    We provide a microscopic understanding of the solvation structure and reactivity of the edges of neutral clays. In particular we address the tendency to deprotonation of the different reactive groups on the (0 1 0) face of pyrophyllite. Such information cannot be inferred directly from titration experiments, which do not discriminate between different sites and whose interpretation resorts to macroscopic models. The determination of the corresponding pKa then usually relies on bond valence models, sometimes improved by incorporating some structural information from ab-initio simulations. Here we use density functional theory based molecular dynamics simulations, combined with thermodynamic integration, to compute the free energy of the reactions of water with the different surface groups, leading to a deprotonated site and an aqueous hydronium ion. Our approach consistently describes the clay and water sides of the interface and includes naturally electronic polarization effects. It also allows to investigate the structure and solvation of all sites separately. We find that the most acidic group is SiOH, due to its ability to establish strong hydrogen bonds with adsorbed water, as it also happens on the quartz and amorphous silica surfaces. The acidity constant of AlOH2 is only 1 pKa unit larger. Finally, the pKa of AlOH is outside the possible range in water and this site should not deprotonate in aqueous solution. We show that the solvation of surface sites and hence their acidity is strongly affected by the proximity of other sites, in particular for AlOH and AlOH2 which share the same Al. We discuss the implications of our findings on the applicability of bond valence models to predict the acidity of edge sites of clays.

  10. Investigation on electronic and magnetic properties of Mn2NiAl by ab initio calculations and Monte Carlo simulations

    International Nuclear Information System (INIS)

    Masrour, R.; Jabar, A.; Hlil, E.K.; Hamedoun, M.; Benyoussef, A.; Hourmatallah, A.; Rezzouk, A.; Bouslykhane, K.; Benzakour, N.

    2017-01-01

    Self-consistent ab initio calculations, based on Density Functional Theory (DFT) approach and using Full potential Linear Augmented Plane Wave (FLAPW) method, are performed to investigate both electronic and magnetic properties of the Mn 2 NiAl. Magnetic moment considered to lie along (001) axes are computed. Obtained data from ab initio calculations are used as input for Monte Carlo simulations to compute other magnetic parameters. Also, the magnetic properties of Mn 2 NiAl are studied using the Monte Carlo simulations. The variation of magnetization and magnetic susceptibility with the reduced temperature of Mn 2 NiAl are investigated. The transition temperature of this system is deduced for different values exchange interaction and crystal field. The thermal total magnetization has been obtained, and the magnetic hysteresis cycle is established. The total magnetic moment is superior to those obtained by the other method and is mainly determined by the antiparallel aligned Mn I , Mn II and Ni spin moments. The superparamagnetic phase is found at the neighborhood of transition temperature. - Highlights: • Ab initio calculations are used to study magnetic and electronic properties of Mn 2 NiX. • The transition temperature of Mn 2 NiX is established. • The magnetic hysteresis cycle of M n2 NiX (X = Al, Ga, In, Sn) is deduced. • The magnetic coercive field of Mn 2 NiX (X = Al, Ga, In, Sn) is given.

  11. Studies Of Urea Geometry By Means Of Ab Initio Methods And Computer Simulations Of Liquids [estudo Da Geometria Da Uréia Por Métodos Ab Initio E Simulaição Computacional De Líquidos

    OpenAIRE

    Cirino J.J.V.; Bertran C.A.

    2002-01-01

    A study was carried out on the urea geometries using ab initio calculation and Monte Carlo computational simulation of liquids. The ab initio calculated results showed that urea has a non-planar conformation in the gas phase in which the hydrogen atoms are out of the plane formed by the heavy atoms. Free energies associated to the rotation of the amino groups of urea in water were obtained using the Monte Carlo method in which the thermodynamic perturbation theory is implemented. The magnitud...

  12. Computationally efficient and quantitatively accurate multiscale simulation of solid-solution strengthening by ab initio calculation

    Czech Academy of Sciences Publication Activity Database

    Ma, D.; Friák, Martin; von Pezold, J.; Raabe, D.; Neugebauer, J.

    2015-01-01

    Roč. 85, FEB (2015), s. 53-66 ISSN 1359-6454 Institutional support: RVO:68081723 Keywords : Solid-solution strengthening * DFT * Peierls–Nabarro model * Ab initio * Al alloys Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 5.058, year: 2015

  13. Conformational Sampling by Ab Initio Molecular Dynamics Simulations Improves NMR Chemical Shift Predictions

    Czech Academy of Sciences Publication Activity Database

    Dračínský, Martin; Möller, H. M.; Exner, T. E.

    2013-01-01

    Roč. 9, č. 8 (2013), s. 3806-3815 ISSN 1549-9618 R&D Projects: GA ČR GA13-24880S Institutional support: RVO:61388963 Keywords : ab initio molecular dynamics * NMR spectroscopy * DFT calculations * hydration Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 5.310, year: 2013

  14. Investigation of the Hydroxylation Mechanism of Noncoupled Copper Oxygenases by Ab Initio Molecular Dynamics Simulations

    Czech Academy of Sciences Publication Activity Database

    Meliá, C.; Ferrer, S.; Řezáč, Jan; Parisel, O.; Reinaud, O.; Moliner, V.; de la Lande, A.

    2013-01-01

    Roč. 19, č. 51 (2013), s. 17328-17337 ISSN 0947-6539 Institutional support: RVO:61388963 Keywords : ab initio calculations * copper * electron transfer * enzymes * molecular dynamics * reaction mechanisms Subject RIV: CC - Organic Chemistry Impact factor: 5.696, year: 2013

  15. Orbital free ab initio molecular dynamics simulation study of some static and dynamic properties of liquid noble metals

    Directory of Open Access Journals (Sweden)

    G.M. Bhuiyan

    2012-10-01

    Full Text Available Several static and dynamic properties of liquid Cu, Ag and Au at thermodynamic states near their respective melting points, have been evaluated by means of the orbital free ab-initio molecular dynamics simulation method. The calculated static structure shows good agreement with the available X-ray and neutron diffraction data. As for the dynamic properties, the calculated dynamic structure factors point to the existence of collective density excitations along with a positive dispersion for l-Cu and l-Ag. Several transport coefficients have been obtained which show a reasonable agreement with the available experimental data.

  16. Simulations of the dissociation of small helium clusters with ab initio molecular dynamics in electronically excited states

    International Nuclear Information System (INIS)

    Closser, Kristina D.; Head-Gordon, Martin; Gessner, Oliver

    2014-01-01

    The dynamics resulting from electronic excitations of helium clusters were explored using ab initio molecular dynamics. The simulations were performed with configuration interaction singles and adiabatic classical dynamics coupled to a state-following algorithm. 100 different configurations of He 7 were excited into the 2s and 2p manifold for a total of 2800 trajectories. While the most common outcome (90%) was complete fragmentation to 6 ground state atoms and 1 excited state atom, 3% of trajectories yielded bound, He 2 * , and <0.5% yielded an excited helium trimer. The nature of the dynamics, kinetic energy release, and connections to experiments are discussed

  17. Light Condensation and Localization in Disordered Photonic Media: Theory and Large Scale ab initio Simulations

    KAUST Repository

    Toth, Laszlo Daniel

    2013-05-07

    Disordered photonics is the study of light in random media. In a disordered photonic medium, multiple scattering of light and coherence, together with the fundamental principle of reciprocity, produce a wide range of interesting phenomena, such as enhanced backscattering and Anderson localization of light. They are also responsible for the existence of modes in these random systems. It is known that analogous processes to Bose-Einstein condensation can occur in classical wave systems, too. Classical condensation has been studied in several contexts in photonics: pulse formation in lasers, mode-locking theory and coherent emission of disordered lasers. All these systems have the common theme of possessing a large ensemble of waves or modes, together with nonlinearity, dispersion or gain. In this work, we study light condensation and its connection with light localization in a disordered, passive dielectric medium. We develop a theory for the modes inside the disordered resonator, which combines the Feshbach projection technique with spin-glass theory and statistical physics. In particular, starting from the Maxwell’s equations, we map the system to a spherical p-spin model with p = 2. The spins are replaced by modes and the temperature is related to the fluctuations in the environment. We study the equilibrium thermodynamics of the system in a general framework and show that two distinct phases exist: a paramagnetic phase, where all the modes are randomly oscillating and a condensed phase, where the energy condensates on a single mode. The thermodynamic quantities can be explicitly interpreted and can also be computed from the disorder-averaged time domain correlation function. We launch an ab initio simulation campaign using our own code and the Shaheen supercomputer to test the theoretical predictions. We construct photonic samples of varying disorder and find computationally relevant ways to obtain the thermodynamic quantities. We observe the phase transition

  18. Ab initio molecular dynamics simulations for the role of hydrogen in catalytic reactions of furfural on Pd(111)

    Science.gov (United States)

    Xue, Wenhua; Dang, Hongli; Liu, Yingdi; Jentoft, Friederike; Resasco, Daniel; Wang, Sanwu

    2014-03-01

    In the study of catalytic reactions of biomass, furfural conversion over metal catalysts with the presence of hydrogen has attracted wide attention. We report ab initio molecular dynamics simulations for furfural and hydrogen on the Pd(111) surface at finite temperatures. The simulations demonstrate that the presence of hydrogen is important in promoting furfural conversion. In particular, hydrogen molecules dissociate rapidly on the Pd(111) surface. As a result of such dissociation, atomic hydrogen participates in the reactions with furfural. The simulations also provide detailed information about the possible reactions of hydrogen with furfural. Supported by DOE (DE-SC0004600). This research used the supercomputer resources of the XSEDE, the NERSC Center, and the Tandy Supercomputing Center.

  19. Ab initio van der waals interactions in simulations of water alter structure from mainly tetrahedral to high-density-like

    DEFF Research Database (Denmark)

    Møgelhøj, Andreas; Kelkkanen, Kari André; Wikfeldt, K Thor

    2011-01-01

    The structure of liquid water at ambient conditions is studied in ab initio molecular dynamics simulations in the NVE ensemble using van der Waals (vdW) density-functional theory, i.e., using the new exchange-correlation functionals optPBE-vdW and vdW-DF2, where the latter has softer nonlocal...... protocol could cause the deviation. An O-O PCF consisting of a linear combination of 70% from vdW-DF2 and 30% from low-density liquid water, as extrapolated from experiments, reproduces near-quantitatively the experimental O-O PCF for ambient water. This suggests the possibility that the new functionals...... shows some resemblance with experiment for high-density water ( Soper , A. K. and Ricci , M. A. Phys. Rev. Lett. 2000 , 84 , 2881 ), but not directly with experiment for ambient water. Considering the accuracy of the new functionals for interaction energies, we investigate whether the simulation...

  20. On a fast numerical tool for nuclear accidental dynamic phenomenology and application to the real time simulation of Lady Godiva

    International Nuclear Information System (INIS)

    Bindel, Laurent; Gamess, Andre; Jasserand, Frederic; Laporte, Sebastien

    2003-01-01

    This paper present a modern numerical method, implemented in a TUI-code named MacDSP, for solving any set of differential equations and in particular phenomenological accidental dynamic calculations. The speed efficiency of such an approach, thanks to the use of the hybrid-level power offered by C++ and an ad-hoc design, make it possible to construct the first kid of a family of real time simulator employing the video games technology DirectX TM : Lady Godiva Real Time Simulator. (author)

  1. Fuel solution criticality accident studies with the SILENE reactor: phenomenology, consequences and simulated intervention

    International Nuclear Information System (INIS)

    Barbry, F.

    1984-01-01

    After defining the content and the objectives of criticality accident studies, the SILENE reactor, a means of studying fuel solution criticality accidents, is presented. Information obtained from the CRAC and SILENE experimental programs are then presented; they concern power excursion phenomenology, radiological consequences, and finally guide-lines for current and future programs

  2. High pressure elastic properties of minerals from ab initio simulations: The case of pyrope, grossular and andradite silicate garnets

    Energy Technology Data Exchange (ETDEWEB)

    Erba, A., E-mail: alessandro.erba@unito.it; Mahmoud, A.; Dovesi, R. [Dipartimento di Chimica and Centre of Excellence NIS (Nanostructured Interfaces and Surfaces), Università di Torino, via Giuria 5, IT-10125 Torino (Italy); Belmonte, D. [DISTAV, Università di Genova, Corso Europa 26, 16132 Genoa (Italy)

    2014-03-28

    A computational strategy is devised for the accurate ab initio simulation of elastic properties of crystalline materials under pressure. The proposed scheme, based on the evaluation of the analytical stress tensor and on the automated computation of pressure-dependent elastic stiffness constants, is implemented in the CRYSTAL solid state quantum-chemical program. Elastic constants and related properties (bulk, shear and Young moduli, directional seismic wave velocities, elastic anisotropy index, Poisson's ratio, etc.) can be computed for crystals of any space group of symmetry. We apply such a technique to the study of high-pressure elastic properties of three silicate garnet end-members (namely, pyrope, grossular, and andradite) which are of great geophysical interest, being among the most important rock-forming minerals. The reliability of this theoretical approach is proved by comparing with available experimental measurements. The description of high-pressure properties provided by several equations of state is also critically discussed.

  3. High pressure elastic properties of minerals from ab initio simulations: The case of pyrope, grossular and andradite silicate garnets

    International Nuclear Information System (INIS)

    Erba, A.; Mahmoud, A.; Dovesi, R.; Belmonte, D.

    2014-01-01

    A computational strategy is devised for the accurate ab initio simulation of elastic properties of crystalline materials under pressure. The proposed scheme, based on the evaluation of the analytical stress tensor and on the automated computation of pressure-dependent elastic stiffness constants, is implemented in the CRYSTAL solid state quantum-chemical program. Elastic constants and related properties (bulk, shear and Young moduli, directional seismic wave velocities, elastic anisotropy index, Poisson's ratio, etc.) can be computed for crystals of any space group of symmetry. We apply such a technique to the study of high-pressure elastic properties of three silicate garnet end-members (namely, pyrope, grossular, and andradite) which are of great geophysical interest, being among the most important rock-forming minerals. The reliability of this theoretical approach is proved by comparing with available experimental measurements. The description of high-pressure properties provided by several equations of state is also critically discussed

  4. FANSY 1.0: a phenomenological model for simulation of coplanar particle generation in superhigh-energy hadron interactions

    International Nuclear Information System (INIS)

    Mukhamedshin, Rauf

    2009-01-01

    Simulations show that a phenomenon of coplanarity of most energetic subcores of γ-ray-hadron families found in mountain-based and stratospheric X-ray-emulsion chamber experiments requires to introduce a coplanar particle generation with large transverse momenta in hadron interactions at superhigh energies. Some physical mechanisms are considered. A phenomenological model, which makes it possible to simulate the coplanar particle generation, is presented. Different versions of this model are considered, their features are described and compared with those of models applied by the CORSIKA package. Cosmic-ray experimental data and simulated results are compared. Conclusion on features of hadron interactions at superhigh energies and some predictions with respect to LHC experiments are made. (orig.) 3

  5. Identification of nickel-vacancy defects by combining experimental and ab initio simulated photocurrent spectra

    Science.gov (United States)

    Londero, E.; Bourgeois, E.; Nesladek, M.; Gali, A.

    2018-06-01

    There is a continuous search for solid state spin qubits operating at room temperature with excitation in the infrared communication bandwidth. Recently, we have introduced the photoelectric detection of magnetic resonance (PDMR) to read the electron spin state of nitrogen-vacancy (NV) centers in diamond, a technique which is promising for applications in quantum information technology. By measuring the photoionization spectra on a diamond crystal, we found two ionization thresholds of unknown origin. On the same sample we also observed absorption and photoluminescence signatures that were identified in the literature as Ni-associated defects. We performed ab initio calculations of the photoionization cross section of the nickel split-vacancy complex (NiV) and N-related defects in their relevant charge states and fitted the concentration of these defects to the measured photocurrent spectrum, which led to a surprising match between experimental and calculated spectra. This study enabled us to identify the two unknown ionization thresholds with the two acceptor levels of NiV. Because the excitation of NiV is in the infrared, the photocurrent detected from the paramagnetic NiV color centers is a promising way towards the design of electrically readout qubits.

  6. Understanding phenomenology.

    LENUS (Irish Health Repository)

    Flood, Anne

    2012-01-31

    Phenomenology is a philosophic attitude and research approach. Its primary position is that the most basic human truths are accessible only through inner subjectivity, and that the person is integral to the environment. This paper discusses the theoretical perspectives related to phenomenology, and includes a discussion of the methods adopted in phenomenological research.

  7. Ab initio molecular dynamics simulation of interstitial diffusion in Ni–Cr alloys and implications for radiation induced segregation

    Energy Technology Data Exchange (ETDEWEB)

    Barnard, L., E-mail: lmbarnard@wisc.edu; Morgan, D., E-mail: ddmorgan@wisc.edu

    2014-06-01

    In this study, ab initio molecular dynamics, implemented via density functional theory, is used to simulate self-interstitial diffusion in pure Ni and in the Ni-18 at.% Cr model alloy. Interstitial tracer diffusivities are measured from simulation results for pure Ni and for both Ni and Cr in the Ni–18Cr alloy. An Arrhenius function fit to these tracer diffusivities is then used in a rate theory model for radiation induced segregation, along with the experimentally measured vacancy diffusivities. It is predicted that interstitial diffusion has a tendency to cause Cr enrichment near grain boundaries, partially counterbalancing the tendency for vacancy diffusion to cause Cr depletion. This results in more mild Cr depletion than would result if only the vacancy diffusion were accounted for, in better agreement with experiment. This physical description of RIS in Ni–Cr alloys, which invokes the effects of both vacancy and interstitial diffusion, is distinct from the conventional description which accounts only for the effect of vacancy diffusion.

  8. Ab initio molecular dynamics simulation of interstitial diffusion in Ni–Cr alloys and implications for radiation induced segregation

    International Nuclear Information System (INIS)

    Barnard, L.; Morgan, D.

    2014-01-01

    In this study, ab initio molecular dynamics, implemented via density functional theory, is used to simulate self-interstitial diffusion in pure Ni and in the Ni-18 at.% Cr model alloy. Interstitial tracer diffusivities are measured from simulation results for pure Ni and for both Ni and Cr in the Ni–18Cr alloy. An Arrhenius function fit to these tracer diffusivities is then used in a rate theory model for radiation induced segregation, along with the experimentally measured vacancy diffusivities. It is predicted that interstitial diffusion has a tendency to cause Cr enrichment near grain boundaries, partially counterbalancing the tendency for vacancy diffusion to cause Cr depletion. This results in more mild Cr depletion than would result if only the vacancy diffusion were accounted for, in better agreement with experiment. This physical description of RIS in Ni–Cr alloys, which invokes the effects of both vacancy and interstitial diffusion, is distinct from the conventional description which accounts only for the effect of vacancy diffusion

  9. Simulating the universe(s) II: phenomenology of cosmic bubble collisions in full general relativity

    Energy Technology Data Exchange (ETDEWEB)

    Wainwright, Carroll L.; Aguirre, Anthony [SCIPP and Department of Physics, University of California, 1156 High St., Santa Cruz, CA, 95064 (United States); Johnson, Matthew C. [Department of Physics and Astronomy, York University, 4700 Keele St., Toronto, On, M3J 1P3 Canada (Canada); Peiris, Hiranya V., E-mail: cwainwri@ucsc.edu, E-mail: mjohnson@perimeterinstitute.ca, E-mail: aguirre@scipp.ucsc.edu, E-mail: h.peiris@ucl.ac.uk [Department of Physics and Astronomy, University College London, Gower St., London, WC1E 6BT U.K. (United Kingdom)

    2014-10-01

    Observing the relics of collisions between bubble universes would provide direct evidence for the existence of an eternally inflating Multiverse; the non-observation of such events can also provide important constraints on inflationary physics. Realizing these prospects requires quantitative predictions for observables from the properties of the possible scalar field Lagrangians underlying eternal inflation. Building on previous work, we establish this connection in detail. We perform a fully relativistic numerical study of the phenomenology of bubble collisions in models with a single scalar field, computing the comoving curvature perturbation produced in a wide variety of models. We also construct a set of analytic predictions, allowing us to identify the phenomenologically relevant properties of the scalar field Lagrangian. The agreement between the analytic predictions and numerics in the relevant regions is excellent, and allows us to generalize our results beyond the models we adopt for the numerical studies. Specifically, the signature is completely determined by the spatial profile of the colliding bubble just before the collision, and the de Sitter invariant distance between the bubble centers. The analytic and numerical results support a power-law fit with an index 1< κ ∼< 2. For collisions between identical bubbles, we establish a lower-bound on the observed amplitude of collisions that is set by the present energy density in curvature.

  10. SPASER as a complex system: femtosecond dynamics traced by ab-initio simulations

    KAUST Repository

    Gongora, J. S. Totero; Miroshnichenko, Andrey E.; Kivshar, Yuri S.; Fratalocchi, Andrea

    2016-01-01

    Integrating coherent light sources at the nanoscale with spasers is one of the most promising applications of plasmonics. A spaser is a nano-plasmonic counterpart of a laser, with photons replaced by surface plasmon polaritons and the resonant cavity replaced by a nanoparticle supporting localized plasmonic modes. Despite the large body of experimental and theoretical studies, the understanding of the fundamental properties of the spaser emission is still challenging. In this work, we investigated the ultrafast dynamics of the emission from a core-shell spaser by developing a rigorous first-principle numerical model. Our results show that the spaser is a highly nonlinear system with many interacting degrees of freedom, whose emission sustain a rich manifold of different spatial phases. In the regime of strong interaction we observed that the spaser emission manifests an irreversible ergodic evolution, where energy is equally shared among all the available degrees of freedom. Under this condition, the spaser generates ultrafast vortex lasing modes that are spinning on the femtosecond scale, acquiring the character of a nanoparticle with an effective spin. Interestingly, the spin orientation is defined by spontaneous symmetry breaking induced by quantum noise, which is a fundamental component of our ab-initio model. This opens up interesting possibilities of achieving unidirectional emission from a perfectly spherical nanoparticle, stimulating a broad range of applications for nano-plasmonic lasers as unidirectional couplers, random information sources and novel form of photonics neural-networks. © (2016) COPYRIGHT Society of Photo-Optical Instrumentation Engineers (SPIE). Downloading of the abstract is permitted for personal use only.

  11. SPASER as a complex system: femtosecond dynamics traced by ab-initio simulations

    KAUST Repository

    Gongora, J. S. Totero

    2016-03-14

    Integrating coherent light sources at the nanoscale with spasers is one of the most promising applications of plasmonics. A spaser is a nano-plasmonic counterpart of a laser, with photons replaced by surface plasmon polaritons and the resonant cavity replaced by a nanoparticle supporting localized plasmonic modes. Despite the large body of experimental and theoretical studies, the understanding of the fundamental properties of the spaser emission is still challenging. In this work, we investigated the ultrafast dynamics of the emission from a core-shell spaser by developing a rigorous first-principle numerical model. Our results show that the spaser is a highly nonlinear system with many interacting degrees of freedom, whose emission sustain a rich manifold of different spatial phases. In the regime of strong interaction we observed that the spaser emission manifests an irreversible ergodic evolution, where energy is equally shared among all the available degrees of freedom. Under this condition, the spaser generates ultrafast vortex lasing modes that are spinning on the femtosecond scale, acquiring the character of a nanoparticle with an effective spin. Interestingly, the spin orientation is defined by spontaneous symmetry breaking induced by quantum noise, which is a fundamental component of our ab-initio model. This opens up interesting possibilities of achieving unidirectional emission from a perfectly spherical nanoparticle, stimulating a broad range of applications for nano-plasmonic lasers as unidirectional couplers, random information sources and novel form of photonics neural-networks. © (2016) COPYRIGHT Society of Photo-Optical Instrumentation Engineers (SPIE). Downloading of the abstract is permitted for personal use only.

  12. 360°-View of Quantum Theory and Ab Initio Simulation at Extreme Conditions: 2014 Sanibel Symposium

    International Nuclear Information System (INIS)

    Cheng, Hai-Ping

    2016-01-01

    The Sanibel Symposium 2014 was held February 16-21, 2014, at the King and Prince, St. Simons Island, GA. It was successful in bringing condensed-matter physicists and quantum chemists together productively to drive the emergence of those specialties. The Symposium had a significant role in preparing a whole generation of quantum theorists. The 54th Sanibel meeting looked to the future in two ways. We had 360°-View sessions to honor the exceptional contributions of Rodney Bartlett (70), Bill Butler (70), Yngve Öhrn (80), Fritz Schaefer (70), and Malcolm Stocks (70). The work of these five has greatly impacted several generations of quantum chemists and condensed matter physicists. The ''360°'' is the sum of their ages. More significantly, it symbolizes a panoramic view of critical developments and accomplishments in theoretical and computational chemistry and physics oriented toward the future. Thus, two of the eight 360°-View sessions focused specifically on younger scientists. The 360°-View program was the major component of the 2014 Sanibel meeting. Another four sessions included a sub-symposium on ab initio Simulations at Extreme Conditions, with focus on getting past the barriers of present-day Born-Oppenheimer molecular dynamics by advances in finite-temperature density functional theory, orbital-free DFT, and new all-numerical approaches.

  13. Hydration structures of U(III) and U(IV) ions from ab initio molecular dynamics simulations

    International Nuclear Information System (INIS)

    Leung, Kevin; Nenoff, Tina M.

    2012-01-01

    We apply DFT+U-based ab initio molecular dynamics simulations to study the hydration structures of U(III) and U(IV) ions, pertinent to redox reactions associated with uranium salts in aqueous media. U(III) is predicted to be coordinated to 8 water molecules, while U(IV) has a hydration number between 7 and 8. At least one of the innershell water molecules of the hydrated U(IV) complex becomes spontaneously deprotonated. As a result, the U(IV)–O pair correlation function exhibits a satellite peak at 2.15 Å associated with the shorter U(IV)–(OH − ) bond. This feature is not accounted for in analysis of extended x-ray absorption fine structure and x-ray adsorption near edge structure measurements, which yield higher estimates of U(IV) hydration numbers. This suggests that it may be useful to include the effect of possible hydrolysis in future interpretation of experiments, especially when the experimental pH is close to the reported hydrolysis equilibrium constant value.

  14. Modelling the local atomic structure of molybdenum in nuclear waste glasses with ab initio molecular dynamics simulations.

    Science.gov (United States)

    Konstantinou, Konstantinos; Sushko, Peter V; Duffy, Dorothy M

    2016-09-21

    The nature of chemical bonding of molybdenum in high level nuclear waste glasses has been elucidated by ab initio molecular dynamics simulations. Two compositions, (SiO 2 ) 57.5 -(B 2 O 3 ) 10 -(Na 2 O) 15 -(CaO) 15 -(MoO 3 ) 2.5 and (SiO 2 ) 57.3 -(B 2 O 3 ) 20 -(Na 2 O) 6.8 -(Li 2 O) 13.4 -(MoO 3 ) 2.5 , were considered in order to investigate the effect of ionic and covalent components on the glass structure and the formation of the crystallisation precursors (Na 2 MoO 4 and CaMoO 4 ). The coordination environments of Mo cations and the corresponding bond lengths calculated from our model are in excellent agreement with experimental observations. The analysis of the first coordination shell reveals two different types of molybdenum host matrix bonds in the lithium sodium borosilicate glass. Based on the structural data and the bond valence model, we demonstrate that the Mo cation can be found in a redox state and the molybdate tetrahedron can be connected with the borosilicate network in a way that inhibits the formation of crystalline molybdates. These results significantly extend our understanding of bonding in Mo-containing nuclear waste glasses and demonstrate that tailoring the glass composition to specific heavy metal constituents can facilitate incorporation of heavy metals at high concentrations.

  15. Study on Exploration of Azeotropic Point of Pb-Sb Alloys by Vacuum Distillation and Ab Initio Molecular Dynamic Simulation

    Science.gov (United States)

    Song, Bingyi; Jiang, Wenlong; Yang, Bin; Chen, Xiumin; Xu, Baoqiang; Kong, Lingxin; Liu, Dachun; Dai, Yongnian

    2016-10-01

    The possibility of the separation of Pb-Sb alloys by vacuum distillation was investigated theoretically. The results show that Pb and Sb can be separated by vacuum distillation. However, the experimental results show that vacuum distillation technique does not provide clear separation. According to the literature, Pb-Sb alloys belong to azeotropic compounds under some certain temperature; the experiment and computer simulation were carried out based on the exceptional condition so as to analyze the reason from the experiment and microstructure of Pb-Sb alloys perspective. The separation of Pb-Sb alloys by vacuum distillation was experimentally carried out to probe the azeotropic point. Also, the functions, such as partial radial distributions functions, the structure factor, mean square displacement, and the density of state, were calculated by ab-initio molecular dynamics for the representation of the structure and properties of Pb-Sb alloys with different composition of Sb. The experimental results indicate that there exists common volatilization for Pb-Sb alloys when Sb content is 16.5 wt pct. On the other hand, the calculation results show that there is an intense interaction between Pb and Sb when Sb content is 22 wt pct, which supports the experimental results although Sb content is slightly deviation.

  16. Non-equilibrium dynamics in disordered materials: Ab initio molecular dynamics simulations

    International Nuclear Information System (INIS)

    Ohmura, Satoshi; Nagaya, Kiyonobu; Yao, Makoto; Shimojo, Fuyuki

    2015-01-01

    The dynamic properties of liquid B 2 O 3 under pressure and highly-charged bromophenol molecule are studied by using molecular dynamics (MD) simulations based on density functional theory (DFT). Diffusion properties of covalent liquids under high pressure are very interesting in the sense that they show unexpected pressure dependence. It is found from our simulation that the magnitude relation of diffusion coefficients for boron and oxygen in liquid B 2 O 3 shows the anomalous pressure dependence. The simulation clarified the microscopic origin of the anomalous diffusion properties. Our simulation also reveals the dissociation mechanism in the coulomb explosion of the highly-charged bromophenol molecule. When the charge state n is 6, hydrogen atom in the hydroxyl group dissociates at times shorter than 20 fs while all hydrogen atoms dissociate when n is 8. After the hydrogen dissociation, the carbon ring breaks at about 100 fs. There is also a difference on the mechanism of the ring breaking depending on charge states, in which the ring breaks with expanding (n = 6) or shrink (n = 8)

  17. Core structure of screw dislocations in Fe from first-principles; Simulation ab initio des coeurs de dislocation vis dans le fer

    Energy Technology Data Exchange (ETDEWEB)

    Ventelon, L

    2008-11-15

    The various methods appropriate for the simulation of dislocations within first-principles calculations have been set up, improved and compared between them. They have been applied to study screw dislocations in body-centered cubic iron using the SIESTA code. A non-degenerate core structure is obtained; its detailed analysis reveals a dilatation effect. Taking it into account in an anisotropic elasticity model, allows explaining the cell-size dependence of the energetics, obtained within the dipole approach. The Peierls potential obtained in ab initio suggests that the metastable core configuration at halfway position in the Peierls barrier, predicted by empirical potential, does not exist. We show how to construct tri-periodic cells optimized to study kinked dislocations. Using empirical potential, we demonstrate the feasibility of ab initio calculations of Peierls stress and kink formation. (author)

  18. Ab initio transmission electron microscopy image simulations of coherent Ag-MgO interfaces

    International Nuclear Information System (INIS)

    Mogck, S.; Kooi, B.J.; Hosson, J.Th.M. de; Finnis, M.W.

    2004-01-01

    Density-functional theory calculations, within the plane-wave-ultrasoft pseudopotential framework, were performed in the projection for MgO and for the coherent (111) Ag-MgO polar interface. First-principles calculations were incorporated in high-resolution transmission electron microscopy (HRTEM) simulations by converting the charge density into electron scattering factors to examine the influence of charge transfer, charge redistribution at the interface, and ionicity on the dynamical electron scattering and on calculated HRTEM images. It is concluded that the ionicity of oxides and the charge redistribution at interfaces play a significant role in HRTEM image simulations. In particular, the calculations show that at oxygen-terminated (111) Ag-MgO interfaces the first oxygen layer at the interface is much brighter than that in calculations with neutral atoms, in agreement with experimental observations

  19. Charge carrier motion in disordered conjugated polymers: a multiscale ab-initio study

    Energy Technology Data Exchange (ETDEWEB)

    Vukmirovic, Nenad; Wang, Lin-Wang

    2009-11-10

    We developed an ab-initio multiscale method for simulation of carrier transport in large disordered systems, based on direct calculation of electronic states and electron-phonon coupling constants. It enabled us to obtain the never seen before rich microscopic details of carrier motion in conjugated polymers, which led us to question several assumptions of phenomenological models, widely used in such systems. The macroscopic mobility of disordered poly(3- hexylthiophene) (P3HT) polymer, extracted from our simulation, is in agreement with experimental results from the literature.

  20. Exceptional phenomenology

    DEFF Research Database (Denmark)

    Aggerholm, Kenneth; Moltke Martiny, Kristian

    Phenomenological research is in traditional terms a matter of going 'back to the things themselves', as Husserl famously stated. But if phenomenology is to renew itself in creative ways and reveal new aspects of human experience it is of value to look for a certain kind of phenomena: exceptions. ...

  1. Ab Initio Simulations of a Supernova-driven Galactic Dynamo in an Isolated Disk Galaxy

    Energy Technology Data Exchange (ETDEWEB)

    Butsky, Iryna [Astronomy Department, University of Washington, Seattle, WA 98195 (United States); Zrake, Jonathan; Kim, Ji-hoon; Yang, Hung-I; Abel, Tom [Kavli Institute for Particle Astrophysics and Cosmology, Stanford University, Menlo Park, CA 94025 (United States)

    2017-07-10

    We study the magnetic field evolution of an isolated spiral galaxy, using isolated Milky Way–mass galaxy formation simulations and a novel prescription for magnetohydrodynamic (MHD) supernova feedback. Our main result is that a galactic dynamo can be seeded and driven by supernova explosions, resulting in magnetic fields whose strength and morphology are consistent with observations. In our model, supernovae supply thermal energy and a low-level magnetic field along with their ejecta. The thermal expansion drives turbulence, which serves a dual role by efficiently mixing the magnetic field into the interstellar medium and amplifying it by means of a turbulent dynamo. The computational prescription for MHD supernova feedback has been implemented within the publicly available ENZO code and is fully described in this paper. This improves upon ENZO 's existing modules for hydrodynamic feedback from stars and active galaxies. We find that the field attains microgauss levels over gigayear timescales throughout the disk. The field also develops a large-scale structure, which appears to be correlated with the disk’s spiral arm density structure. We find that seeding of the galactic dynamo by supernova ejecta predicts a persistent correlation between gas metallicity and magnetic field strength. We also generate all-sky maps of the Faraday rotation measure from the simulation-predicted magnetic field, and we present a direct comparison with observations.

  2. Ab initio based kinetic Monte-Carlo simulations of phase transformations in FeCrAl

    International Nuclear Information System (INIS)

    Olsson, Paer

    2015-01-01

    Document available in abstract form only, full text follows: Corrosion and erosion in lead cooled reactors can be a serious issue due to the high operating temperature and the necessary flow rates. FeCrAl alloys are under consideration as cladding or as coating for stainless steel cladding tubes for lead cooled reactor concepts. The alumina scale that is formed, as Al segregates to the surface and Fe and Cr rich oxides break off, offers a highly protective layer against lead corrosion in a large range of temperatures. However, there are concerns about the phase stability of the alloy under irradiation conditions and of possible induced alpha-prime precipitation. Here a theoretical model of the ternary FeCrAl alloy is presented, based on density functional theory predictions and linked to a kinetic Monte-Carlo simulation framework. The effect of Al on the FeCr miscibility properties are discussed and the coupling of irradiation induced defects with the solutes are treated. Simulations of the micro-structure evolution are tentatively compared to available experiments. (authors)

  3. A study on the 0D phenomenological model for diesel engine simulation: Application to combustion of Neem methyl esther biodiesel

    International Nuclear Information System (INIS)

    Ngayihi Abbe, Claude Valery; Nzengwa, Robert; Danwe, Raidandi; Ayissi, Zacharie Merlin; Obonou, Marcel

    2015-01-01

    Highlights: • We elaborate a 0D model for prediction of diesel engine operating parameters. • We implement the model for Neem methyl ester biodiesel combustion. • We show methyl butanoate and butyrate can be used as surrogates for biodiesel. • The model predicts fuel spray, in cylinder gaseous state and NOx emissions. • We show the model can be effective both in accuracy and computational speed. - Abstract: The design and monitoring of modern diesel engines running on alternative fuels require reliable models that can validly substitute experimental tests and predict their operating characteristics under different load conditions. Although there exists a multitude of models for diesel engines, 0D phenomenological models present the advantages of giving fast and accurate computed results. These models are useful for predicting fuel spray characteristics and instantaneous gas state. However, there are few reported studies on the application of 0D phenomenological models on biodiesel fuel combustion in diesel engines. This work reports the elaboration, validation and application on Neem methyl ester biodiesel (NMEB) combustion of a 0D phenomenological model for diesel engine simulation. The model addresses some specific aspects of diesel engine modeling found in previous studies such as the compromise between computers cost, accurateness and model simplicity, the reduction of the number of empirical fitting constant, the prediction of combustion kinetics with reduction of the need of experimental curve fitting, the ability to simultaneously predict under various loads engine thermodynamic and spray parameters as well as emission characteristics and finally the ability to simulate diesel engine parameters when fueled by alternative fuels. The proposed model predicts fuel spray behavior, in cylinder combustion and nitric oxides (NOx) emissions. The model is implemented through a Matlab code. The model is mainly based on Razlejtsev’s spray evaporation model

  4. AXISYMMETRIC AB INITIO CORE-COLLAPSE SUPERNOVA SIMULATIONS OF 12-25 M{sub Sun} STARS

    Energy Technology Data Exchange (ETDEWEB)

    Bruenn, Stephen W.; Yakunin, Konstantin N. [Department of Physics, Florida Atlantic University, 777 Glades Road, Boca Raton, FL 33431-0991 (United States); Mezzacappa, Anthony; Hix, W. Raphael; Lingerfelt, Eric J. [Physics Division, Oak Ridge National Laboratory, P.O. Box 2008, Oak Ridge, TN 37831-6354 (United States); Lentz, Eric J. [Department of Physics and Astronomy, University of Tennessee, Knoxville, TN 37996-1200 (United States); Messer, O. E. Bronson [National Center for Computational Sciences, Oak Ridge National Laboratory, P.O. Box 2008, Oak Ridge, TN 37831-6164 (United States); Blondin, John M. [Department of Physics, North Carolina State University, Raleigh, NC 27695-8202 (United States); Endeve, Eirik [Computer Science and Mathematics Division, Oak Ridge National Laboratory, P.O. Box 2008, Oak Ridge, TN 37831-6164 (United States); Marronetti, Pedro, E-mail: bruenn@fau.edu [Physics Division, National Science Foundation, Arlington, VA 22207 (United States)

    2013-04-10

    We present an overview of four ab initio axisymmetric core-collapse supernova simulations employing detailed spectral neutrino transport computed with our CHIMERA code and initiated from Woosley and Heger progenitors of mass 12, 15, 20, and 25 M{sub Sun }. All four models exhibit shock revival over {approx}200 ms (leading to the possibility of explosion), driven by neutrino energy deposition. Hydrodynamic instabilities that impart substantial asymmetries to the shock aid these revivals, with convection appearing first in the 12 M{sub Sun} model and the standing accretion shock instability appearing first in the 25 M{sub Sun} model. Three of the models have developed pronounced prolate morphologies (the 20 M{sub Sun} model has remained approximately spherical). By 500 ms after bounce the mean shock radii in all four models exceed 3000 km and the diagnostic explosion energies are 0.33, 0.66, 0.65, and 0.70 Bethe (B = 10{sup 51} erg) for the 12, 15, 20, and 25 M{sub Sun} models, respectively, and are increasing. The three least massive of our models are already sufficiently energetic to completely unbind the envelopes of their progenitors (i.e., to explode), as evidenced by our best estimate of their explosion energies, which first become positive at 320, 380, and 440 ms after bounce. By 850 ms the 12 M{sub Sun} diagnostic explosion energy has saturated at 0.38 B, and our estimate for the final kinetic energy of the ejecta is {approx}0.3 B, which is comparable to observations for lower mass progenitors.

  5. The ionic structure of liquid sodium obtained by numerical simulation from 'first principles' and ab initio 'norm-conserving' pseudopotentials

    International Nuclear Information System (INIS)

    Harchaoui, N; Hellal, S; Grosdidier, B; Gasser, J G

    2008-01-01

    The physical properties of disordered matter depend on the 'atomic structure' i.e. the arrangement of the atoms. This arrangement is described by the structure factor S (q) in reciprocal space and by the pair correlation function g(r) in real space. The structure factor is obtained experimentally while the numerical simulation enables us to obtain the pair correlation function. Liquid sodium is one of the elements the most studied and one can wonder about new scientific contribution appropriateness. The majority of theoretical calculations are compared with the experiment of Waseda. However two other posterior measurements have been published and give different results, in particular with regard to the height of the first peak of the structure factor. Three models of pseudopotential are considered to describe the electron-ion interaction. The first is a local pseudopotential with the alternative known as 'individual' of the model suggested by Fiolhais et al. The second model considered is that of Bachelet et al. This one, ab-initio and 'norm conserving', is non local. The last model is that proposed by Shaw known as 'first principles' and 'energy dependent'. Various static dielectric functions characteristic of the effects of exchange and correlation have been used and developed by Hellal et al. We calculated the form factors (pseudopotential in reciprocal space) and deduce the normalized energy-wave-number characteristic F N (q), the interatomic pair potential V eff (r), then the pair correlation function g(r) by molecular dynamics. The structure factor S(q) is obtained by Fourier transform and is compared with the experiment. Our calculations with the Bachelet and Shaw pseudopotentials are close to the last experiments of Greenfield et al. and of Huijben et al. Our results are discussed

  6. The phase diagrams of KCaF3 and NaMgF3 by ab initio simulations

    Science.gov (United States)

    Jakymiw, Clément; Vočadlo, Lidunka; Dobson, David P.; Bailey, Edward; Thomson, Andrew R.; Brodholt, John P.; Wood, Ian G.; Lindsay-Scott, Alex

    2018-04-01

    ABF3 compounds have been found to make valuable low-pressure analogues for high-pressure silicate phases that are present in the Earth's deep interior and that may also occur in the interiors of exoplanets. The phase diagrams of two of these materials, KCaF3 and NaMgF3, have been investigated in detail by static ab initio computer simulations based on density functional theory. Six ABF3 polymorphs were considered, as follows: the orthorhombic perovskite structure (GdFeO3-type; space group Pbnm); the orthorhombic CaIrO3 structure ( Cmcm; commonly referred to as the "post-perovskite" structure); the orthorhombic Sb2S3 and La2S3 structures (both Pmcn); the hexagonal structure previously suggested in computer simulations of NaMgF3 ( P63/ mmc); the monoclinic structure found to be intermediate between the perovskite and CaIrO3 structures in CaRhO3 ( P21/ m). Volumetric and axial equations of state of all phases considered are presented. For KCaF3, as expected, the perovskite phase is shown to be the most thermodynamically stable at atmospheric pressure. With increasing pressure, the relative stability of the KCaF3 phases then follows the sequence: perovskite → La2S3 structure → Sb2S3 structure → P63/ mmc structure; the CaIrO3 structure is never the most stable form. Above about 2.6 GPa, however, none of the KCaF3 polymorphs are stable with respect to dissociation into KF and CaF2. The possibility that high-pressure KCaF3 polymorphs might exist metastably at 300 K, or might be stabilised by chemical substitution so as to occur within the standard operating range of a multi-anvil press, is briefly discussed. For NaMgF3, the transitions to the high-pressure phases occur at pressures outside the normal range of a multi-anvil press. Two different sequences of transitions had previously been suggested from computer simulations. With increasing pressure, we find that the relative stability of the NaMgF3 phases follows the sequence: perovskite → CaIrO3 structure → Sb2

  7. Comprehensive ab initio simulations of turbulence in ITER-relevant fusion plasmas

    International Nuclear Information System (INIS)

    Jenko, Frank

    2014-01-01

    The astonishing improvements achieved in supercomputing capabilities over the past two decades have allowed groundbreaking new insights into the physics of plasma turbulence. Even though much has been learned already, fundamental challenges related to predicting the performance of future fusion reactors still remain. In particular, today's fusion experiments routinely achieve a transition to a high-confinement mode (H-mode) with a strong transport barrier at the plasma boundary. Understanding the formation conditions of this barrier and its characteristic size and height are crucial to predicting the efficiency of future fusion reactors, but a fully consistent numerical treatment has still been lacking up to now. A main challenge in the treatment of such barriers is their extreme profile variation, implying their susceptibility to finite-size effects. Global simulation capabilities such as demonstrated within the framework of the present project are thus essential in order to understand the dynamics of the edge transport barrier. Both present and future projects employing the GENE code will build on the experience established within this SuperMUC project and tackle this challenging issue. Another increasingly important field relates to turbulence studies in stellarators, which represent an alternative machine design for future fusion applications. With its newly developed capability of studying turbulence in stellarator geometry (i.e. retaining magnetic geometry variations within a magnetic surface), the GENE code is uniquely suited for this problem. With the new German stellarator experiment Wendelstein 7-X nearing completion, existing predictions already made with GENE for stellarator turbulence will be put to the test, and possibilities for validation will emerge. Due to the complex magnetic geometry, stellarator turbulence simulations have extreme computational requirements and will thus continue to challenge the available supercomputing capabilities also in

  8. Derivatization and diffusive motion of molecular fullerenes: Ab initio and atomistic simulations

    Energy Technology Data Exchange (ETDEWEB)

    Berdiyorov, G., E-mail: gberdiyorov@qf.org.qa; Tabet, N. [Qatar Environment and Energy Research Institute (QEERI), Hamad Ben Khalifa University (HBKU), Qatar Foundation, P.O. Box 5825, Doha (Qatar); Harrabi, K. [Department of Physics, King Fahd University of Petroleum and Minerals, 31261 Dhahran (Saudi Arabia); Mehmood, U.; Hussein, I. A. [Department of Chemical Engineering, King Fahd University of Petroleum and Minerals, 31261 Dharan (Saudi Arabia); Peeters, F. M. [Departement Fysica, Universiteit Antwerpen, Groenenborgerlaan 171, B-2020 Antwerpen (Belgium); Zhang, J. [Department of Materials and London Centre for Nanotechnology, Imperial College London, SW7 2AZ London (United Kingdom); McLachlan, M. A. [Department of Materials and Centre for Plastic Electronics, Imperial College London, SW7 2AZ London (United Kingdom)

    2015-07-14

    Using first principles density functional theory in combination with the nonequilibrium Green's function formalism, we study the effect of derivatization on the electronic and transport properties of C{sub 60} fullerene. As a typical example, we consider [6,6]-phenyl-C{sub 61}-butyric acid methyl ester (PCBM), which forms one of the most efficient organic photovoltaic materials in combination with electron donating polymers. Extra peaks are observed in the density of states (DOS) due to the formation of new electronic states localized at/near the attached molecule. Despite such peculiar behavior in the DOS of an isolated molecule, derivatization does not have a pronounced effect on the electronic transport properties of the fullerene molecular junctions. Both C{sub 60} and PCBM show the same response to finite voltage biasing with new features in the transmission spectrum due to voltage induced delocalization of some electronic states. We also study the diffusive motion of molecular fullerenes in ethanol solvent and inside poly(3-hexylthiophene) lamella using reactive molecular dynamics simulations. We found that the mobility of the fullerene reduces considerably due to derivatization; the diffusion coefficient of C{sub 60} is an order of magnitude larger than the one for PCBM.

  9. An Ab Initio and Kinetic Monte Carlo Simulation Study of Lithium Ion Diffusion on Graphene

    Directory of Open Access Journals (Sweden)

    Kehua Zhong

    2017-07-01

    Full Text Available The Li+ diffusion coefficients in Li+-adsorbed graphene systems were determined by combining first-principle calculations based on density functional theory with Kinetic Monte Carlo simulations. The calculated results indicate that the interactions between Li ions have a very important influence on lithium diffusion. Based on energy barriers directly obtained from first-principle calculations for single-Li+ and two-Li+ adsorbed systems, a new equation predicting energy barriers with more than two Li ions was deduced. Furthermore, it is found that the temperature dependence of Li+ diffusion coefficients fits well to the Arrhenius equation, rather than meeting the equation from electrochemical impedance spectroscopy applied to estimate experimental diffusion coefficients. Moreover, the calculated results also reveal that Li+ concentration dependence of diffusion coefficients roughly fits to the equation from electrochemical impedance spectroscopy in a low concentration region; however, it seriously deviates from the equation in a high concentration region. So, the equation from electrochemical impedance spectroscopy technique could not be simply used to estimate the Li+ diffusion coefficient for all Li+-adsorbed graphene systems with various Li+ concentrations. Our work suggests that interactions between Li ions, and among Li ion and host atoms will influence the Li+ diffusion, which determines that the Li+ intercalation dependence of Li+ diffusion coefficient should be changed and complex.

  10. Evidence for plasma phase transition in high pressure hydrogen from ab-initio simulations

    Energy Technology Data Exchange (ETDEWEB)

    Morales, M; Pierleoni, C; Schwegler, E; Ceperley, D

    2010-02-08

    We have performed a detailed study of molecular dissociation in liquid hydrogen using both Born-Oppenheimer molecular dynamics with Density Functional Theory and Coupled Electron-Ion Monte Carlo simulations. We observe a range of densities where (dP/d{rho}){sub T} = 0 that coincides with sharp discontinuities in the electronic conductivity, which is clear evidence of the plasma phase transition for temperatures 600K {le} T {le} 1500K. Both levels of theory exhibit the transition, although Quantum Monte Carlo predicts higher transition pressures. Based on the temperature dependence of the discontinuity in the electronic conductivity, we estimate the critical point of the transition at temperatures slightly below 2000 K. We examine the influence of proton zero point motion by using Path Integral Molecular Dynamics with Density Functional Theory; the main effect is to shift the transition to lower pressures. Furthermore, we calculate the melting curve of molecular hydrogen up to pressures of 200 GPa, finding a reentrant melting line in good agreement with previous calculations. The melting line crosses the metalization line at 700 K and 220 GPa using density functional energetics and at 550 K and 290 GPa using Quantum Monte Carlo energetics.

  11. A variable hard sphere-based phenomenological inelastic collision model for rarefied gas flow simulations by the direct simulation Monte Carlo method

    Energy Technology Data Exchange (ETDEWEB)

    Prasanth, P S; Kakkassery, Jose K; Vijayakumar, R, E-mail: y3df07@nitc.ac.in, E-mail: josekkakkassery@nitc.ac.in, E-mail: vijay@nitc.ac.in [Department of Mechanical Engineering, National Institute of Technology Calicut, Kozhikode - 673 601, Kerala (India)

    2012-04-01

    A modified phenomenological model is constructed for the simulation of rarefied flows of polyatomic non-polar gas molecules by the direct simulation Monte Carlo (DSMC) method. This variable hard sphere-based model employs a constant rotational collision number, but all its collisions are inelastic in nature and at the same time the correct macroscopic relaxation rate is maintained. In equilibrium conditions, there is equi-partition of energy between the rotational and translational modes and it satisfies the principle of reciprocity or detailed balancing. The present model is applicable for moderate temperatures at which the molecules are in their vibrational ground state. For verification, the model is applied to the DSMC simulations of the translational and rotational energy distributions in nitrogen gas at equilibrium and the results are compared with their corresponding Maxwellian distributions. Next, the Couette flow, the temperature jump and the Rayleigh flow are simulated; the viscosity and thermal conductivity coefficients of nitrogen are numerically estimated and compared with experimentally measured values. The model is further applied to the simulation of the rotational relaxation of nitrogen through low- and high-Mach-number normal shock waves in a novel way. In all cases, the results are found to be in good agreement with theoretically expected and experimentally observed values. It is concluded that the inelastic collision of polyatomic molecules can be predicted well by employing the constructed variable hard sphere (VHS)-based collision model.

  12. Configuration Path Integral Monte Carlo. Ab initio simulations of fermions in the warm dense matter regime

    Energy Technology Data Exchange (ETDEWEB)

    Schoof, Tim

    2017-03-08

    The reliable quantum mechanical description of thermodynamic properties of fermionic many-body systems at high densities and strong degeneracy is of increasing interest due to recent experimental progress in generating systems that exhibit a non-trivial interplay of quantum, temperature, and coupling effects. While quantum Monte Carlo methods are among the most accurate approaches for the description of the ground state, finite-temperature path integral Monte Carlo (PIMC) simulations cannot correctly describe weakly to moderately coupled and strongly degenerate Fermi systems due to the so-called fermion sign problem. By switching from the coordinate representation to a basis of anti-symmetric Slater-determinants, the Configuration Path Integral Monte Carlo (CPIMC) approach greatly reduces the sign problem and allows for the exact computation of thermodynamic properties in this regime. During this work, the CPIMC algorithm was greatly improved in terms of efficiency and accessible observables. The first successful implementation of the diagrammatic worm algorithm for a general Hamiltonian in Fock space with arbitrary pair interactions gives direct access to the Matsubara Green function. This allows for the reconstruction of dynamic properties from simulations in thermodynamic equilibrium and significantly reduces the statistical variance of derived estimators, such as the one-particle density. The strongly improved MC sampling, the much more efficient calculation of update probabilities, and the successful parallelization to thousands of CPU cores, which have been achieved as part of the new implementation, are essential for the subsequent application of the method to much larger systems than in previous works. This thesis demonstrates the capabilities of the CPIMC approach for a model system of Coulomb interacting fermions in a two-dimensional harmonic trap. The correctness of the CPIMC implementation is verified by rigorous comparisons with an exact

  13. Phenomenological Lagrangians

    International Nuclear Information System (INIS)

    Weinberg, S.

    1979-01-01

    The author presents an argument that phenomenological Lagrangians can be used not only to reproduce the soft pion results of current algebra, but also to justify these results, without any use of operator algebra, and shows how phenomenological Lagrangians can be used to calculate corrections to the leading soft pion results to any desired order in external momenta. The renormalization group is used to elucidate the structure of these corrections. Corrections due to the finite mass of the pion are treated and speculations are made about another possible application of phenomenological Lagrangians. (Auth.)

  14. Valve-specific, analytic-phenomenological modelling of spray dispersion in zero-dimensional simulation; Ventilspezifische, analytisch-phaenomenologische Modellierung der Sprayausbreitung fuer die nulldimensionale Simulation

    Energy Technology Data Exchange (ETDEWEB)

    Schuerg, F.; Arndt, S. [Robert Bosch GmbH, Stuttgart (Germany); Weigand, B. [Stuttgart Univ. (Germany). Inst. fuer Thermodynamik der Luft- und Raumfahrt

    2007-07-01

    Spray-guided combustion processes for gasoline direct injection offer a great fuel saving potential. The quality of mixture formation has direct impact on combustion and emissions and ultimately on the technical feasibility of the consumption advantage. Therefore, it is very important to select the optimal mixture formation strategy. A systematic optimization of the mixture formation process based on experiments or three-dimensional computational fluid dynamics requires tremendous effort. An efficient alternative is the application-oriented, zero-dimensional numerical simulation of mixture formation. With a systemic model formulation in terms of global thermodynamic and fluid mechanical balance equations, the presented simulation model considers all relevant aspects of the mixture formation process. A comparison with measurements in a pressure/temperature chamber using laser-induced exciplex fluorescence tomography revealed a very satisfactory agreement between simulation and experiment. The newly developed, analytic-phenomenological spray propagation model precisely captures the injector-specific mixture formation characteristics of an annular-orifice injector in terms of penetration and volume. Vaporization rate and mean air/fuel ratio as the key quantities of mixture formation are correctly reproduced. Thus, the simulation model is suited to numerically assess the quality and to optimize the strategy of mixture formation. (orig.)

  15. Interaction of single-walled carbon nanotubes and saxitoxin: Ab initio simulations and biological responses in hippocampal cell line HT-22.

    Science.gov (United States)

    Ramos, Patrícia; Schmitz, Marcos; Filgueira, Daza; Votto, Ana Paula; Durruthy, Michael; Gelesky, Marcos; Ruas, Caroline; Yunes, João; Tonel, Mariana; Fagan, Solange; Monserrat, José

    2017-07-01

    Saxitoxins (STXs) are potent neurotoxins that also induce cytotoxicity through the generation of reactive oxygen species. Carbon nanotubes (CNTs) are nanomaterials that can promote a Trojan horse effect, facilitating the entry of toxic molecules to cells when adsorbed to nanomaterials. The interaction of pristine single-walled (SW)CNTs and carboxylated (SWCNT-COOH) nanotubes with STX was evaluated by ab initio simulation and bioassays using the cell line HT-22. Cells (5 × 10 4  cells/mL) were exposed to SWCNT and SWCNT-COOH (5 μg mL -1 ), STX (200 μg L -1 ), SWCNT+STX, and SWCNT-COOH+STX for 30 min or 24 h. Results of ab initio simulation showed that the interaction between SWCNT and SWCNT-COOH with STX occurs in a physisorption. The interaction of SWCNT+STX induced a decrease in cell viability. Cell proliferation was not affected in any treatment after 30 min or 24 h of exposure (p > 0.05). Treatment with SWCNT-COOH induced high reactive oxygen species levels, an effect attenuated in SWCNT-COOH+STX treatment. In terms of cellular oxygen consumption, both CNTs when coexposed with STX antagonize the toxin effect. Based on these results, it can be concluded that the results obtained in vitro corroborate the semiempirical evidence found using density functional theory ab initio simulation. Environ Toxicol Chem 2017;36:1728-1737. © 2016 SETAC. © 2016 SETAC.

  16. A phenomenological approach to simulating the evolution of radioactive-waste container damage due to pitting corrosion

    International Nuclear Information System (INIS)

    Henshall, G.A.

    1995-01-01

    The damage to high-level radioactive-waste containers by pitting corrosion is an important design and performance assessment consideration. It is desirable to calculate the evolution of the pit depth distribution, not just the time required for initial penetration of the containers, so that the area available for advective of diffusive release of radionuclides through the container can be estimated. A phenomenological approach for computing the time evolution of these distributions is presented which combines elements of the deterministic and stochastic aspects of pit growth. The consistency of this approach with the mechanisms believed to control the evolution of the pit depth distribution is discussed. Qualitative comparisons of preliminary model predictions with a variety of experimental data from the literature are shown to be generally favorable. The sensitivity of the simulated distributions to changes in the input parameters is discussed. Finally, the results of the current model are compared to those of existing approaches based on extreme-value statistics, particularly regarding the extrapolation of laboratory data to large exposed surface areas

  17. Free energy landscape of electrocatalytic CO2 reduction to CO on aqueous FeN4 center embedded graphene studied by ab initio molecular dynamics simulations

    Science.gov (United States)

    Sheng, Tian; Sun, Shi-Gang

    2017-11-01

    Experiments have found that the porphyrin-like FeN4 site in Fe-N-C materials is highly efficient for the electrochemical reduction of CO2 into CO. In this work, we investigated the reduction mechanisms on FeN4 embedded graphene layer catalyst with some explicit water molecules by combining the constrained ab initio molecular dynamics simulations and thermodynamic integrations. The reaction free energy and electron transfer in each elementary step were identified. The initial CO2 activation was identified to go through the first electron transfer to form adsorbed CO2- anion and the CO desorption was the rate limiting step in the overall catalytic cycle.

  18. Proposal for novel curcumin derivatives as potent inhibitors against Alzheimer's disease: Ab initio molecular simulations on the specific interactions between amyloid-beta peptide and curcumin

    Science.gov (United States)

    Ota, Shintaro; Fujimori, Mitsuki; Ishimura, Hiromi; Shulga, Sergiy; Kurita, Noriyuki

    2017-10-01

    Accumulation of amyloid-β (Aβ) peptides in a brain is closely related with the pathogenesis of Alzheimer's disease. To suppress the production of Aβ peptides, we propose novel curcumin derivatives and investigate their binding properties with the amyloid precursor protein (APP), using protein-ligand docking as well as ab initio molecular simulations. Our proposed derivative (curcumin XIV) is found to have a large binding energy with APP and interacts strongly with the cleavage site Ala19 by secretase. It is thus expected that curcumin XIV can protect APP from the secretase attack and be a potent inhibitor against the production of Aβ peptides.

  19. Investigation on electronic and magnetic properties of Mn{sub 2}NiAl by ab initio calculations and Monte Carlo simulations

    Energy Technology Data Exchange (ETDEWEB)

    Masrour, R., E-mail: rachidmasrour@hotmail.com [Laboratory of Materials, Processes, Environment and Quality, Cady Ayyed University, National School of Applied Sciences, PB 63 46000 Safi (Morocco); Jabar, A. [Laboratory of Materials, Processes, Environment and Quality, Cady Ayyed University, National School of Applied Sciences, PB 63 46000 Safi (Morocco); Hlil, E.K. [Institut Néel, CNRS, Université Grenoble Alpes, BP 166, F-38042 Grenoble cedex 9 (France); Hamedoun, M. [Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco); Benyoussef, A. [Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco); Hassan II Academy of Science and Technology, Rabat (Morocco); Hourmatallah, A. [Equipe de Physique du Solide, Laboratoire LIPI, Ecole Normale Supérieure, BP 5206, Bensouda, Fes (Morocco); Rezzouk, A.; Bouslykhane, K.; Benzakour, N. [Laboratoire de Physique du Solide, Université Sidi Mohammed Ben Abdellah, Faculté des sciences DharMahraz, BP 1796, Fes (Morocco)

    2017-04-15

    Self-consistent ab initio calculations, based on Density Functional Theory (DFT) approach and using Full potential Linear Augmented Plane Wave (FLAPW) method, are performed to investigate both electronic and magnetic properties of the Mn{sub 2}NiAl. Magnetic moment considered to lie along (001) axes are computed. Obtained data from ab initio calculations are used as input for Monte Carlo simulations to compute other magnetic parameters. Also, the magnetic properties of Mn{sub 2}NiAl are studied using the Monte Carlo simulations. The variation of magnetization and magnetic susceptibility with the reduced temperature of Mn{sub 2}NiAl are investigated. The transition temperature of this system is deduced for different values exchange interaction and crystal field. The thermal total magnetization has been obtained, and the magnetic hysteresis cycle is established. The total magnetic moment is superior to those obtained by the other method and is mainly determined by the antiparallel aligned Mn{sub I}, Mn{sub II} and Ni spin moments. The superparamagnetic phase is found at the neighborhood of transition temperature. - Highlights: • Ab initio calculations are used to study magnetic and electronic properties of Mn{sub 2}NiX. • The transition temperature of Mn{sub 2}NiX is established. • The magnetic hysteresis cycle of M{sub n2}NiX (X = Al, Ga, In, Sn) is deduced. • The magnetic coercive field of Mn{sub 2}NiX (X = Al, Ga, In, Sn) is given.

  20. QCD phenomenology

    International Nuclear Information System (INIS)

    Gaillard, M.K.

    1979-01-01

    Selected topics in QCD phenomenology are reviewed: the development of an effective jet perturbation series with applications to factorization, energy flow analysis and photon physics; implications of non-perturbative phenomena for hard scattering processes and the pseudoscalar mass spectrum; resonance properties as extracted from the combined technologies of perturbative and non-perturbative QCD. (orig.)

  1. String phenomenology

    CERN Document Server

    Ibáñez, Luis E

    2015-01-01

    This chapter reviews a number of topics in the field of string phenomenology, focusing on orientifold/F-theory models yielding semirealistic low-energy physics. The emphasis is on the extraction of the low-energy effective action and possible tests of specific models at the LHC.

  2. Ab initio molecular dynamics simulation of structural transformation in zinc blende GaN under high pressure

    International Nuclear Information System (INIS)

    Xiao, H.Y.; Gao, Fei; Zu, X.T.; Weber, W.J.

    2010-01-01

    High-pressure induced zinc blende to rocksalt phase transition in GaN has been investigated by ab initio molecular dynamics method to characterize the transformation mechanism at the atomic level. It was shown that at 100 GPa GaN passes through tetragonal and monoclinic states before rocksalt structure is formed. The transformation mechanism is consistent with that for other zinc blende semiconductors obtained from the same method. Detailed structural analysis showed that there is no bond breaking involved in the phase transition.

  3. Phenomenology & Sociality

    DEFF Research Database (Denmark)

    Gahrn-Andersen, Rasmus; Cowley, Stephen

    2017-01-01

    Although cognitive science has recently asked how human sociality is constituted, there is no clear and consistent account of the emergence of human style social agency. Previously, we have critiqued views based on 'participatory sense-making' by arguing that agency requires a distinctive kind...... of phenomenology that enables a diachronic social experience. In advancing the positive argument, we link developmental psychology to phenomenological insights by focusing on child-caregiver dynamics around the middle of the second year. Having developed very basic social skills, an infant comes to feel normative....... Developmental events thus transform the child's experience and drive the emergence of social agency. Once the child has successfully dealt with the environment’s normative perturbations she is able to develop the skills of a fully-fledged human social agent....

  4. Mechanistic Insights into Radical-Mediated Oxidation of Tryptophan from ab Initio Quantum Chemistry Calculations and QM/MM Molecular Dynamics Simulations.

    Science.gov (United States)

    Wood, Geoffrey P F; Sreedhara, Alavattam; Moore, Jamie M; Wang, John; Trout, Bernhardt L

    2016-05-12

    An assessment of the mechanisms of (•)OH and (•)OOH radical-mediated oxidation of tryptophan was performed using density functional theory calculations and ab initio plane-wave Quantum Mechanics/Molecular Mechanics (QM/MM) molecular dynamics simulations. For the (•)OH reactions, addition to the pyrrole ring at position 2 is the most favored site with a barrierless reaction in the gas phase. The subsequent degradation of this adduct through a H atom transfer to water was intermittently observed in aqueous-phase molecular dynamics simulations. For the (•)OOH reactions, addition to the pyrrole ring at position 2 is the most favored pathway, in contrast to the situation in the model system ethylene, where concerted addition to the double bond is preferred. From the (•)OOH position 2 adduct QM/MM simulations show that formation of oxy-3-indolanaline occurs readily in an aqueous environment. The observed transformation starts from an initial rupture of the O-O bond followed by a H atom transfer with the accompanying loss of an (•)OH radical to solution. Finally, classical molecular dynamics simulations were performed to equate observed differential oxidation rates of various tryptophan residues in monoclonal antibody fragments. It was found that simple parameters derived from simulation correlate well with the experimental data.

  5. Ab initio molecular dynamics simulations on the structural change of liquid eutectic alloy Si15Te85 from 673 to 1373 k

    International Nuclear Information System (INIS)

    Wang Yubing; Zhao Gang; Liu Changsong; Zhu Zhengang

    2010-01-01

    Using ab initio molecular dynamics simulations and inherent structure formalism, the local atomic structure and electronic properties of liquid Si 15 Te 85 alloy were studied at eight different temperatures from 673 to 1373 K. In comparison with available experimental data, our calculated structure factors are acceptable. With increasing temperature from 773 to 1173 K, the calculated total coordination number N Total increases gradually in contrast to the behavior of a classical isotropic fluid. Our results of pair-correlation functions, bond-angle distribution functions and angular limited triplet correlation functions suggest that the temperature-dependence of the preserved sp 3 hybridization of Si atoms and Peierls-type distorted local structure around Te atoms both play important roles in the structural change of Si 15 Te 85 characterized by thermodynamic anomalies.

  6. Ab initio molecular dynamics simulations on the structural change of liquid eutectic alloy Si{sub 15}Te{sub 85} from 673 to 1373 k

    Energy Technology Data Exchange (ETDEWEB)

    Wang Yubing, E-mail: ybwang1985@gmail.co [Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Post Office 1129, Hefei 230031 (China); Zhao Gang [Department of Physics and Electronic Engineering, Ludong University, Hongqi Road, No. 186, Yantai 264025 (China); Liu Changsong; Zhu Zhengang [Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Post Office 1129, Hefei 230031 (China)

    2010-01-15

    Using ab initio molecular dynamics simulations and inherent structure formalism, the local atomic structure and electronic properties of liquid Si{sub 15}Te{sub 85} alloy were studied at eight different temperatures from 673 to 1373 K. In comparison with available experimental data, our calculated structure factors are acceptable. With increasing temperature from 773 to 1173 K, the calculated total coordination number N{sub Total} increases gradually in contrast to the behavior of a classical isotropic fluid. Our results of pair-correlation functions, bond-angle distribution functions and angular limited triplet correlation functions suggest that the temperature-dependence of the preserved sp{sup 3} hybridization of Si atoms and Peierls-type distorted local structure around Te atoms both play important roles in the structural change of Si{sub 15}Te{sub 85} characterized by thermodynamic anomalies.

  7. Structures and Electronic Properties of Cu{sub 3}O{sub n} (n =1-6) Clusters using ab initio Monte Carlo Simulations

    Energy Technology Data Exchange (ETDEWEB)

    Bae, Gyun-Tack [Chungbuk National University, Cheongju (Korea, Republic of)

    2016-05-15

    We studied the structures and electronic properties of copper oxide clusters, Cu{sub 3}O{sub n} (n =1-6), using ab initio Monte Carlo simulations and density functional theory calculations. All lowest energy structures of neutral and charged Cu{sub 3}O{sub n} clusters with n =1-6 are optimized with the B3LYP functional and LANL2DZ basis set. We found that the lowest energy structures of neutral and charged Cu{sub 3}O{sub n} (n =1-6) clusters are planar or near-planar. Selected electronic properties including atomization energies, ionization energies, electron affinities, second difference in energies, HOMO - LUMO gaps, and Bader charges are calculated and examined for each n. We concluded that the Cu{sub 3}O{sub 3} cluster is the first ring structure and the most stable structure.

  8. Ab initio calculation of a global potential, vibrational energies, and wave functions for HCN/HNC, and a simulation of the (A-tilde)-(X-tilde) emission spectrum

    Science.gov (United States)

    Bowman, Joel M.; Gazdy, Bela; Bentley, Joseph A.; Lee, Timothy J.; Dateo, Christopher E.

    1993-01-01

    A potential energy surface for the HCN/HNC system which is a fit to extensive, high-quality ab initio, coupled-cluster calculations is presented. All HCN and HNC states with energies below the energy of the first delocalized state are reported and characterized. Vibrational transition energies are compared with all available experimental data on HCN and HNC, including high CH-overtone states up to 23,063/cm. A simulation of the (A-tilde)-(X-tilde) stimulated emission pumping (SEP) spectrum is also reported, and the results are compared to experiment. Franck-Condon factors are reported for odd bending states of HCN, with one quantum of vibrational angular momentum, in order to compare with the recent assignment by Jonas et al. (1992), on the basis of axis-switching arguments of a number of previously unassigned states in the SEP spectrum.

  9. Free energy landscape of dissociative adsorption of methane on ideal and defected graphene from ab initio simulations

    Science.gov (United States)

    Wlazło, M.; Majewski, J. A.

    2018-03-01

    We study the dissociative adsorption of methane at the surface of graphene. Free energy profiles, which include activation energies for different steps of the reaction, are computed from constrained ab initio molecular dynamics. At 300 K, the reaction barriers are much lower than experimental bond dissociation energies of gaseous methane, strongly indicating that the graphene surface acts as a catalyst of methane decomposition. On the other hand, the barriers are still much higher than on the nickel surface. Methane dissociation therefore occurs at a higher rate on nickel than on graphene. This reaction is a prerequisite for graphene growth from a precursor gas. Thus, the growth of the first monolayer should be a fast and efficient process while subsequent layers grow at a diminished rate and in a more controllable manner. Defects may also influence reaction energetics. This is evident from our results, in which simple defects (Stone-Wales defect and nitrogen substitution) lead to different free energy landscapes at both dissociation and adsorption steps of the process.

  10. On the use of symmetry in the ab initio quantum mechanical simulation of nanotubes and related materials.

    Science.gov (United States)

    Noel, Yves; D'arco, Philippe; Demichelis, Raffaella; Zicovich-Wilson, Claudio M; Dovesi, Roberto

    2010-03-01

    Nanotubes can be characterized by a very high point symmetry, comparable or even larger than the one of the most symmetric crystalline systems (cubic, 48 point symmetry operators). For example, N = 2n rototranslation symmetry operators connect the atoms of the (n,0) nanotubes. This symmetry is fully exploited in the CRYSTAL code. As a result, ab initio quantum mechanical large basis set calculations of carbon nanotubes containing more than 150 atoms in the unit cell become very cheap, because the irreducible part of the unit cell reduces to two atoms only. The nanotube symmetry is exploited at three levels in the present implementation. First, for the automatic generation of the nanotube structure (and then of the input file for the SCF calculation) starting from a two-dimensional structure (in the specific case, graphene). Second, the nanotube symmetry is used for the calculation of the mono- and bi-electronic integrals that enter into the Fock (Kohn-Sham) matrix definition. Only the irreducible wedge of the Fock matrix is computed, with a saving factor close to N. Finally, the symmetry is exploited for the diagonalization, where each irreducible representation is separately treated. When M atomic orbitals per carbon atom are used, the diagonalization computing time is close to Nt, where t is the time required for the diagonalization of each 2M x 2M matrix. The efficiency and accuracy of the computational scheme is documented. (c) 2009 Wiley Periodicals, Inc.

  11. Elucidating the breathing of the metal-organic framework MIL-53(Sc) with ab initio molecular dynamics simulations and in situ X-ray powder diffraction experiments.

    Science.gov (United States)

    Chen, Linjiang; Mowat, John P S; Fairen-Jimenez, David; Morrison, Carole A; Thompson, Stephen P; Wright, Paul A; Düren, Tina

    2013-10-23

    Ab initio molecular dynamics (AIMD) simulations have been used to predict structural transitions of the breathing metal-organic framework (MOF) MIL-53(Sc) in response to changes in temperature over the range 100-623 K and adsorption of CO2 at 0-0.9 bar at 196 K. The method has for the first time been shown to predict successfully both temperature-dependent structural changes and the structural response to variable sorbate uptake of a flexible MOF. AIMD employing dispersion-corrected density functional theory accurately simulated the experimentally observed closure of MIL-53(Sc) upon solvent removal and the transition of the empty MOF from the closed-pore phase to the very-narrow-pore phase (symmetry change from P2(1)/c to C2/c) with increasing temperature, indicating that it can directly take into account entropic as well as enthalpic effects. We also used AIMD simulations to mimic the CO2 adsorption of MIL-53(Sc) in silico by allowing the MIL-53(Sc) framework to evolve freely in response to CO2 loadings corresponding to the two steps in the experimental adsorption isotherm. The resulting structures enabled the structure determination of the two CO2-containing intermediate and large-pore phases observed by experimental synchrotron X-ray diffraction studies with increasing CO2 pressure; this would not have been possible for the intermediate structure via conventional methods because of diffraction peak broadening. Furthermore, the strong and anisotropic peak broadening observed for the intermediate structure could be explained in terms of fluctuations of the framework predicted by the AIMD simulations. Fundamental insights from the molecular-level interactions further revealed the origin of the breathing of MIL-53(Sc) upon temperature variation and CO2 adsorption. These simulations illustrate the power of the AIMD method for the prediction and understanding of the behavior of flexible microporous solids.

  12. Structural, electronic and magnetic properties of LaCr2Si2C: Ab initio calculation, mean field approximation and Monte-Carlo simulation

    Science.gov (United States)

    Endichi, A.; Zaari, H.; Benyoussef, A.; El Kenz, A.

    2018-06-01

    The magnetic behavior of LaCr2Si2C compound is investigated in this work, using first principle methods, Monte Carlo simulation (MCS) and mean field approximation (MFA). The structural, electronic and magnetic properties are described using ab initio method in the framework of the Generalized Gradient Approximation (GGA), and the Full Potential-Linearized Augmented Plane Wave (FP-LAPW) method implemented in the WIEN2K packages. We have also computed the coupling terms between magnetic atoms which are used in Hamiltonian model. A theoretical study realized by mean field approximation and Monte Carlo Simulation within the Ising model is used to more understand the magnetic properties of this compound. Thereby, our results showed a ferromagnetic ordering of the Cr magnetic moments below the Curie temperature of 30 K (Tc magnetization, the energy, the specific heat and the susceptibility. This material shows the small sign of supra-conductivity; and future researches could be focused to enhance the transport and magnetic properties of this system.

  13. Hydration and Ion Pairing in Aqueous Mg2+ and Zn2+ Solutions: Force-Field Description Aided by Neutron Scattering Experiments and Ab Initio Molecular Dynamics Simulations.

    Science.gov (United States)

    Duboué-Dijon, Elise; Mason, Philip E; Fischer, Henry E; Jungwirth, Pavel

    2018-04-05

    Magnesium and zinc dications possess the same charge and have an almost identical size, yet they behave very differently in aqueous solutions and play distinct biological roles. It is thus crucial to identify the origins of such different behaviors and to assess to what extent they can be captured by force-field molecular dynamics simulations. In this work, we combine neutron scattering experiments in a specific mixture of H 2 O and D 2 O (the so-called null water) with ab initio molecular dynamics simulations to probe the difference in the hydration structure and ion-pairing properties of chloride solutions of the two cations. The obtained data are used as a benchmark to develop a scaled-charge force field for Mg 2+ that includes electronic polarization in a mean field way. We show that using this electronic continuum correction we can describe aqueous magnesium chloride solutions well. However, in aqueous zinc chloride specific interaction terms between the ions need to be introduced to capture ion pairing quantitatively.

  14. Excited state non-adiabatic dynamics of the smallest polyene, trans 1,3-butadiene. II. Ab initio multiple spawning simulations.

    Science.gov (United States)

    Glover, William J; Mori, Toshifumi; Schuurman, Michael S; Boguslavskiy, Andrey E; Schalk, Oliver; Stolow, Albert; Martínez, Todd J

    2018-04-28

    The excited state non-adiabatic dynamics of the smallest polyene, trans 1,3-butadiene (BD), has long been the subject of controversy due to its strong coupling, ultrafast time scales and the difficulties that theory faces in describing the relevant electronic states in a balanced fashion. Here we apply Ab Initio Multiple Spawning (AIMS) using state-averaged complete active space multistate second order perturbation theory [SA-3-CAS(4/4)-MSPT2] which describes both static and dynamic electron correlation effects, providing a balanced description of both the initially prepared bright 1 1 B u (ππ*) state and non-adiabatically coupled dark 2 1 A g state of BD. Importantly, AIMS allows for on-the-fly calculations of experimental observables. We validate our approach by directly simulating the time resolved photoelectron-photoion coincidence spectroscopy results presented in Paper I [A. E. Boguslavskiy et al., J. Chem. Phys. 148, 164302 (2018)], demonstrating excellent agreement with experiment. Our simulations reveal that the initial excitation to the 1 1 B u state rapidly evolves via wavepacket dynamics that follow both bright- and dark-state pathways as well as mixtures of these. In order to test the sensitivity of the AIMS results to the relative ordering of states, we considered two hypothetical scenarios biased toward either the bright 1 B u or the dark 2 1 A g state. In contrast with AIMS/SA-3-CAS(4/4)-MSPT2 simulations, neither of these scenarios yields favorable agreement with experiment. Thus, we conclude that the excited state non-adiabatic dynamics in BD involves both of these ultrafast pathways.

  15. Excited state non-adiabatic dynamics of the smallest polyene, trans 1,3-butadiene. II. Ab initio multiple spawning simulations

    Science.gov (United States)

    Glover, William J.; Mori, Toshifumi; Schuurman, Michael S.; Boguslavskiy, Andrey E.; Schalk, Oliver; Stolow, Albert; Martínez, Todd J.

    2018-04-01

    The excited state non-adiabatic dynamics of the smallest polyene, trans 1,3-butadiene (BD), has long been the subject of controversy due to its strong coupling, ultrafast time scales and the difficulties that theory faces in describing the relevant electronic states in a balanced fashion. Here we apply Ab Initio Multiple Spawning (AIMS) using state-averaged complete active space multistate second order perturbation theory [SA-3-CAS(4/4)-MSPT2] which describes both static and dynamic electron correlation effects, providing a balanced description of both the initially prepared bright 11Bu (ππ*) state and non-adiabatically coupled dark 21Ag state of BD. Importantly, AIMS allows for on-the-fly calculations of experimental observables. We validate our approach by directly simulating the time resolved photoelectron-photoion coincidence spectroscopy results presented in Paper I [A. E. Boguslavskiy et al., J. Chem. Phys. 148, 164302 (2018)], demonstrating excellent agreement with experiment. Our simulations reveal that the initial excitation to the 11Bu state rapidly evolves via wavepacket dynamics that follow both bright- and dark-state pathways as well as mixtures of these. In order to test the sensitivity of the AIMS results to the relative ordering of states, we considered two hypothetical scenarios biased toward either the bright 1Bu or the dark 21Ag state. In contrast with AIMS/SA-3-CAS(4/4)-MSPT2 simulations, neither of these scenarios yields favorable agreement with experiment. Thus, we conclude that the excited state non-adiabatic dynamics in BD involves both of these ultrafast pathways.

  16. Molecular dynamics simulation, ab initio calculation, and size-selected anion photoelectron spectroscopy study of initial hydration processes of calcium chloride.

    Science.gov (United States)

    He, Zhili; Feng, Gang; Yang, Bin; Yang, Lijiang; Liu, Cheng-Wen; Xu, Hong-Guang; Xu, Xi-Ling; Zheng, Wei-Jun; Gao, Yi Qin

    2018-06-14

    To understand the initial hydration processes of CaCl 2 , we performed molecular simulations employing the force field based on the theory of electronic continuum correction with rescaling. Integrated tempering sampling molecular dynamics were combined with ab initio calculations to overcome the sampling challenge in cluster structure search and refinement. The calculated vertical detachment energies of CaCl 2 (H 2 O) n - (n = 0-8) were compared with the values obtained from photoelectron spectra, and consistency was found between the experiment and computation. Separation of the Cl-Ca ion pair is investigated in CaCl 2 (H 2 O) n - anions, where the first Ca-Cl ionic bond required 4 water molecules, and both Ca-Cl bonds are broken when the number of water molecules is larger than 7. For neutral CaCl 2 (H 2 O) n clusters, breaking of the first Ca-Cl bond starts at n = 5, and 8 water molecules are not enough to separate the two ion pairs. Comparing with the observations on magnesium chloride, it shows that separating one ion pair in CaCl 2 (H 2 O) n requires fewer water molecules than those for MgCl 2 (H 2 O) n . Coincidentally, the solubility of calcium chloride is higher than that of magnesium chloride in bulk solutions.

  17. Effects of spin orbital coupling on atomic and electronic structures in Al2Cu and Al2Au crystal and liquid phases via ab initio molecular dynamics simulations

    International Nuclear Information System (INIS)

    Wang, Y.; Lu, Y.H.; Wang, X.D.; Cao, Q.P.; Zhang, D.X.; Jiang, J.Z.

    2014-01-01

    Highlights: • The SOC effect affects the cohesion energy of crystal phase. • The effect of SOC was reduced due to random local atomic structures in liquids. • The local geometrical structures also affect the melting points. • Both SOC effect and local atomic structures are important for melting point difference. - Abstract: The origin of different melting points between Al 2 Cu and Al 2 Au has been studied using ab initio molecular dynamics simulations. Cohesive energy, electronic structures and structure information of both crystal and liquid phases have been analyzed. It is found that spin orbital coupling (SOC) plays an important role on the cohesive energy of crystal phase, consistent with the different melting points of these two alloys. Whereas, it seems that SOC has no effect on the formation energy and structure of liquid phase. Possible mechanism of reduced SOC effect at liquid phase is proposed. Our results are helpful to understand the glass formation ability difference between Al 2 Cu and Al 2 Au

  18. Strong influence of coadsorbate interaction on CO desorption dynamics on Ru(0001) probed by ultrafast x-ray spectroscopy and ab initio simulations

    Energy Technology Data Exchange (ETDEWEB)

    Xin, H. [SLAC National Accelerator Lab., Menlo Park, CA (United States); Stanford Univ., Stanford, CA (United States); LaRue, J. [SLAC National Accelerator Lab., Menlo Park, CA (United States); Oberg, H. [Stockholm Univ., Stockholm (Sweden); Beye, M. [SLAC National Accelerator Lab., Menlo Park, CA (United States); Helmholtz Zentrum Berlin fur Materialien und Energie GmbH, Berlin (Germany); Dell' Angela, M. [Univ. of Hamburg and Center for Free Electron Laser Science, Hamburg (Germany); Turner, J. J. [SLAC National Accelerator Lab., Menlo Park, CA (United States); Gladh, J. [Stockholm Univ., Stockholm (Sweden); Ng, M. L. [SLAC National Accelerator Lab., Menlo Park, CA (United States); Sellberg, J. A. [SLAC National Accelerator Lab., Menlo Park, CA (United States); Helmholtz Zentrum Berlin fur Materialien und Energie GmbH, Berlin (Germany); Kaya, S. [SLAC National Accelerator Lab., Menlo Park, CA (United States); Mercurio, G. [Univ. of Hamburg and Center for Free Electron Laser Science, Hamburg (Germany); Hieke, F. [Univ. of Hamburg and Center for Free Electron Laser Science, Hamburg (Germany); Nordlund, D. [SLAC National Accelerator Lab., Menlo Park, CA (United States); Schlotter, W. F. [SLAC National Accelerator Lab., Menlo Park, CA (United States); Dakovski, G. L. [SLAC National Accelerator Lab., Menlo Park, CA (United States); Minitti, M. P. [SLAC National Accelerator Lab., Menlo Park, CA (United States); Fohlisch, A. [Helmholtz Zentrum Berlin fur Materialien und Energie GmbH, Berlin (Germany); Univ. Potsdam, Potsdam (Germany); Wolf, M. [Fritz-Haber Institute of the Max-Planck-Society, Berlin (Germany); Wurth, W. [Univ. of Hamburg and Center for Free Electron Laser Science, Hamburg (Germany); DESY Photon Science, Hamburg (Germany); Ogasawara, H. [SLAC National Accelerator Lab., Menlo Park, CA (United States); Norskov, J. K. [SLAC National Accelerator Lab., Menlo Park, CA (United States); Stanford Univ., Stanford, CA (United States); Ostrom, H. [Stockholm Univ., Stockholm (Sweden); Pettersson, L. G. M. [Stockholm Univ., Stockholm (Sweden); Nilsson, A. [SLAC National Accelerator Lab., Menlo Park, CA (United States); Stockholm Univ., Stockholm (Sweden); Ablid-Pedersen, F. [SLAC National Accelerator Lab., Menlo Park, CA (United States)

    2015-04-16

    We show that coadsorbed oxygen atoms have a dramatic influence on the CO desorption dynamics from Ru(0001). In contrast to the precursor-mediated desorption mechanism on Ru(0001), the presence of surface oxygen modifies the electronic structure of Ru atoms such that CO desorption occurs predominantly via the direct pathway. This phenomenon is directly observed in an ultrafast pump-probe experiment using a soft x-ray free-electron laser to monitor the dynamic evolution of the valence electronic structure of the surface species. This is supported with the potential of mean force along the CO desorption path obtained from density-functional theory calculations. Charge density distribution and frozen-orbital analysis suggest that the oxygen-induced reduction of the Pauli repulsion, and consequent increase of the dative interaction between the CO 5σ and the charged Ru atom, is the electronic origin of the distinct desorption dynamics. Ab initio molecular dynamics simulations of CO desorption from Ru(0001) and oxygen-coadsorbed Ru(0001) provide further insights into the surface bond-breaking process.

  19. Simulation of the microstructural evolution under irradiation of dilute Fe-CuNiMnSi alloys by atomic kinetic monte Carlo model based on ab initio data

    International Nuclear Information System (INIS)

    Vincent, E.; Domain, C.; Vincent, E.; Becquart, C.S.

    2008-01-01

    Full text of publication follows. The embrittlement and the hardening of pressure vessel steels under radiation has been correlated with the presence solutes such as Cu, Ni, Mn and Si. Indeed it has been observed that under irradiation, these solutes tend to gather to form more or less dilute clusters. The interactions of these solutes with radiation induced point defects thus need to be characterised properly in order to understand the elementary mechanisms behind the formation of these clusters. Ab initio calculations based on the density functional theory have been performed to determine the interactions of point defects (vacancies as well as interstitials) with solute atoms in dilute FeX alloys (X Cu, Mn, Ni or Si) in order to build a database used to parameterize an atomic kinetic Monte Carlo model. The model has been applied to simulate thermal ageing as well as irradiation conditions in dilute Fe-CuNiMnSi alloys. Results obtained with this model will be presented. (authors)

  20. Stimulated Raman signals at conical intersections: Ab initio surface hopping simulation protocol with direct propagation of the nuclear wave function

    Energy Technology Data Exchange (ETDEWEB)

    Kowalewski, Markus, E-mail: mkowalew@uci.edu; Mukamel, Shaul, E-mail: smukamel@uci.edu [Department of Chemistry, University of California, Irvine, California 92697-2025 (United States)

    2015-07-28

    Femtosecond Stimulated Raman Spectroscopy (FSRS) signals that monitor the excited state conical intersections dynamics of acrolein are simulated. An effective time dependent Hamiltonian for two C—H vibrational marker bands is constructed on the fly using a local mode expansion combined with a semi-classical surface hopping simulation protocol. The signals are obtained by a direct forward and backward propagation of the vibrational wave function on a numerical grid. Earlier work is extended to fully incorporate the anharmonicities and intermode couplings.

  1. Stimulated Raman signals at conical intersections: Ab initio surface hopping simulation protocol with direct propagation of the nuclear wave function

    International Nuclear Information System (INIS)

    Kowalewski, Markus; Mukamel, Shaul

    2015-01-01

    Femtosecond Stimulated Raman Spectroscopy (FSRS) signals that monitor the excited state conical intersections dynamics of acrolein are simulated. An effective time dependent Hamiltonian for two C—H vibrational marker bands is constructed on the fly using a local mode expansion combined with a semi-classical surface hopping simulation protocol. The signals are obtained by a direct forward and backward propagation of the vibrational wave function on a numerical grid. Earlier work is extended to fully incorporate the anharmonicities and intermode couplings

  2. Ab initio pseudopotential theory

    International Nuclear Information System (INIS)

    Yin, M.T.; Cohen, M.L.

    1982-01-01

    The ab initio norm-conserving pseudopotential is generated from a reference atomic configuration in which the pseudoatomic eigenvalues and wave functions outside the core region agree with the corresponding ab initio all-electron results within the density-functional formalism. This paper explains why such pseudopotentials accurately reproduce the all-electron results in both atoms and in multiatomic systems. In particular, a theorem is derived to demonstrate the energy- and perturbation-independent properties of ab initio pseudopotentials

  3. Ab initio determination of effective electron-phonon coupling factor in copper

    Science.gov (United States)

    Ji, Pengfei; Zhang, Yuwen

    2016-04-01

    The electron temperature Te dependent electron density of states g (ε), Fermi-Dirac distribution f (ε), and electron-phonon spectral function α2 F (Ω) are computed as prerequisites before achieving effective electron-phonon coupling factor Ge-ph. The obtained Ge-ph is implemented into a molecular dynamics (MD) and two-temperature model (TTM) coupled simulation of femtosecond laser heating. By monitoring temperature evolutions of electron and lattice subsystems, the result utilizing Ge-ph from ab initio calculation shows a faster decrease of Te and increase of Tl than those using Ge-ph from phenomenological treatment. The approach of calculating Ge-ph and its implementation into MD-TTM simulation is applicable to other metals.

  4. Quasielastic neutron scattering measurements and ab initio MD-simulations on single ion motions in molten NaF

    Energy Technology Data Exchange (ETDEWEB)

    Demmel, F. [ISIS Facility, Rutherford Appleton Laboratory, Didcot OX11 0QX (United Kingdom); Mukhopadhyay, S. [ISIS Facility, Rutherford Appleton Laboratory, Didcot OX11 0QX (United Kingdom); Department of Materials, Imperial College London, Exhibition Road, London SW7 2AZ (United Kingdom)

    2016-01-07

    The ionic stochastic motions in the molten alkali halide NaF are investigated by quasielastic neutron scattering and first principles molecular dynamics simulation. Quasielastic neutron scattering was employed to extract the diffusion behavior of the sodium ions in the melt. An extensive first principles based simulation on a box of up to 512 particles has been performed to complement the experimental data. From that large box, a smaller 64-particle box has then been simulated over a runtime of 60 ps. A good agreement between calculated and neutron data on the level of spectral shape has been obtained. The obtained sodium diffusion coefficients agree very well. The simulation predicts a fluorine diffusion coefficient similar to the sodium one. Applying the Nernst-Einstein equation, a remarkable large cross correlation between both ions can be deduced. The velocity cross correlations demonstrate a positive correlation between the ions over a period of 0.1 ps. That strong correlation is evidence that the unlike ions do not move completely statistically independent and have a strong association over a short period of time.

  5. Conformational Change in the Mechanism of Inclusion of Ketoprofen in β-Cyclodextrin: NMR Spectroscopy, Ab Initio Calculations, Molecular Dynamics Simulations, and Photoreactivity.

    Science.gov (United States)

    Guzzo, T; Mandaliti, W; Nepravishta, R; Aramini, A; Bodo, E; Daidone, I; Allegretti, M; Topai, A; Paci, M

    2016-10-11

    Inclusion of drugs in cyclodextrins (CDs) is a recognized tool for modifying several properties such as solubility, stability, bioavailability, and so on. The photoreactive behavior of the β-CD/ketoprofen (KP) complex upon UV exposure showed a significant increase in photodecarboxylation, whereas the secondary degradation products by hydroxylation of the benzophenone moiety were inhibited. The results may account for an improvement of KP photophysical properties upon inclusion, thus better fostering its topical use. To correlate the structural details of the inclusion with these results, an NMR spectroscopic study of KP upon inclusion in β-CD was performed. Effects of the magnetically anisotropic centers of KP, changing their orientations upon inclusion and giving chemical shift variations, were specifically correlated with the results of the molecular dynamic simulations and ab initio calculations. In the large variety of papers focusing on the structural analysis of β-CD complexes, this work represents one of the few examples in which a detailed analysis of these simultaneous upfield-downfield NMR shifts of the same aromatic molecule upon inclusion is reported. Interestingly, the results demonstrate that the observed upfield and downfield shifts upon inclusion are not related to any direct magnetic role of β-CD. The conformational change of KP upon the inclusion process consists of a slight reduction in the angle between the two phenyl rings and in a remarkable reduction in the mobility of the carboxyl group, the latter being one of the main contributions to the NMR resonance shifts. These structural details help in understanding the features of the inclusion complex and, eventually, the driving force for its formation.

  6. Proton transfer through hydrogen bonds in two-dimensional water layers: A theoretical study based on ab initio and quantum-classical simulations

    International Nuclear Information System (INIS)

    Bankura, Arindam; Chandra, Amalendu

    2015-01-01

    The dynamics of proton transfer (PT) through hydrogen bonds in a two-dimensional water layer confined between two graphene sheets at room temperature are investigated through ab initio and quantum-classical simulations. The excess proton is found to be mostly solvated as an Eigen cation where the hydronium ion donates three hydrogen bonds to the neighboring water molecules. In the solvation shell of the hydronium ion, the three coordinated water molecules with two donor hydrogen bonds are found to be properly presolvated to accept a proton. Although no hydrogen bond needs to be broken for transfer of a proton to such presolvated water molecules from the hydronium ion, the PT rate is still found to be not as fast as it is for one-dimensional chains. Here, the PT is slowed down as the probability of finding a water with two donor hydrogen bonds in the solvation shell of the hydronium ion is found to be only 25%-30%. The hydroxide ion is found to be solvated mainly as a complex anion where it accepts four H-bonds through its oxygen atom and the hydrogen atom of the hydroxide ion remains free all the time. Here, the presolvation of the hydroxide ion to accept a proton requires that one of its hydrogen bonds is broken and the proton comes from a neighboring water molecule with two acceptor and one donor hydrogen bonds. The coordination number reduction by breaking of a hydrogen bond is a slow process, and also the population of water molecules with two acceptor and one donor hydrogen bonds is only 20%-25% of the total number of water molecules. All these factors together tend to slow down the hydroxide ion migration rate in two-dimensional water layers compared to that in three-dimensional bulk water

  7. The dissociation mechanism and thermodynamic properties of HCl(aq) in hydrothermal fluids (to 700 °C, 60 kbar) by ab initio molecular dynamics simulations

    Science.gov (United States)

    Mei, Yuan; Liu, Weihua; Brugger, Joël; Sherman, David M.; Gale, Julian D.

    2018-04-01

    HCl is one of the most significant volatiles in the Earth's crust. It is well established that chloride activity and acidity (pH) play important roles in controlling the solubility of metals in aqueous hydrothermal fluids. Thus, quantifying the dissociation of HCl in aqueous solutions over a wide range of temperature and pressure is crucial for the understanding and numerical modeling of element mobility in hydrothermal fluids. Here we have conducted ab initio molecular dynamics (MD) simulations to investigate the mechanism of HCl(aq) dissociation and to calculate the thermodynamic properties for the dissociation reaction at 25-700 °C, 1 bar to 60 kbar, i.e. including high temperature and pressure conditions that are geologically important, but difficult to investigate via experiments. Our results predict that HCl(aq) tends to associate with increasing temperature, and dissociate with increasing pressure. In particular, HCl(aq) is highly dissociated at extremely high pressures, even at high temperatures (e.g., 60 kbar, 600-700 °C). At 25 °C, the calculated logKd values (6.79 ± 0.81) are close to the value (7.0) recommended by IUPAC (International Union of Pure and Applied Chemistry) and some previous experimental and theoretical studies (Simonson et al.., 1990; Sulpizi and Sprik, 2008, 2010). The MD simulations indicate full dissociation of HCl at low temperature; in contrast, some experiments were interpreted assuming significant association at high HCl concentrations (≥1 m HCltot) even at room T (logKd ∼0.7; e.g., Ruaya and Seward, 1987; Sretenskaya, 1992; review in Tagirov et al., 1997). This discrepancy is most likely the result of difficulties in the experimental determination of minor (if any) concentration of associated HCl(aq) under ambient conditions, and thus reflects differences in the activity models used for the interpretation of the experiments. With increasing temperature, the discrepancy between our MD results and previous experimental

  8. Ab-initio quantum transport simulation of self-heating in single-layer 2-D materials

    Science.gov (United States)

    Stieger, Christian; Szabo, Aron; Bunjaku, Teutë; Luisier, Mathieu

    2017-07-01

    Through advanced quantum mechanical simulations combining electron transport and phonon transport from first-principles, self-heating effects are investigated in n-type transistors with single-layer MoS2, WS2, and black phosphorus as channel materials. The selected 2-D crystals all exhibit different phonon-limited mobility values, as well as electron and phonon properties, which have a direct influence on the increase in their lattice temperature and on the power dissipated inside their channel as a function of the applied gate voltage and electrical current magnitude. This computational study reveals (i) that self-heating plays a much more important role in 2-D materials than in Si nanowires, (ii) that it could severely limit the performance of 2-D devices at high current densities, and (iii) that black phosphorus appears less sensitive to this phenomenon than transition metal dichalcogenides.

  9. Evidence for a first-order liquid-liquid transition in high-pressure hydrogen from ab initio simulations.

    Science.gov (United States)

    Morales, Miguel A; Pierleoni, Carlo; Schwegler, Eric; Ceperley, D M

    2010-07-20

    Using quantum simulation techniques based on either density functional theory or quantum Monte Carlo, we find clear evidence of a first-order transition in liquid hydrogen, between a low conductivity molecular state and a high conductivity atomic state. Using the temperature dependence of the discontinuity in the electronic conductivity, we estimate the critical point of the transition at temperatures near 2,000 K and pressures near 120 GPa. Furthermore, we have determined the melting curve of molecular hydrogen up to pressures of 200 GPa, finding a reentrant melting line. The melting line crosses the metalization line at 700 K and 220 GPa using density functional energetics and at 550 K and 290 GPa using quantum Monte Carlo energetics.

  10. Structure of layered C[sub 60] on Si(100) surface studied by ab initio and classical molecular dynamics simulations

    Energy Technology Data Exchange (ETDEWEB)

    Kawazoe, Yoshiyuki (Inst. for Materials Research, Tohoku Univ., Sendai (Japan)); Maruyama, Yutaka (Inst. for Materials Research, Tohoku Univ., Sendai (Japan)); Rafii-Tabar, H. (Inst. for Materials Research, Tohoku Univ., Sendai (Japan)); Ikeda, Makoto (Inst. for Materials Research, Tohoku Univ., Sendai (Japan)); Kamiyama, Hiroshi (Inst. for Materials Research, Tohoku Univ., Sendai (Japan)); Ohno, Kaoru (Inst. for Materials Research, Tohoku Univ., Sendai (Japan))

    1993-04-19

    The recent scanning tunnelling microscopy (STM) observations by Hashizume et al. concerning C[sub 60] buckeyballs deposited on an Si(100) surface revealed self-aligned c(4 x 4) and c(4 x 3) structures. Specific stripes on the buckeyballs in the STM images are also reported and this result proves that the buckeyballs on the Si surface are standing still, showing them to be pseudoatoms. A mixed-basis, all-electron calculation with the Car-Parinnello formalism has been introduced and performed to obtain a detailed understanding of the electronic states and dynamics of a single buckeyball. Based on the knowledge concerning a single buckeyball, a band structure calculation using the same formalism has been carried out and the experimental results have been explained clearly. A classical molecular dynamics simulation has also been performed to obtain the dynamics of the buckeyball motion on the Si surface. (orig.)

  11. Phase diagrams from ab-initio calculations: Re-W and Fe-B

    Energy Technology Data Exchange (ETDEWEB)

    Hammerschmidt, Thomas; Bialon, Arthur; Palumbo, Mauro; Fries, Suzana G.; Drautz, Ralf [ICAMS, Ruhr-Universitaet Bochum (Germany)

    2011-07-01

    The CALPHAD (CaLculation of Phase Diagrams) method relies on Gibbs energy databases and is of limited predictive power in cases where only limited experimental data is available for constructing the Gibbs energy databases. This is problematic for, e.g., the calculation of the phase transformation kinetics within phase field simulations that not only require the thermodynamic equilibrium data but also information on metastable phases. Such information is difficult to obtain directly from experiment but ab-initio calculations may supplement experimental databases as they comprise metastable phases and arbitrary chemical compositions. We present simulations for two prototypical systems: Re-W and Fe-B. For both systems we calculate the heat of formation for an extensive set of structures using ab-initio calculations and employ the total energies in CALPHAD in order to determine the corresponding phase diagrams. We account for the configurational entropy within the Bragg-Williams approximation and neglect the phenomenological excess-term that is commonly used in CALPHAD as well as the contribution of phonons and electronic excitations to the free energy. According to our calculations the complex intermetallic phases in Re-W are stabilized by the configurational entropy. For Fe-B, we calculate metastable and stable phase diagrams including recently predicted new stable phases.

  12. Simulation of C. elegans thermotactic behavior in a linear thermal gradient using a simple phenomenological motility model.

    Science.gov (United States)

    Matsuoka, Tomohiro; Gomi, Sohei; Shingai, Ryuzo

    2008-01-21

    The nematode Caenorhabditis elegans has been reported to exhibit thermotaxis, a sophisticated behavioral response to temperature. However, there appears to be some inconsistency among previous reports. The results of population-level thermotaxis investigations suggest that C. elegans can navigate to the region of its cultivation temperature from nearby regions of higher or lower temperature. However, individual C. elegans nematodes appear to show only cryophilic tendencies above their cultivation temperature. A Monte-Carlo style simulation using a simple individual model of C. elegans provides insight into clarifying apparent inconsistencies among previous findings. The simulation using the thermotaxis model that includes the cryophilic tendencies, isothermal tracking and thermal adaptation was conducted. As a result of the random walk property of locomotion of C. elegans, only cryophilic tendencies above the cultivation temperature result in population-level thermophilic tendencies. Isothermal tracking, a period of active pursuit of an isotherm around regions of temperature near prior cultivation temperature, can strengthen the tendencies of these worms to gather around near-cultivation-temperature regions. A statistical index, the thermotaxis (TTX) L-skewness, was introduced and was useful in analyzing the population-level thermotaxis of model worms.

  13. An ab initio molecular

    Indian Academy of Sciences (India)

    mechanisms of two molecular crystals: An ab initio molecular dynamics ... for Computation in Molecular and Materials Science and Department of Chemistry, School of ..... NSAF Foundation of National Natural Science Foun- ... Matter 14 2717.

  14. SEISMIC SIMULATIONS USING PARALLEL COMPUTING AND THREE-DIMENSIONAL EARTH MODELS TO IMPROVE NUCLEAR EXPLOSION PHENOMENOLOGY AND MONITORING

    Energy Technology Data Exchange (ETDEWEB)

    Rodgers, A; Matzel, E; Pasyanos, M; Petersson, A; Sjogreen, B; Bono, C; Vorobiev, O; Antoun, T; Walter, W; Myers, S; Lomov, I

    2008-07-07

    The development of accurate numerical methods to simulate wave propagation in three-dimensional (3D) earth models and advances in computational power offer exciting possibilities for modeling the motions excited by underground nuclear explosions. This presentation will describe recent work to use new numerical techniques and parallel computing to model earthquakes and underground explosions to improve understanding of the wave excitation at the source and path-propagation effects. Firstly, we are using the spectral element method (SEM, SPECFEM3D code of Komatitsch and Tromp, 2002) to model earthquakes and explosions at regional distances using available 3D models. SPECFEM3D simulates anelastic wave propagation in fully 3D earth models in spherical geometry with the ability to account for free surface topography, anisotropy, ellipticity, rotation and gravity. Results show in many cases that 3D models are able to reproduce features of the observed seismograms that arise from path-propagation effects (e.g. enhanced surface wave dispersion, refraction, amplitude variations from focusing and defocusing, tangential component energy from isotropic sources). We are currently investigating the ability of different 3D models to predict path-specific seismograms as a function of frequency. A number of models developed using a variety of methodologies are available for testing. These include the WENA/Unified model of Eurasia (e.g. Pasyanos et al 2004), the global CUB 2.0 model (Shapiro and Ritzwoller, 2002), the partitioned waveform model for the Mediterranean (van der Lee et al., 2007) and stochastic models of the Yellow Sea Korean Peninsula region (Pasyanos et al., 2006). Secondly, we are extending our Cartesian anelastic finite difference code (WPP of Nilsson et al., 2007) to model the effects of free-surface topography. WPP models anelastic wave propagation in fully 3D earth models using mesh refinement to increase computational speed and improve memory efficiency. Thirdly

  15. Ab initio molecular dynamics simulations reveal localization and time evolution dynamics of an excess electron in heterogeneous CO{sub 2}–H{sub 2}O systems

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Ping; Zhao, Jing; Liu, Jinxiang; Zhang, Meng; Bu, Yuxiang, E-mail: byx@sdu.edu.cn [School of Chemistry and Chemical Engineering, Shandong University, Jinan, 250100 (China)

    2014-01-28

    In view of the important implications of excess electrons (EEs) interacting with CO{sub 2}–H{sub 2}O clusters in many fields, using ab initio molecular dynamics simulation technique, we reveal the structures and dynamics of an EE associated with its localization and subsequent time evolution in heterogeneous CO{sub 2}–H{sub 2}O mixed media. Our results indicate that although hydration can increase the electron-binding ability of a CO{sub 2} molecule, it only plays an assisting role. Instead, it is the bending vibrations that play the major role in localizing the EE. Due to enhanced attraction of CO{sub 2}, an EE can stably reside in the empty, low-lying π{sup *} orbital of a CO{sub 2} molecule via a localization process arising from its initial binding state. The localization is completed within a few tens of femtoseconds. After EE trapping, the ∠OCO angle of the core CO{sub 2}{sup −} oscillates in the range of 127°∼142°, with an oscillation period of about 48 fs. The corresponding vertical detachment energy of the EE is about 4.0 eV, which indicates extreme stability of such a CO{sub 2}-bound solvated EE in [CO{sub 2}(H{sub 2}O){sub n}]{sup −} systems. Interestingly, hydration occurs not only on the O atoms of the core CO{sub 2}{sup −} through formation of O⋯H–O H–bond(s), but also on the C atom, through formation of a C⋯H–O H–bond. In the latter binding mode, the EE cloud exhibits considerable penetration to the solvent water molecules, and its IR characteristic peak is relatively red-shifted compared with the former. Hydration on the C site can increase the EE distribution at the C atom and thus reduce the C⋯H distance in the C⋯H–O H–bonds, and vice versa. The number of water molecules associated with the CO{sub 2}{sup −} anion in the first hydration shell is about 4∼7. No dimer-core (C{sub 2}O{sub 4}{sup −}) and core-switching were observed in the double CO{sub 2} aqueous media. This work provides molecular dynamics

  16. Ab initio molecular dynamics simulations reveal localization and time evolution dynamics of an excess electron in heterogeneous CO2-H2O systems.

    Science.gov (United States)

    Liu, Ping; Zhao, Jing; Liu, Jinxiang; Zhang, Meng; Bu, Yuxiang

    2014-01-28

    In view of the important implications of excess electrons (EEs) interacting with CO2-H2O clusters in many fields, using ab initio molecular dynamics simulation technique, we reveal the structures and dynamics of an EE associated with its localization and subsequent time evolution in heterogeneous CO2-H2O mixed media. Our results indicate that although hydration can increase the electron-binding ability of a CO2 molecule, it only plays an assisting role. Instead, it is the bending vibrations that play the major role in localizing the EE. Due to enhanced attraction of CO2, an EE can stably reside in the empty, low-lying π(*) orbital of a CO2 molecule via a localization process arising from its initial binding state. The localization is completed within a few tens of femtoseconds. After EE trapping, the ∠OCO angle of the core CO2 (-) oscillates in the range of 127°∼142°, with an oscillation period of about 48 fs. The corresponding vertical detachment energy of the EE is about 4.0 eV, which indicates extreme stability of such a CO2-bound solvated EE in [CO2(H2O)n](-) systems. Interestingly, hydration occurs not only on the O atoms of the core CO2 (-) through formation of O⋯H-O H-bond(s), but also on the C atom, through formation of a C⋯H-O H-bond. In the latter binding mode, the EE cloud exhibits considerable penetration to the solvent water molecules, and its IR characteristic peak is relatively red-shifted compared with the former. Hydration on the C site can increase the EE distribution at the C atom and thus reduce the C⋯H distance in the C⋯H-O H-bonds, and vice versa. The number of water molecules associated with the CO2 (-) anion in the first hydration shell is about 4∼7. No dimer-core (C2O4 (-)) and core-switching were observed in the double CO2 aqueous media. This work provides molecular dynamics insights into the localization and time evolution dynamics of an EE in heterogeneous CO2-H2O media.

  17. Realization of prediction of materials properties by ab initio ...

    Indian Academy of Sciences (India)

    Unknown

    alization of the results of ab initio molecular dynamics simulation on atom insertion process to C60 and to carbon nanotube ... micro-clusters to estimate absolute highest occupied mo- .... To analyse the observed properties theoretically,.

  18. Ab Initio Predictions of Structures and Densities of Energetic Solids

    National Research Council Canada - National Science Library

    Rice, Betsy M; Sorescu, Dan C

    2004-01-01

    We have applied a powerful simulation methodology known as ab initio crystal prediction to assess the ability of a generalized model of CHNO intermolecular interactions to predict accurately crystal...

  19. Ab initio model of porous periclase

    International Nuclear Information System (INIS)

    Drummond, Neil D.; Swift, Damian C.; Ackland, Graeme J.

    2004-01-01

    A two-phase equilibrium equation of state (EOS) for periclase (MgO) was constructed using ab initio quantum mechanics, including a rigorous calculation of quasiharmonic phonon modes. Much of the shock wave data reported for periclase is on porous material. We compared the theoretical EOS with porous data using a simple 'snowplough' treatment and also a model using finite equilibration rates suitable for continuum mechanics simulations. (This model has been applied previously to various heterogeneous explosives as well as other porous materials.) The results were consistent and matched the data well at pressures above the regime affected by strength - and ramp-wave formation - during compaction. Ab initio predictions of the response of porous material have been cited recently as a novel and advanced capability; we feel that this is a fairly routine extension to established ab initio techniques

  20. Phenomenology and homeopathy.

    Science.gov (United States)

    Whitmarsh, Tom

    2013-07-01

    There is a great overlap between the way of seeing the world in clinical homeopathy and in the technical philosophical system known as phenomenology. A knowledge of phenomenologic principles reveals Hahnemann to have been an unwitting phenomenologist. The ideas of phenomenology as applied to medicine show that homeopathy is the ideal medical system to fulfill the goals of coming ever closer to true patient concerns and experience of illness. Copyright © 2013 The Faculty of Homeopathy. Published by Elsevier Ltd. All rights reserved.

  1. Phenomenology dependent timescales

    International Nuclear Information System (INIS)

    Ouzounian, G.

    2002-01-01

    As required by the French act, Dec. 1991, construction projects for disposing of radioactive wastes have to be submitted to the Parliament by 2006. One of the most important points to allow for a decision at this time will be to gain confidence. The major difficulty in such a technical and societal project is to be able to carry out a demonstration of the safety ver timescales which are out of the scope of any experiment. Among the arguments involved for the safety case are a series of simulations which objective is to assess the level of safety which can be reached, and its robustness to various internal defects (construction of the drifts, welding of canisters...) or external events (intrusion with deep boreholes, climate change, faulting...). Confidence in the simulations can be achieved if they are transparent, based on well understood processes. However, the complexity of the disposal system is such that temptation was great by the past to simplify the models, with a poor level of reporting on justifications, thus leading to what has been described as black-box models. In the frame of the demonstration to be brought out for 2006, ANDRA has developed an approach consisting first to describe and analyse all the processes occurring over time and space in the repository. Once this type of information has been gathered in a structured way, then further analyses leading to abstractions, simplifications can be performed in order to facilitate simulations as required for the safety demonstration. The first stage of the approach has been called the phenomenological analysis of the repository situations PARS). This work gives rise to a reference book in which our knowledge has been reported before being used for the safety demonstration. If also represent a reference for all technical and scientific knowledge based applications, such as digital modeling which is the basis for simulations, the repository design, the reversibility study, including the definition of a

  2. Phenomenological scattering-rate model for the simulation of the current density and emission power in mid-infrared quantum cascade lasers

    Energy Technology Data Exchange (ETDEWEB)

    Kurlov, S. S. [Department of Physics, Humboldt-Universität zu Berlin, Newtonstraße 15, 12489 Berlin (Germany); Institute of Semiconductor Physics, National Academy of Sciences, pr. Nauki 45, Kiev-03028 (Ukraine); Flores, Y. V.; Elagin, M.; Semtsiv, M. P.; Masselink, W. T. [Department of Physics, Humboldt-Universität zu Berlin, Newtonstraße 15, 12489 Berlin (Germany); Schrottke, L.; Grahn, H. T. [Paul-Drude-Institut für Festkörperelektronik, Hausvogteiplatz 5–7, 10117 Berlin (Germany); Tarasov, G. G. [Institute of Semiconductor Physics, National Academy of Sciences, pr. Nauki 45, Kiev-03028 (Ukraine)

    2016-04-07

    A phenomenological scattering-rate model introduced for terahertz quantum cascade lasers (QCLs) [Schrottke et al., Semicond. Sci. Technol. 25, 045025 (2010)] is extended to mid-infrared (MIR) QCLs by including the energy dependence of the intersubband scattering rates for energies higher than the longitudinal optical phonon energy. This energy dependence is obtained from a phenomenological fit of the intersubband scattering rates based on published lifetimes of a number of MIR QCLs. In our approach, the total intersubband scattering rate is written as the product of the exchange integral for the squared moduli of the envelope functions and a phenomenological factor that depends only on the transition energy. Using the model to calculate scattering rates and imposing periodical boundary conditions on the current density, we find a good agreement with low-temperature data for current-voltage, power-current, and energy-photon flux characteristics for a QCL emitting at 5.2 μm.

  3. Phenomenology and Meaning Attribution

    African Journals Online (AJOL)

    John Paley. (2017). Phenomenology as Qualitative Research: A Critical Analysis of Meaning Attribution. ... basic philosophical nature of phenomenological meaning and inquiry, and that he not ... In keeping with the title of my book, Researching. Lived Experience ...... a quantitative social science that can make generalizing.

  4. What Is Film Phenomenology?

    NARCIS (Netherlands)

    Hanich, Julian; Ferencz-Flatz, Christian

    2016-01-01

    In this article Christian Ferencz-Flatz and I try to give an answer to the question what film phenomenology actually is. We proceed in three steps. First, we provide a survey of five different research practices within current film phenomenological writing: We call them excavation, explanation,

  5. Phenomenology of Baryon Resonances

    Energy Technology Data Exchange (ETDEWEB)

    Doring, Michael [George Washington Univ., Washington, DC (United States); Thomas Jefferson National Accelerator Facility (TJNAF), Newport News, VA (United States); Landay, Justin [George Washington Univ., Washington, DC (United States); Mai, Maxim [George Washington Univ., Washington, DC (United States); Molina, Raquel [Univ. of Sao Paulo (Brazil); Ronchen, Deborah [Univ. of Bonn (Germany)

    2018-04-01

    Results for light baryon spectroscopy by different collaborations and the state of the art in the subfield is reviewed. Highlights contain common efforts of different phenomenology groups and the impact of recent high-precision data from ELSA, JLab, MAMI, and other facilities. Questions will be addressed, on one side, of how to proceed to reach conclusive answers in baryon spectroscopy, and, on the other side, how phenomenology can be connected to theory in a meaningful way.

  6. Atomic kinetic Monte Carlo model based on ab initio data: Simulation of microstructural evolution under irradiation of dilute Fe-CuNiMnSi alloys

    International Nuclear Information System (INIS)

    Vincent, E.; Becquart, C.S.; Domain, C.

    2007-01-01

    The embrittlement of pressure vessel steels under radiation has been long ago correlated with the presence of Cu solutes. Other solutes such as Ni, Mn and Si are now suspected to contribute also to the embrittlement. The interactions of these solutes with radiation induced point defects thus need to be characterized properly in order to understand the elementary mechanisms behind the formation of the clusters formed upon radiation. Ab initio calculations based on the density functional theory have been performed to determine the interactions of point defects with solute atoms in dilute FeX alloys (X = Cu, Mn, Ni or Si) in order to build a database used to parameterise an atomic kinetic Monte Carlo model. Some results of irradiation damage in dilute Fe-CuNiMnSi alloys obtained with this model are presented

  7. Atomic kinetic Monte Carlo model based on ab initio data: Simulation of microstructural evolution under irradiation of dilute Fe CuNiMnSi alloys

    Science.gov (United States)

    Vincent, E.; Becquart, C. S.; Domain, C.

    2007-02-01

    The embrittlement of pressure vessel steels under radiation has been long ago correlated with the presence of Cu solutes. Other solutes such as Ni, Mn and Si are now suspected to contribute also to the embrittlement. The interactions of these solutes with radiation induced point defects thus need to be characterized properly in order to understand the elementary mechanisms behind the formation of the clusters formed upon radiation. Ab initio calculations based on the density functional theory have been performed to determine the interactions of point defects with solute atoms in dilute FeX alloys (X = Cu, Mn, Ni or Si) in order to build a database used to parameterise an atomic kinetic Monte Carlo model. Some results of irradiation damage in dilute Fe-CuNiMnSi alloys obtained with this model are presented.

  8. Ab initio molecular dynamics simulation of the effects of stacking faults on the radiation response of 3C-SiC.

    Science.gov (United States)

    Jiang, M; Peng, S M; Zhang, H B; Xu, C H; Xiao, H Y; Zhao, F A; Liu, Z J; Zu, X T

    2016-02-16

    In this study, an ab initio molecular dynamics method is employed to investigate how the existence of stacking faults (SFs) influences the response of SiC to low energy irradiation. It reveals that the C and Si atoms around the SFs are generally more difficult to be displaced than those in unfaulted SiC, and the corresponding threshold displacement energies for them are generally larger, indicative of enhanced radiation tolerance caused by the introduction of SFs, which agrees well with the recent experiment. As compared with the unfaulted state, more localized point defects are generated in faulted SiC. Also, the efficiency of damage production for Si recoils is generally higher than that of C recoils. The calculated potential energy increases for defect generation in SiC with intrinsic and extrinsic SFs are found to be higher than those in unfaulted SiC, due to the stronger screen-Coulomb interaction between the PKA and its neighbors. The presented results provide a fundamental insight into the underlying mechanism of displacement events in faulted SiC and will help to advance the understanding of the radiation response of SiC with and without SFs.

  9. Creativity in phenomenological methodology

    DEFF Research Database (Denmark)

    Dreyer, Pia; Martinsen, Bente; Norlyk, Annelise

    2014-01-01

    on the methodologies of van Manen, Dahlberg, Lindseth & Norberg, the aim of this paper is to argue that the increased focus on creativity and arts in research methodology is valuable to gain a deeper insight into lived experiences. We illustrate this point through examples from empirical nursing studies, and discuss......Nursing research is often concerned with lived experiences in human life using phenomenological and hermeneutic approaches. These empirical studies may use different creative expressions and art-forms to describe and enhance an embodied and personalised understanding of lived experiences. Drawing...... may support a respectful renewal of phenomenological research traditions in nursing research....

  10. Observing the amorphous-to-crystalline phase transition in Ge{sub 2}Sb{sub 2}Te{sub 5} non-volatile memory materials from ab initio molecular-dynamics simulations

    Energy Technology Data Exchange (ETDEWEB)

    Lee, T.H.; Elliott, S.R. [Department of Chemistry, University of Cambridge, Lensfield Road, CB2 1EW Cambridge (United Kingdom)

    2012-10-15

    Phase-change memory is a promising candidate for the next generation of non-volatile memory devices. This technology utilizes reversible phase transitions between amorphous and crystalline phases of a recording material, and has been successfully used in rewritable optical data storage, revealing its feasibility. In spite of the importance of understanding the nucleation and growth processes that play a critical role in the phase transition, this understanding is still incomplete. Here, we present observations of the early stages of crystallization in Ge{sub 2}Sb{sub 2}Te{sub 5} materials through ab initio molecular-dynamics simulations. Planar structures, including fourfold rings and planes, play an important role in the formation and growth of crystalline clusters in the amorphous matrix. At the same time, vacancies facilitate crystallization by providing space at the glass-crystalline interface for atomic diffusion, which results in fast crystal growth, as observed in simulations and experiments. The microscopic mechanism of crystallization presented here may deepen our understanding of the phase transition occurring in real devices, providing an opportunity to optimize the memory performance of phase-change materials. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  11. Diverging effects of isotopic fractionation upon molecular diffusion of noble gases in water: mechanistic insights through ab initio molecular dynamics simulations.

    Science.gov (United States)

    Pinto de Magalhães, Halua; Brennwald, Matthias S; Kipfer, Rolf

    2017-03-22

    Atmospheric noble gases are routinely used as natural tracers to analyze gas transfer processes in aquatic systems. Their isotopic ratios can be employed to discriminate between different physical transport mechanisms by comparison to the unfractionated atmospheric isotope composition. In many applications of aquatic systems molecular diffusion was thought to cause a mass dependent fractionation of noble gases and their isotopes according to the square root ratio of their masses. However, recent experiments focusing on isotopic fractionation within a single element challenged this broadly accepted assumption. The determined fractionation factors of Ne, Ar, Kr and Xe isotopes revealed that only Ar follows the prediction of the so-called square root relation, whereas within the Ne, Kr and Xe elements no mass-dependence was found. The reason for this unexpected divergence of Ar is not yet understood. The aim of our computational exercise is to establish the molecular-resolved mechanisms behind molecular diffusion of noble gases in water. We make the hypothesis that weak intermolecular interactions are relevant for the dynamical properties of noble gases dissolved in water. Therefore, we used ab initio molecular dynamics to explicitly account for the electronic degrees of freedom. Depending on the size and polarizability of the hydrophobic particles such as noble gases, their motion in dense and polar liquids like water is subject to different diffusive regimes: the inter-cavity hopping mechanism of small particles (He, Ne) breaks down if a critical particle size achieved. For the case of large particles (Kr, Xe), the motion through the water solvent is governed by mass-independent viscous friction leading to hydrodynamical diffusion. Finally, Ar falls in between the two diffusive regimes, where particle dispersion is propagated at the molecular collision time scale of the surrounding water molecules.

  12. Quantum Gravity Phenomenology

    OpenAIRE

    Amelino-Camelia, Giovanni

    2003-01-01

    Comment: 9 pages, LaTex. These notes were prepared while working on an invited contribution to the November 2003 issue of Physics World, which focused on quantum gravity. They intend to give a non-technical introduction (accessible to readers from outside quantum gravity) to "Quantum Gravity Phenomenology"

  13. Supersymmetry and Superstring Phenomenology

    Energy Technology Data Exchange (ETDEWEB)

    Gaillard, Mary K; Gaillard, Mary K.; Zumino, Bruno

    2008-05-05

    We briefly cover the early history of supersymmetry, describe the relation of SUSY quantum field theories to superstring theories and explain why they are considered a likely tool to describe the phenomenology of high energy particle theory beyond the Standard Model.

  14. The Phenomenology of Democracy

    Science.gov (United States)

    Shaw, Robert

    2009-01-01

    Human beings originate votes, and democracy constitutes decisions. This is the essence of democracy. A phenomenological analysis of the vote and of the decision reveals for us the inherent strength of democracy and its deficiencies. Alexis de Tocqueville pioneered this form of enquiry into democracy and produced positive results from it.…

  15. Superstring inspired phenomenology

    International Nuclear Information System (INIS)

    Binetruy, P.

    1988-01-01

    Recent progress in superstring model building is reviewed with an emphasis on the general features of the models obtained. The problems associated with supersymmetry breaking and intermediate gauge symmetry breaking (M W I GUT ) are described. Finally, the phenomenology of these models is summarized, with a discussion of the role that new experimental results could play to help clearing up the above difficulties

  16. Transversity: Theory and phenomenology

    Energy Technology Data Exchange (ETDEWEB)

    D' Alesio, Umberto [Dipartimento di Fisica, Universita di Cagliari, Cittadella Universitaria, and Istituto Nazionale di Fisica Nucleare, Sezione di Cagliari, C. P. 170, I-09042 Monserrato (Italy)

    2013-04-15

    The distribution of transversely polarized quarks inside a transversely polarized nucleon, known as transversity, encodes a basic piece of information on the nucleon structure, sharing the same status with the more familiar unpolarized and helicity distributions. I will review its properties and discuss different ways to access it, with highlights and limitations. Recent phenomenological extractions and perspectives are also presented.

  17. Transversity: Theory and phenomenology

    International Nuclear Information System (INIS)

    D'Alesio, Umberto

    2013-01-01

    The distribution of transversely polarized quarks inside a transversely polarized nucleon, known as transversity, encodes a basic piece of information on the nucleon structure, sharing the same status with the more familiar unpolarized and helicity distributions. I will review its properties and discuss different ways to access it, with highlights and limitations. Recent phenomenological extractions and perspectives are also presented.

  18. Brane vector phenomenology

    International Nuclear Information System (INIS)

    Clark, T.E.; Love, S.T.; Nitta, Muneto; Veldhuis, T. ter; Xiong, C.

    2009-01-01

    Local oscillations of the brane world are manifested as massive vector fields. Their coupling to the Standard Model can be obtained using the method of nonlinear realizations of the spontaneously broken higher-dimensional space-time symmetries, and to an extent, are model independent. Phenomenological limits on these vector field parameters are obtained using LEP collider data and dark matter constraints

  19. Highly scalable Ab initio genomic motif identification

    KAUST Repository

    Marchand, Benoit; Bajic, Vladimir B.; Kaushik, Dinesh

    2011-01-01

    We present results of scaling an ab initio motif family identification system, Dragon Motif Finder (DMF), to 65,536 processor cores of IBM Blue Gene/P. DMF seeks groups of mutually similar polynucleotide patterns within a set of genomic sequences and builds various motif families from them. Such information is of relevance to many problems in life sciences. Prior attempts to scale such ab initio motif-finding algorithms achieved limited success. We solve the scalability issues using a combination of mixed-mode MPI-OpenMP parallel programming, master-slave work assignment, multi-level workload distribution, multi-level MPI collectives, and serial optimizations. While the scalability of our algorithm was excellent (94% parallel efficiency on 65,536 cores relative to 256 cores on a modest-size problem), the final speedup with respect to the original serial code exceeded 250,000 when serial optimizations are included. This enabled us to carry out many large-scale ab initio motiffinding simulations in a few hours while the original serial code would have needed decades of execution time. Copyright 2011 ACM.

  20. Relative solvation free energies calculated using an ab initio QM/MM-based free energy perturbation method: dependence of results on simulation length.

    Science.gov (United States)

    Reddy, M Rami; Erion, Mark D

    2009-12-01

    Molecular dynamics (MD) simulations in conjunction with thermodynamic perturbation approach was used to calculate relative solvation free energies of five pairs of small molecules, namely; (1) methanol to ethane, (2) acetone to acetamide, (3) phenol to benzene, (4) 1,1,1 trichloroethane to ethane, and (5) phenylalanine to isoleucine. Two studies were performed to evaluate the dependence of the convergence of these calculations on MD simulation length and starting configuration. In the first study, each transformation started from the same well-equilibrated configuration and the simulation length was varied from 230 to 2,540 ps. The results indicated that for transformations involving small structural changes, a simulation length of 860 ps is sufficient to obtain satisfactory convergence. In contrast, transformations involving relatively large structural changes, such as phenylalanine to isoleucine, require a significantly longer simulation length (>2,540 ps) to obtain satisfactory convergence. In the second study, the transformation was completed starting from three different configurations and using in each case 860 ps of MD simulation. The results from this study suggest that performing one long simulation may be better than averaging results from three different simulations using a shorter simulation length and three different starting configurations.

  1. Dispersion and Solvation Effects on the Structure and Dynamics of N719 Adsorbed to Anatase Titania (101) Surfaces in Room-Temperature Ionic Liquids: An ab Initio Molecular Simulation Study

    KAUST Repository

    Byrne, Aaron

    2015-12-24

    Ab initio, density functional theory (DFT)-based molecular dynamics (MD) has been carried out to investigate the effect of explicit solvation on the dynamical and structural properties of a [bmim][NTf2] room-temperature ionic liquid (RTIL), solvating a N719 sensitizing dye adsorbed onto an anatase titania (101) surface. The effect of explicit dispersion on the properties of this dye-sensitized solar cell (DSC) interface has also been studied. Upon inclusion of dispersion interactions in simulations of the solvated system, the average separation between the cations and anions decreases by 0.6 Å; the mean distance between the cations and the surface decreases by about 0.5 Å; and the layering of the RTIL is significantly altered in the first layer surrounding the dye, with the cation being on average 1.5 Å further from the center of the dye. Inclusion of dispersion effects when a solvent is not explicitly included (to dampen longer-range interactions) can result in unphysical "kinking" of the adsorbed dye\\'s configuration. The inclusion of solvent shifts the HOMO and LUMO levels of the titania surface by +3 eV. At this interface, the interplay between the effects of dispersion and solvation combines in ways that are often subtle, such as enhancement or inhibition of specific vibrational modes. © 2015 American Chemical Society.

  2. Effects of spin orbital coupling on atomic and electronic structures in Al{sub 2}Cu and Al{sub 2}Au crystal and liquid phases via ab initio molecular dynamics simulations

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Y. [International Center for New-Structured Materials (ICNSM), Laboratory of New-Structured Materials, State Key Laboratory of Silicon Materials, and Department of Materials Science and Engineering, Zhejiang University, Hangzhou 310027 (China); Lu, Y.H., E-mail: luyh@zju.edu.cn [International Center for New-Structured Materials (ICNSM), Laboratory of New-Structured Materials, State Key Laboratory of Silicon Materials, and Department of Materials Science and Engineering, Zhejiang University, Hangzhou 310027 (China); Wang, X.D.; Cao, Q.P. [International Center for New-Structured Materials (ICNSM), Laboratory of New-Structured Materials, State Key Laboratory of Silicon Materials, and Department of Materials Science and Engineering, Zhejiang University, Hangzhou 310027 (China); Zhang, D.X. [State Key Laboratory of Modern Optical Instrumentation, Zhejiang University, Hangzhou 310027 (China); Jiang, J.Z., E-mail: jiangjz@zju.edu.cn [International Center for New-Structured Materials (ICNSM), Laboratory of New-Structured Materials, State Key Laboratory of Silicon Materials, and Department of Materials Science and Engineering, Zhejiang University, Hangzhou 310027 (China)

    2014-11-15

    Highlights: • The SOC effect affects the cohesion energy of crystal phase. • The effect of SOC was reduced due to random local atomic structures in liquids. • The local geometrical structures also affect the melting points. • Both SOC effect and local atomic structures are important for melting point difference. - Abstract: The origin of different melting points between Al{sub 2}Cu and Al{sub 2}Au has been studied using ab initio molecular dynamics simulations. Cohesive energy, electronic structures and structure information of both crystal and liquid phases have been analyzed. It is found that spin orbital coupling (SOC) plays an important role on the cohesive energy of crystal phase, consistent with the different melting points of these two alloys. Whereas, it seems that SOC has no effect on the formation energy and structure of liquid phase. Possible mechanism of reduced SOC effect at liquid phase is proposed. Our results are helpful to understand the glass formation ability difference between Al{sub 2}Cu and Al{sub 2}Au.

  3. Phenomenology in Its Original Sense.

    Science.gov (United States)

    van Manen, Max

    2017-05-01

    In this article, I try to think through the question, "What distinguishes phenomenology in its original sense?" My intent is to focus on the project and methodology of phenomenology in a manner that is not overly technical and that may help others to further elaborate on or question the singular features that make phenomenology into a unique qualitative form of inquiry. I pay special attention to the notion of "lived" in the phenomenological term "lived experience" to demonstrate its critical role and significance for understanding phenomenological reflection, meaning, analysis, and insights. I also attend to the kind of experiential material that is needed to focus on a genuine phenomenological question that should guide any specific research project. Heidegger, van den Berg, and Marion provide some poignant exemplars of the use of narrative "examples" in phenomenological explorations of the phenomena of "boredom," "conversation," and "the meaningful look in eye-contact." Only what is given or what gives itself in lived experience (or conscious awareness) are proper phenomenological "data" or "givens," but these givens are not to be confused with data material that can be coded, sorted, abstracted, and accordingly analyzed in some "systematic" manner. The latter approach to experiential research may be appropriate and worthwhile for various types of qualitative inquiry but not for phenomenology in its original sense. Finally, I use the mythical figure of Kairos to show that the famous phenomenological couplet of the epoché-reduction aims for phenomenological insights that require experiential analysis and attentive (but serendipitous) methodical inquiry practices.

  4. Resonant diphoton phenomenology simplified

    International Nuclear Information System (INIS)

    Panico, Giuliano; Vecchi, Luca; Wulzer, Andrea

    2016-01-01

    A framework is proposed to describe resonant diphoton phenomenology at hadron colliders in full generality. It can be employed for a comprehensive model-independent interpretation of the experimental data. Within the general framework, few benchmark scenarios are defined as representative of the various phenomenological options and/or of motivated new physics scenarios. Their usage is illustrated by performing a characterization of the 750 GeV excess, based on a recast of available experimental results. We also perform an assessment of which properties of the resonance could be inferred, after discovery, by a careful experimental study of the diphoton distributions. These include the spin J of the new particle and its dominant production mode. Partial information on its CP-parity can also be obtained, but only for J≥2. The complete determination of the resonance CP properties requires studying the pattern of the initial state radiation that accompanies the resonant diphoton production.

  5. Four Generations in Phenomenology

    Energy Technology Data Exchange (ETDEWEB)

    Kribs, Graham D. [Department of Physics, University of Oregon, Eugene, OR 97403 (United States); Plehn, Tilman [SUPA, School of Physics, University of Edinburgh, Edinburgh EH9 3JZ, Scotland (HCP speaker) (United Kingdom); Spannowsky, Michael [ASC, Department fuer Physik, Ludwig-Maximilians-Universitaet Muenchen, 80333 Muenchen (Germany); Tait, Tim M.P. [HEP Division, Argonne National Laboratory, 9700 Cass Ave., Argonne, IL 60439 (United States)

    2008-03-15

    In four-generation models Higgs masses of 115-315 GeV are perfectly allowed by electroweak precision data. In this mass range we find dramatic effects on Higgs phenomenology at hadron colliders: production rates are enhanced, weak-boson-fusion channels are suppressed, angular distributions are modified, Higgs pairs can be observed, and Higgs decays to Majorana neutrinos can lead to exotic signals.

  6. Dispersion and Solvation Effects on the Structure and Dynamics of N719 Adsorbed to Anatase Titania (101) Surfaces in Room-Temperature Ionic Liquids: An ab Initio Molecular Simulation Study

    KAUST Repository

    Byrne, Aaron; English, Niall J.; Schwingenschlö gl, Udo; Coker, David F.

    2015-01-01

    Ab initio, density functional theory (DFT)-based molecular dynamics (MD) has been carried out to investigate the effect of explicit solvation on the dynamical and structural properties of a [bmim][NTf2] room-temperature ionic liquid (RTIL

  7. Ab initio study of phase equilibria in TiCx

    DEFF Research Database (Denmark)

    Korzhavyi, P.A.; Pourovskii, L.V.; Hugosson, H.W.

    2002-01-01

    The phase diagram for the vacancy-ordered structures in the substoichiometric TiCx (x = 0.5-1.0) has been established from Monte Carlo simulations with the long-range pair and multisite effective interactions obtained from ab initio calculations. Three ordered superstructures of vacancies (Ti2C, Ti...

  8. Bicanonical ab Initio Molecular Dynamics for Open Systems.

    Science.gov (United States)

    Frenzel, Johannes; Meyer, Bernd; Marx, Dominik

    2017-08-08

    Performing ab initio molecular dynamics simulations of open systems, where the chemical potential rather than the number of both nuclei and electrons is fixed, still is a challenge. Here, drawing on bicanonical sampling ideas introduced two decades ago by Swope and Andersen [ J. Chem. Phys. 1995 , 102 , 2851 - 2863 ] to calculate chemical potentials of liquids and solids, an ab initio simulation technique is devised, which introduces a fictitious dynamics of two superimposed but otherwise independent periodic systems including full electronic structure, such that either the chemical potential or the average fractional particle number of a specific chemical species can be kept constant. As proof of concept, we demonstrate that solvation free energies can be computed from these bicanonical ab initio simulations upon directly superimposing pure bulk water and the respective aqueous solution being the two limiting systems. The method is useful in many circumstances, for instance for studying heterogeneous catalytic processes taking place on surfaces where the chemical potential of reactants rather than their number is controlled and opens a pathway toward ab initio simulations at constant electrochemical potential.

  9. Ab initio transport across bismuth selenide surface barriers

    KAUST Repository

    Narayan, Awadhesh; Rungger, Ivan; Droghetti, Andrea; Sanvito, Stefano

    2014-01-01

    © 2014 American Physical Society. We investigate the effect of potential barriers in the form of step edges on the scattering properties of Bi2Se3(111) topological surface states by means of large-scale ab initio transport simulations. Our results

  10. Ab initio simulation of structure and surface energy of low-index surfaces of stoichiometric α-Fe2O3

    Science.gov (United States)

    Stirner, Thomas; Scholz, David; Sun, Jizhong

    2018-05-01

    The structure and surface energy of a series of low-index surfaces of stoichiometric α-Fe2O3 (hematite) are investigated using the periodic Hartree-Fock approach with an a posteriori correction of the correlation energy. The simulations show that, amongst the modeled facets, (01 1 bar2) and (0001) are the most stable surfaces of hematite, which is consistent with the fact that the latter are the dominant growth faces exposed on natural α-Fe2O3. The Fe-terminated (0001) surface is shown to exhibit a large relaxation of the surface atoms. It is argued that this arises mainly due to the fact that the surface cations are located opposite empty cation sites in the filled-filled-unfilled cation sequence along the c-axis. In contrast, the (01 1 bar2) plane cuts the crystal through a plane of empty cation sites, thus giving rise to relatively small relaxations and surface energies. The small relaxations and concomitant exposure of five-coordinate cation sites may be important for the catalytic activity of hematite. The simulations also show that the relative stability of the investigated surfaces changes after a full lattice relaxation with the (0001) and (11 2 bar6) facets relaxing disproportionately large. Wherever possible, the simulations are compared with previous simulation data and experimental results. A Wulff-Gibbs construction is also presented.

  11. A Hundred-Year-Old Experiment Re-evaluated: Accurate Ab-Initio Monte-Carlo Simulations of the Melting of Radon.

    Science.gov (United States)

    Schwerdtfeger, Peter; Smits, Odile; Pahl, Elke; Jerabek, Paul

    2018-06-12

    State-of-the-art relativistic coupled-cluster theory is used to construct many-body potentials for the rare gas element radon in order to determine its bulk properties including the solid-to-liquid phase transition from parallel tempering Monte Carlo simulations through either direct sampling of the bulk or from a finite cluster approach. The calculated melting temperature are 201(3) K and 201(6) K from bulk simulations and from extrapolation of finite cluster values, respectively. This is in excellent agreement with the often debated (but widely cited) and only available value of 202 K, dating back to measurements by Gray and Ramsay in 1909. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  12. Ab initio vel ex eventu

    Science.gov (United States)

    Thiessen, P. A.; Treder, H.-J.

    Der gegenwärtige Stand der physikalischen Erkenntnis, in Sonderheit die Atomistik und die Quantentheorie, ermöglicht (in wohldefinierten Energie-Bereichen) eine ab initio-Berechnung aller physikalischen und chemischen Prozesse und Strukturen. Die Schrödinger-Gleichung erlaubt zusammen mit den Prinzipien der Quantenstatistik (Pauli-Prinzip) aus dem Planckschen Wirkungsquantum h und den atomischen Konstanten die Berechnung aller Energieumsätze, Zeitabläufe etc., die insbesondere die chemische Physik bestimmen. Die Rechenresultate gelten auch quantitativ bis auf die unvermeidliche Stochastik.Die ab initio-Berechnungen korrespondieren einerseits und sind andererseits komplementär zu den auf den Methoden der theoretischen Chemie und der klassischen Thermodynamik beruhenden Ergebnissen ex eventu. Die theoretische Behandlung ab initio führt zu mathematischen Experimenten, die die Laboratoriums-Experimente ergänzen oder auch substituieren.Translated AbstractAb initio vel ex eventuThe present state of physical knowledge, in peculiar atomistic and quantum theory, makes an ab initio calculation of all physical and chemical processes and structures possible (in well defined reaches of energy). The Schrödinger equation together with the principles of quantum statistics (Pauli principle) permits from the Planck and atomistic constants to calculate all exchanges of energy, courses of time, etc. which govern chemical physics. The calculated results are valid even quantitatively apart from the unavoidable stochastics.These ab initio calculations on the one hand correspond and are on the other complimentary to results ex eventu based on the methods of theoretical chemistry and classical thermodynamics. Theoretical treatment ab initio leads to mathematical experiments which add to or even substitute experiments in the laboratory.

  13. Highlights on SUSY phenomenology

    International Nuclear Information System (INIS)

    Masiero, Antonio

    2004-01-01

    In spite of the extraordinary success of the Standard Model (SM) supplemented with massive neutrinos in accounting for the whole huge bulk of phenomenology which has been accumulating in the last three decades, there exist strong theoretical reasons in particle physics and significant 'observational' hints in astroparticle physics for new physics beyond it. My lecture is devoted to a critical assessment of our belief in such new physics at the electroweak scale, in particular identifying it with low-energy supersymmetric extensions of the SM. I'll explain why we have concrete hopes that this decade will shed definite light on what stands behind the phenomenon of electroweak symmetry breaking

  14. Phenomenological consequences of supersymmetry

    International Nuclear Information System (INIS)

    Hinchliffe, I.; Littenberg, L.

    1982-01-01

    This paper deals with the phenomenological consequences of supersymmetric theories, and with the implications of such theories for future high energy machines. The paper represents the work of a subgroup at the meeting. The authors are concerned only with high energy predictions of supersymmetry; low energy consequences (for example in the K/sub o/K-bar/sub o/ system) are discussed in the context of future experiments by another group, and will be mentioned briefly only in the context of constraining existing models. However a brief section is included on the implication for proton decay, although detailed experimental questions are not discussed

  15. Phenomenology and Mathematics

    CERN Document Server

    Hartimo, Mirja

    2010-01-01

    During Edmund Husserl,s lifetime, modern logic and mathematics rapidly developed toward their current outlook and Husserl,s writings can be fruitfully compared and contrasted with both 19th century figures (Boole, Schroder, Weierstrass) as well as the 20th century characters (Heyting, Zermelo, Godel). Besides the more historical studies, the internal ones on Husserl alone and the external ones attempting to clarify his role in the more general context of the developing mathematics and logic, Husserl,s phenomenology offers also a systematically rich but little researched area of investigation.

  16. Low energy phenomenology

    CERN Document Server

    Schmid, C

    1972-01-01

    The following topics are discussed: theoretical tools; models; Pade approximants; theoretical predictions of pi pi S-waves; pi pi phase shifts from K/sub e4/; Chew Low extrapolation in pi p to pi /sup -/ pi /sup +/n; the KK cusp in pi pi to pi pi ; K pi phase shifts. (25 refs) . For pt. I see ibid., 265. The following topics are discussed: patterns of resonance couplings from exchange degeneracy; Reggeon couplings; clash of t and s channel structure in pole model; B/sub 4/ phenomenology; Odorico zeros; Barrelet zeros and phase shift ambiguities. (29 refs).

  17. Neutrinos: Theory and Phenomenology

    Energy Technology Data Exchange (ETDEWEB)

    Parke, Stephen

    2013-10-22

    The theory and phenomenology of neutrinos will be addressed, especially that relating to the observation of neutrino flavor transformations. The current status and implications for future experiments will be discussed with special emphasis on the experiments that will determine the neutrino mass ordering, the dominant flavor content of the neutrino mass eigenstate with the smallest electron neutrino content and the size of CP violation in the neutrino sector. Beyond the neutrino Standard Model, the evidence for and a possible definitive experiment to confirm or refute the existence of light sterile neutrinos will be briefly discussed.

  18. Phenomenology of chromostatics

    International Nuclear Information System (INIS)

    Pervushin, V.N.; Kallies, W.; Sarikov, N.A.

    1988-01-01

    For the description of hadrons as bound states the physical perturbation theory (PPT) on the spatial components of the gluon field over the exact solution, defined by the temporal one, is proposed. A quntization method is used, which in each order of the PPT is relativistic-covariant, and an elimination of the infrared divergences with the help of the phenomenological redefinition of the Coulomb potential. The main elements of the PPT: the Green functions of quarks and gluons, the effective coupling constant are found; and the functional, unifying the meson spectroscopy, dual amplitudes and chiral Lagrangians, is constructed

  19. Scanning the phenomenological MSSM

    CERN Document Server

    Wuerzinger, Jonas

    2017-01-01

    A framework to perform scans in the 19-dimensional phenomenological MSSM is developed and used to re-evaluate the ATLAS experiments' sensitivity to R-parity-conserving supersymmetry with LHC Run 2 data ($\\sqrt{s}=13$ TeV), using results from 14 separate ATLAS searches. We perform a $\\tilde{t}_1$ dedicated scan, only considering models with $m_{\\tilde{t}_1}<1$ TeV, while allowing both a neutralino ($\\tilde{\\chi}_1^0$) and a sneutrino ($\\tilde{\

  20. Ab initio simulations of scanning-tunneling-microscope images with embedding techniques and application to C58-dimers on Au(111).

    Science.gov (United States)

    Wilhelm, Jan; Walz, Michael; Stendel, Melanie; Bagrets, Alexei; Evers, Ferdinand

    2013-05-14

    We present a modification of the standard electron transport methodology based on the (non-equilibrium) Green's function formalism to efficiently simulate STM-images. The novel feature of this method is that it employs an effective embedding technique that allows us to extrapolate properties of metal substrates with adsorbed molecules from quantum-chemical cluster calculations. To illustrate the potential of this approach, we present an application to STM-images of C58-dimers immobilized on Au(111)-surfaces that is motivated by recent experiments.

  1. Comprehensive ab initio calculation and simulation on the low-lying electronic states of TlX (X = F, Cl, Br, I, and At).

    Science.gov (United States)

    Zou, Wenli; Liu, Wenjian

    2009-03-01

    The low-lying electronic states of TlX (X=F, Cl, Br, I, and At) are investigated using the configuration interaction based complete active space third-order perturbation theory [CASPT3(CI)] with spin-orbit coupling accounted for. The potential energy curves and the corresponding spectroscopic constants are reported. The results are grossly in good agreement with the available experimental data. The absorption spectra are simulated as well to reassign the experimental bands. The present results are also useful for guiding future experimental measurements.

  2. Phenomenological three center model

    CERN Document Server

    Poenaru, D N; Gherghescu, R A; Nagame, Y; Hamilton, J H; Ramayya, A V

    2001-01-01

    Experimental results on ternary fission of sup 2 sup 5 sup 2 Cf suggest the existence of a short-lived quasi-molecular state. We present a three-center phenomenological model able to explain such a state by producing a new minimum in the deformation energy at a separation distance very close to the touching point. The shape parametrization chosen by us allows to describe the essential geometry of the systems in terms of one independent coordinate, namely, the distance between the heavy fragment centers. The shell correction (also treated phenomenologically) only produces quantitative effects; qualitatively it is not essential for the new minimum. Half-lives of some quasi-molecular states which could be formed in sup 1 sup 0 B accompanied fission of sup 2 sup 3 sup 6 U, sup 2 sup 3 sup 6 Pu, sup 2 sup 4 sup 6 Cm, sup 2 sup 5 sup 2 Cf, sup 2 sup 5 sup 2 sup , sup 2 sup 5 sup 6 Fm, sup 2 sup 5 sup 6 sup , sup 2 sup 6 sup 0 No, and sup 2 sup 6 sup 2 Rf are roughly estimated. (authors)

  3. Phenomenology and Neuroaesthetics

    Directory of Open Access Journals (Sweden)

    Elio Franzini

    2015-05-01

    Full Text Available Phenomenology is not the simple description of a fact, but rather the description of an intentional immanent moment, and it presents itself as a science of essences, and not of matter of facts. The Leib, the lived body of the phenomenological tradition, is not a generic corporeal reality, but rather an intentional subject, a transcendental reference point, on the base of which the connections between physical body and psychic body should be grasped. So, the reduction of empathy to mirror neurons amounts to an “objectivisation”, with the consequent absolutisation of a process that is a function of the Leib as intentional subject, not as a physical reality. The main task of the philosophical research, bracketed by the new “neuro” researches, thus emphasizing their theoretical limits as soon as they depart from experimental enquiries, is then to understand the conditions of possibility of cognitive procedures, that is to say, in other words, the genesis of consciousness, that in aesthetics becomes “the genesis of aesthetic consciousness”. Interdisciplinarity is already an ancient and out of fashion word, now it is the time of “dialogue”, being aware however that the “logoi” not always require synthesis, and that the unity of the corporeal reality implies, as Husserl emphasizes, very different descriptive behaviours.

  4. Multi-state nonadiabatic deactivation mechanism of coumarin revealed by ab initio on-the-fly trajectory surface hopping dynamic simulation.

    Science.gov (United States)

    Gan, Yanzhen; Yue, Ling; Guo, Xugeng; Zhu, Chaoyuan; Cao, Zexing

    2017-05-17

    An on-the-fly trajectory surface hopping dynamic simulation has been performed for revealing the multi-state nonadiabatic deactivation mechanism of coumarin. The mechanism involves three adiabatic excited states, S 3 (ππ*L b ), S 2 (nπ*, ππ*L a ) and S 1 (ππ*L a , nπ*), and the ground state S 0 at the four state-averaged complete active space self-consistent field, SA4-CASSCF(12,10)/6-31G* level of theory. Upon photoexcitation to the third excited state S 3 (ππ*L b ) in the Franck-Condon region, 80% sampling trajectories decay to the dark S 2 (nπ*) state within an average of 5 fs via the conical intersection S 3 (ππ*L b )/S 2 (nπ*), while 20% decay to the S 2 (ππ*L a ) state within an average of 11 fs via the conical intersection S 3 (ππ*L b )/S 2 (ππ*L a ). Then, sampling trajectories via S 2 (nπ*)/S 1 (ππ*L a ) continue with ultrafast decay processes to give a final distribution of quantum yields as follows: 42% stay on the dark S 1 (nπ*) state, 43.3% go back to the ground S 0 state, 12% undergo a ring-opening reaction to the Z-form S 0 (Z) state, and 2.7% go to the E-form S 0 (E) state. The lifetimes of the excited states are estimated as follows: the S 3 state is about 12 fs on average, the S 2 state is about 80 fs, and the S 1 state has a fast component of about 160 fs and a slow component of 15 ps. The simulated ultrafast radiationless deactivation pathways of photoexcited coumarin immediately interpret the experimentally observed weak fluorescence emission.

  5. Research in Lattice Gauge Theory and in the Phenomenology of Neutrinos and Dark Matter

    Energy Technology Data Exchange (ETDEWEB)

    Meurice, Yannick L [Univ. of Iowa, Iowa City, IA (United States); Reno, Mary Hall [Univ. of Iowa, Iowa City, IA (United States)

    2016-06-23

    Research in theoretical elementary particle physics was performed by the PI Yannick Meurice and co-PI Mary Hall Reno. New techniques designed for precision calculations of strong interaction physics were developed using the tensor renormalization group method. Large-scale Monte Carlo simulations with dynamical quarks were performed for candidate models for Higgs compositeness. Ab-initio lattice gauge theory calculations of semileptonic decays of B-mesons observed in collider experiments and relevant to test the validity of the standard model were performed with the Fermilab/MILC collaboration. The phenomenology of strong interaction physics was applied to new predictions for physics processes in accelerator physics experiments and to cosmic ray production and interactions. A research focus has been on heavy quark production and their decays to neutrinos. The heavy quark contributions to atmospheric neutrino and muon fluxes have been evaluated, as have the neutrino fluxes from accelerator beams incident on heavy targets. Results are applicable to current and future particle physics experiments and to astrophysical neutrino detectors such as the IceCube Neutrino Observatory.

  6. Research in Lattice Gauge Theory and in the Phenomenology of Neutrinos and Dark Matter

    International Nuclear Information System (INIS)

    Meurice, Yannick L; Reno, Mary Hall

    2016-01-01

    Research in theoretical elementary particle physics was performed by the PI Yannick Meurice and co-PI Mary Hall Reno. New techniques designed for precision calculations of strong interaction physics were developed using the tensor renormalization group method. Large-scale Monte Carlo simulations with dynamical quarks were performed for candidate models for Higgs compositeness. Ab-initio lattice gauge theory calculations of semileptonic decays of B-mesons observed in collider experiments and relevant to test the validity of the standard model were performed with the Fermilab/MILC collaboration. The phenomenology of strong interaction physics was applied to new predictions for physics processes in accelerator physics experiments and to cosmic ray production and interactions. A research focus has been on heavy quark production and their decays to neutrinos. The heavy quark contributions to atmospheric neutrino and muon fluxes have been evaluated, as have the neutrino fluxes from accelerator beams incident on heavy targets. Results are applicable to current and future particle physics experiments and to astrophysical neutrino detectors such as the IceCube Neutrino Observatory.

  7. Carbon nanotube conditioning: ab initio simulations of the effect of defects and doping on the electronic properties of carbon nanotube systems.

    Science.gov (United States)

    Soto, Matias; Barrera, Enrique

    Using carbon nanotubes for electrical conduction applications at the macroscale has proven to be a difficult task, mainly, due to defects and impurities present, and lack of uniform electronic properties in synthesized carbon nanotube bundles. Some researchers have suggested that growing only metallic armchair nanotubes and arranging them with an ideal contact length could lead to the ultimate electrical conductivity; however, such recipe presents too high of a cost to pay. A different route and the topic of this work is to learn to manage the defects, impurities, and the electronic properties of carbon nanotubes present, so that the electrical conduction of a bundle or even wire may be enhanced. We used density functional theory calculations to study the effect of defects and doping on the electronic structure of metallic, semi-metal and semiconducting carbon nanotubes in order to gain a clear picture of their properties. Additionally, using dopants to increase the conductance across a junction between two carbon nanotubes was studied for different configurations. Finally, interaction potentials obtained via first-principles calculations were generalized by developing mathematical models for the purpose of running simulations at a larger length scale using molecular dynamics. Partial funding was received from CONACyT Scholarship 314419.

  8. Structures, energetics, vibrational spectra of NH4+ (H2O)(n=4,6) clusters: Ab initio calculations and first principles molecular dynamics simulations.

    Science.gov (United States)

    Karthikeyan, S; Singh, Jiten N; Park, Mina; Kumar, Rajesh; Kim, Kwang S

    2008-06-28

    Important structural isomers of NH(4) (+)(H(2)O)(n=4,6) have been studied by using density functional theory, Moller-Plesset second order perturbation theory, and coupled-cluster theory with single, double, and perturbative triple excitations [CCSD(T)]. The zero-point energy (ZPE) correction to the complete basis set limit of the CCSD(T) binding energies and free energies is necessary to identify the low energy structures for NH(4) (+)(H(2)O)(n=4,6) because otherwise wrong structures could be assigned for the most probable structures. For NH(4) (+)(H(2)O)(6), the cage-type structure, which is more stable than the previously reported open structure before the ZPE correction, turns out to be less stable after the ZPE correction. In first principles Car-Parrinello molecular dynamics simulations around 100 K, the combined power spectrum of three lowest energy isomers of NH(4) (+)(H(2)O)(4) and two lowest energy isomers of NH(4) (+)(H(2)O)(6) explains each experimental IR spectrum.

  9. 2D-HB-Network at the air-water interface: A structural and dynamical characterization by means of ab initio and classical molecular dynamics simulations

    Science.gov (United States)

    Pezzotti, Simone; Serva, Alessandra; Gaigeot, Marie-Pierre

    2018-05-01

    Following our previous work where the existence of a special 2-Dimensional H-Bond (2D-HB)-Network was revealed at the air-water interface [S. Pezzotti et al., J. Phys. Chem. Lett. 8, 3133 (2017)], we provide here a full structural and dynamical characterization of this specific arrangement by means of both Density Functional Theory based and Force Field based molecular dynamics simulations. We show in particular that water at the interface with air reconstructs to maximize H-Bonds formed between interfacial molecules, which leads to the formation of an extended and non-interrupted 2-Dimensional H-Bond structure involving on average ˜90% of water molecules at the interface. We also show that the existence of such an extended structure, composed of H-Bonds all oriented parallel to the surface, constrains the reorientional dynamics of water that is hence slower at the interface than in the bulk. The structure and dynamics of the 2D-HB-Network provide new elements to possibly rationalize several specific properties of the air-water interface, such as water surface tension, anisotropic reorientation of interfacial water under an external field, and proton hopping.

  10. Postmodernism, phenomenology and afriphenomenology | Francis ...

    African Journals Online (AJOL)

    In this paper, I aimed to study the relationship between postmodernism and phenomenology. In the study, I established that postmodernism and phenomenology bear similar ontological marking, which base their concepts and methodologies on an individualistic framework. On the basis of such ontological framework, ...

  11. Clustering, microalloying and mechanical properties in Cu/Zr-based glassy models by molecular dynamics simulations and ab-initio computations

    Energy Technology Data Exchange (ETDEWEB)

    Lekka, Ch.E.; Bokas, G.B. [University of Ioannina, Department of Materials Science and Engineering, Ioannina 45100 (Greece); Almyras, G.A. [University of Ioannina, Department of Physics, Ioannina 45110 (Greece); Papageorgiou, D.G. [University of Ioannina, Department of Materials Science and Engineering, Ioannina 45100 (Greece); Evangelakis, G.A., E-mail: gevagel@cc.uoi.gr [University of Ioannina, Department of Physics, Ioannina 45110 (Greece)

    2012-09-25

    Highlights: Black-Right-Pointing-Pointer Cu-Zr MGs consist of interpenetrating ICO-like clusters (superclusters (SCs)). Black-Right-Pointing-Pointer The SCs participate in the accommodation of the tensile deformation. Black-Right-Pointing-Pointer The SCs may exhibit a free of bonds (FoB) plane. Black-Right-Pointing-Pointer Al microalloying changes the SCs' electronic structure inducing FoB planes. Black-Right-Pointing-Pointer Control of SCs' electronic structure may lead to control of MGs' properties. - Abstract: We present results on the microstructure of Cu-Zr metallic glasses (MGs) at equilibrium and under tensile deformation by means of large scale molecular dynamics (MD) simulations and density functional theory (DFT) calculations. We found that the MGs are composed by interpenetrating icosahedral-like (ICO) clusters forming superclusters (SCs). The deformation accommodation is associated with the destruction and recreation of these ICO clusters and SCs. DFT calculations on the Cu{sub 13}Zr{sub 10} SCs with Cu-Cu core atoms revealed the presence of a free of bonds (FoB) plane that could be viewed as analog of a slip plane of the crystalline materials. The microalloying (MA) effect in a similar SC (one of the core atoms substituted by Al) yielded that Al is associated with the formation of a FoB plane. These results provide possible explanations of the experimental findings referring to the short range order, the MA effect and could potentially be used for the design of new MGs.

  12. Phenomenology of atmospheric neutrinos

    Directory of Open Access Journals (Sweden)

    Fedynitch Anatoli

    2016-01-01

    Full Text Available The detection of astrophysical neutrinos, certainly a break-through result, introduced new experimental challenges and fundamental questions about acceleration mechanisms of cosmic rays. On one hand IceCube succeeded in finding an unambiguous proof for the existence of a diffuse astrophysical neutrino flux, on the other hand the precise determination of its spectral index and normalization requires a better knowledge about the atmospheric background at hundreds of TeV and PeV energies. Atmospheric neutrinos in this energy range originate mostly from decays of heavy-flavor mesons, which production in the phase space relevant for prompt leptons is uncertain. Current accelerator-based experiments are limited by detector acceptance and not so much by the collision energy. This paper recaps phenomenological aspects of atmospheric leptons and calculation methods, linking recent progress in flux predictions with particle physics at colliders, in particular the Large Hadron Collider.

  13. Fitting the Phenomenological MSSM

    CERN Document Server

    AbdusSalam, S S; Quevedo, F; Feroz, F; Hobson, M

    2010-01-01

    We perform a global Bayesian fit of the phenomenological minimal supersymmetric standard model (pMSSM) to current indirect collider and dark matter data. The pMSSM contains the most relevant 25 weak-scale MSSM parameters, which are simultaneously fit using `nested sampling' Monte Carlo techniques in more than 15 years of CPU time. We calculate the Bayesian evidence for the pMSSM and constrain its parameters and observables in the context of two widely different, but reasonable, priors to determine which inferences are robust. We make inferences about sparticle masses, the sign of the $\\mu$ parameter, the amount of fine tuning, dark matter properties and the prospects for direct dark matter detection without assuming a restrictive high-scale supersymmetry breaking model. We find the inferred lightest CP-even Higgs boson mass as an example of an approximately prior independent observable. This analysis constitutes the first statistically convergent pMSSM global fit to all current data.

  14. Carbon Nanotube Conditioning: Ab Initio Simulations of the Effect of Interwall Interaction, Defects And Doping on the Electronic Properties of Carbon Nanotubes

    Science.gov (United States)

    Castillo, Matias Soto

    Using carbon nanotubes for electrical conduction applications at the macroscale has been shown to be a difficult task for some time now, mainly, due to defects and impurities present, and lack of uniform electronic properties in synthesized carbon nanotube bundles. Some researchers have suggested that growing only metallic armchair nanotubes and arranging them with an ideal contact length could lead to the ultimate electrical conductivity; however, such recipe presents too high of a cost to pay. A different route is to learn to manage the defects, impurities, and the electronic properties of carbon nanotubes present in bundles grown by current state-of-the-art reactors, so that the electrical conduction of a bundle or even wire may be enhanced. In our work, we have used first-principles density functional theory calculations to study the effect of interwall interaction, defects and doping on the electronic structure of metallic, semi-metal and semiconducting single- and double-walled carbon nanotubes in order to gain a clear picture of their properties. The electronic band gap for a range of zigzag single-walled carbon nanotubes with chiral indices (5,0) - (30,0) was obtained. Their properties were used as a stepping stone in the study of the interwall interaction in double-walled carbon nanotubes, from which it was found that the electronic band gap depends on the type of inner and outer tubes, average diameter, and interwall distance. The effect of vacancy defects was also studied for a range of single-walled carbon nanotubes. It was found that the electronic band gap is reduced for the entire range of zigzag carbon nanotubes, even at vacancy defects concentrations of less than 1%. Finally, interaction potentials obtained via first-principles calculations were generalized by developing mathematical models for the purpose of running simulations at a larger length scale using molecular dynamics of the adsorption doping of diatomic iodine. An ideal adsorption site

  15. Ab initio potential for solids

    DEFF Research Database (Denmark)

    Chetty, N.; Stokbro, Kurt; Jacobsen, Karsten Wedel

    1992-01-01

    . At the most approximate level, the theory is equivalent to the usual effective-medium theory. At all levels of approximation, every term in the total-energy expression is calculated ab initio, that is, without any fitting to experiment or to other calculations. Every step in the approximation procedure can...

  16. Ab-initio ZORA calculations

    NARCIS (Netherlands)

    Faas, S.; Snijders, Jaap; van Lenthe, J.H.; HernandezLaguna, A; Maruani, J; McWeeny, R; Wilson, S

    2000-01-01

    In this paper we present the first application of the ZORA (Zeroth Order Regular Approximation of the Dirac Fock equation) formalism in Ab Initio electronic structure calculations. The ZORA method, which has been tested previously in the context of Density Functional Theory, has been implemented in

  17. Perspective: Ab initio force field methods derived from quantum mechanics

    Science.gov (United States)

    Xu, Peng; Guidez, Emilie B.; Bertoni, Colleen; Gordon, Mark S.

    2018-03-01

    It is often desirable to accurately and efficiently model the behavior of large molecular systems in the condensed phase (thousands to tens of thousands of atoms) over long time scales (from nanoseconds to milliseconds). In these cases, ab initio methods are difficult due to the increasing computational cost with the number of electrons. A more computationally attractive alternative is to perform the simulations at the atomic level using a parameterized function to model the electronic energy. Many empirical force fields have been developed for this purpose. However, the functions that are used to model interatomic and intermolecular interactions contain many fitted parameters obtained from selected model systems, and such classical force fields cannot properly simulate important electronic effects. Furthermore, while such force fields are computationally affordable, they are not reliable when applied to systems that differ significantly from those used in their parameterization. They also cannot provide the information necessary to analyze the interactions that occur in the system, making the systematic improvement of the functional forms that are used difficult. Ab initio force field methods aim to combine the merits of both types of methods. The ideal ab initio force fields are built on first principles and require no fitted parameters. Ab initio force field methods surveyed in this perspective are based on fragmentation approaches and intermolecular perturbation theory. This perspective summarizes their theoretical foundation, key components in their formulation, and discusses key aspects of these methods such as accuracy and formal computational cost. The ab initio force fields considered here were developed for different targets, and this perspective also aims to provide a balanced presentation of their strengths and shortcomings. Finally, this perspective suggests some future directions for this actively developing area.

  18. Photo-induced isomerization of ethylene-bridged azobenzene explored by ab initio based non-adiabatic dynamics simulation: A comparative investigation of the isomerization in the gas and solution phases

    Energy Technology Data Exchange (ETDEWEB)

    Cao Jun; Liu Lihong; Fang Weihai [Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Beijing 100875 (China); Xie Zhizhong [Department of Chemistry, School of Science, Wuhan University of Technology, Wuhan 430070 (China); Zhang Yong [Department of Chemistry, Chemical Biology, and Biomedical Engineering, Stevens Institute of Technology, Castle Point on Hudson, Hoboken, New Jersey 07030 (United States)

    2013-04-07

    Azobenzene is one of the most widely used photoactive units and recently an ethylene-bridged azobenzene (BAB) was reported to have greatly enhanced conversion efficiency, quantum yield, and other favorable properties. As the first step towards exploring its photo-switchable character in real systems, we report here a systematic study on the photoisomerization dynamics between trans (E) and cis (Z) isomers in the gas phase and the CH{sub 3}OH solution, using ab initio based surface hopping and molecular dynamics, which is the first report of dynamics simulation to reveal the environmental effects on BAB photoreactions. Results show that while the relatively faster S{sub 1} relaxation of the photo-induced E{yields}Z process is only mildly affected by the solvent effect, the relatively slower S{sub 1} relaxation of the reverse reaction becomes even slower in the solution compared to the gas phase. The subsequent S{sub 0} dynamics from the conical intersection between S{sub 1} and S{sub 0} (CI{sub E}) to Z is accelerated in solution compared to the gas phase because of avoided re-crossing to the S{sub 1} state, while the S{sub 0} dynamics from the conical intersection between S{sub 1} and S{sub 0} (CI{sub Z}) to E are basically the same in both phases. Overall, the solvent effect was found to enhance the back-and-forth photo-switch efficiency between the Z and E isomers compared to the gas phase, while the quantum yields are reduced. But the solution yields of both the forward and backward photoreactions are still around 0.4. Therefore, BAB may have good photo-responsive properties if used as a photoactive unit in real systems. These results will facilitate future experimental and theoretical studies in this area to help design new azobenzene derivatives as photoactive units in biological processes, nanoscale devices, and photo-responsive materials.

  19. Identity of the SU(3) model phenomenological hamiltonian and the hamiltonian of nonaxial rotator

    International Nuclear Information System (INIS)

    Filippov, G.F.; Avramenko, V.I.; Sokolov, A.M.

    1984-01-01

    Interpretation of nonspheric atomic nuclei spectra on the basis of phenomenological hamiltonians of SU(3) model showed satisfactory agreement of simulation calculations with experimental data. Meanwhile physical sense of phenomenological hamiltonians was not yet discussed. It is shown that phenomenological hamiltonians of SU(3) model are reduced to hamiltonian of nonaxial rotator but with additional items of the third and fourth powers angular momentum operator of rotator

  20. Multiple time step integrators in ab initio molecular dynamics

    International Nuclear Information System (INIS)

    Luehr, Nathan; Martínez, Todd J.; Markland, Thomas E.

    2014-01-01

    Multiple time-scale algorithms exploit the natural separation of time-scales in chemical systems to greatly accelerate the efficiency of molecular dynamics simulations. Although the utility of these methods in systems where the interactions are described by empirical potentials is now well established, their application to ab initio molecular dynamics calculations has been limited by difficulties associated with splitting the ab initio potential into fast and slowly varying components. Here we present two schemes that enable efficient time-scale separation in ab initio calculations: one based on fragment decomposition and the other on range separation of the Coulomb operator in the electronic Hamiltonian. We demonstrate for both water clusters and a solvated hydroxide ion that multiple time-scale molecular dynamics allows for outer time steps of 2.5 fs, which are as large as those obtained when such schemes are applied to empirical potentials, while still allowing for bonds to be broken and reformed throughout the dynamics. This permits computational speedups of up to 4.4x, compared to standard Born-Oppenheimer ab initio molecular dynamics with a 0.5 fs time step, while maintaining the same energy conservation and accuracy

  1. Architecture and Phenomenology: Introduction

    Directory of Open Access Journals (Sweden)

    Brendan O’ Byrne

    2014-07-01

    Full Text Available The implications of philosophical aesthetics in the consideration of architecture have been relatively slight. Part of the reason is the neglect of architecture in the work of Baumgarten, Burke and Kant. Within the discourse of architecture the questions raised for philosophical consideration arising out of practice restricted the area of reflection and investigation. The dominant positions were to become either a version of neo-Kantianism, or a direct re-working of Hegel’s Lectures on Aesthetics. The significance of Kant’s distinction between ‘free’ and ‘dependent beauty’ is analysed, and in consequence the need to philosophically question again the relation of architecture to buiding, to dwelling and space. For this the question of accessibility as raised in the phenomenological enquiry, in the work of Brentano, Sartre, Bachelard, Merleau-Ponty, and especially Heidegger points to a different route for the appraisal of philosophical and architectural relations which are exhibited in the contributions of the 10 authors to this issue of Footprint.

  2. Architecture and Phenomenology: Introduction

    Directory of Open Access Journals (Sweden)

    Brendan O’ Byrne

    2008-10-01

    Full Text Available The implications of philosophical aesthetics in the consideration of architecture have been relatively slight. Part of the reason is the neglect of architecture in the work of Baumgarten, Burke and Kant. Within the discourse of architecture the questions raised for philosophical consideration arising out of practice restricted the area of reflection and investigation. The dominant positions were to become either a version of neo-Kantianism, or a direct re-working of Hegel’s Lectures on Aesthetics. The significance of Kant’s distinction between ‘free’ and ‘dependent beauty’ is analysed, and in consequence the need to philosophically question again the relation of architecture to building, to dwelling and space. For this the question of accessibility as raised in the phenomenological enquiry, in the work of Brentano, Sartre, Bachelard, Merleau-Ponty, and especially Heidegger points to a different route for the appraisal of philosophical and architectural relations which are exhibited in the contributions of the 10 authors to this issue of Footprint.

  3. [Phenomenology of dreams].

    Science.gov (United States)

    Pringuey, Dominique

    2011-10-01

    A phenomenology of dreams searches for meaning, with the aim not only of explaining but also of understanding the experience. What and who is it for? And what about the nearly forgotten dream among the moderns, the banal returning to the nightmare, sleepiness, or dreamlike reverie. Nostalgia for the dream, where we saw a very early state of light, not a ordinaire qu duel. Regret for the dreamlike splendor exceeded by the modeling power of modern aesthetics--film and the explosion of virtual imaging technologies. Disappointment at the discovery of a cognitive permanence throughout sleep and a unique fit with the real upon awaking? An excess of methodological rigor where we validate the logic of the dream, correlating the clinical improvement in psychotherapy and the ability to interpret one's own dreams. The dangerous psychological access when the dream primarily is mine, viewed as a veiled expression of an unspoken desire, or when the dream reveals to me, in an existential conception of man, through time and space, my daily life, my freedom beyond my needs. Might its ultimate sense also mean its abolition? From the story of a famous forgotten dream, based on unexpected scientific data emerges the question: do we dream to forget? The main thing would not be consciousness but confidence, when " the sleeping man, his regard extinguished, dead to himself seizes the light in the night " (Heraclitus).

  4. Phenomenological consequences of supersymmetry

    International Nuclear Information System (INIS)

    Hinchliffe, I.; Littenberg, L.

    1982-01-01

    This report deals with the phenomenological consequences of supersymmetric theories, and with the implications of such theories for future high energy machines. It is concerned only with high energy predictions of supersymmetry; low energy consequences (for example in the K/sub o/anti K/sub o/ system) are discussed in the context of future experiments by another group, and will be mentioned briefly only in the context of constraining existing models. However a brief section is included on the implication for proton decay, although detailed experimental questions are not discussed. The report is organized as follows. Section I consists of a brief review of supersymmetry and the salient features of existing supersymmetric models; this section can be ignored by those familiar with such models since it contains nothing new. Section 2 deals with the consequences for nucleon decay of SUSY. The remaining sections then discuss the physics possibilities of various machines; e anti e in Section 3, ep in Section 4, pp (or anti pp) colliders in Section 5 and fixed target hadron machines in Section 6

  5. Perspectives on string phenomenology

    CERN Document Server

    Kane, Gordon; Kumar, Piyush

    2015-01-01

    The remarkable recent discovery of the Higgs boson at the CERN Large Hadron Collider completed the Standard Model of particle physics and has paved the way for understanding the physics which may lie beyond it. String/M theory has emerged as a broad framework for describing a plethora of diverse physical systems, which includes condensed matter systems, gravitational systems as well as elementary particle physics interactions. If string/M theory is to be considered as a candidate theory of Nature, it must contain an effectively four-dimensional universe among its solutions that is indistinguishable from our own. In these solutions, the extra dimensions of string/M Theory are “compactified” on tiny scales which are often comparable to the Planck length. String phenomenology is the branch of string/M theory that studies such solutions, relates their properties to data, and aims to answer many of the outstanding questions of particle physics beyond the Standard Model. This book contains perspectives on stri...

  6. Dual topological unitarization -- phenomenological aspect

    International Nuclear Information System (INIS)

    Tan, C.I.

    1978-01-01

    An assessment is provided on the viability of dual topological unitarization as a practical scheme for organizing and interpreting hadronic phenomena at current machine energies. Previous detailed reviews are complemented, with emphasis on phenomenological aspects and more recent developments. Diffraction scattering, a test of P--f identity hypothesis, the flavor model, the P--f identity versus the Veneziano two-jet picture, and an illustration of the new phenomenology are included. 24 references

  7. Phenomenologies of Higgs messenger models

    Energy Technology Data Exchange (ETDEWEB)

    Zheng Sibo; Yu Yao; Wu Xinggang [Department of Physics, Chongqing University, Chongqing 401331 (China)

    2011-08-11

    In this Letter, we investigate the phenomenologies of models where the Higgs sector plays the role of messengers in gauge mediation. The minimal Higgs sector and its extension are considered respectively. We find that there exist viable models when an appropriate parity is imposed. Phenomenological features in these kind of models include three sum rules for scalar masses, light gluino as well as one-loop {mu} and two-loop B{mu} terms.

  8. Ab Initio Calculations of Transport in Titanium and Aluminum Mixtures

    Science.gov (United States)

    Walker, Nicholas; Novak, Brian; Tam, Ka Ming; Moldovan, Dorel; Jarrell, Mark

    In classical molecular dynamics simulations, the self-diffusion and shear viscosity of titanium about the melting point have fallen within the ranges provided by experimental data. However, the experimental data is difficult to collect and has been rather scattered, making it of limited value for the validation of these calculations. By using ab initio molecular dynamics simulations within the density functional theory framework, the classical molecular dynamics data can be validated. The dynamical data from the ab initio molecular dynamics can also be used to calculate new potentials for use in classical molecular dynamics, allowing for more accurate classical dynamics simulations for the liquid phase. For metallic materials such as titanium and aluminum alloys, these calculations are very valuable due to an increasing demand for the knowledge of their thermophysical properties that drive the development of new materials. For example, alongside knowledge of the surface tension, viscosity is an important input for modeling the additive manufacturing process at the continuum level. We are developing calculations of the viscosity along with the self-diffusion for aluminum, titanium, and titanium-aluminum alloys with ab initio molecular dynamics. Supported by the National Science Foundation through cooperative agreement OIA-1541079 and the Louisiana Board of Regents.

  9. A classic case of Jahn–Teller effect theory revisited: Ab initio simulation of hyperfine coupling and pseudorotational tunneling in the 1"2E′ state of Na_3

    International Nuclear Information System (INIS)

    Hauser, Andreas W.; Pototschnig, Johann V.; Ernst, Wolfgang E.

    2015-01-01

    Highlights: • Multireference and Coupled Cluster methods are applied to Na_3. • The PES is characterized by an analytical function fitted to ab initio data. • An effective rovibrational Hamiltonian is set up, with all parameters derived ab initio. • The coupling of pseudorotational tunneling and hyperfine interactions is investigated. • The theoretical predictions are compared to microwave spectra. - Abstract: The predictive capabilities of current ab initio approaches are tested in a benchmark study on the well known case of the Na_3 ground state. This molecule is small enough to be treated with computationally demanding methods, but also shows an interesting interplay between Jahn–Teller-, spin-orbit-, rovibrational- and hyperfine-interactions. The necessary parameters for the effective Hamiltonian are derived from the potential energy surface of the 1"2E′ ground state and from spin density evaluations at selected geometries, without any fitting adjustments to experimental data. We compare our results to highly resolved microwave spectra, with the aim to improve previous assignment attempts, where some parameters had to be estimated from fits to measured spectra.

  10. Ab initio studies on [bmim][PF6]–CO2 mixture and CO2 clusters

    Indian Academy of Sciences (India)

    Wintec

    Ionic liquids; supercritical carbon dioxide; ab initio; molecular dynamics. 1. Introduction .... Several experi- mental and simulation studies have been carried out to .... from an analysis of its electronic polarizability (α), which is a measure of the ...

  11. A Phenomenology of Expert Musicianship

    DEFF Research Database (Denmark)

    Høffding, Simon

    This dissertation develops a phenomenology of expert musicianship through an interdisciplinary approach that integrates qualitative interviews with the Danish String Quartet with philosophical analyses drawing on ideas and theses found in phenomenology, philosophy of mind, cognitive science...... and psychology of music. The dissertation is structured through the asking, analyzing and answering of three primary questions, namely: 1) What is it like to be an expert? 2) What is the general phenomenology of expert musicianship? 3) What happens to the self in deep musical absorption? The first question...... targets a central debate in philosophy and psychology on whether reflection is conducive for, or detrimental to, skillful performance. My analyses show that the concepts assumed in the literature on this question are poorly defined and gloss over more important features of expertise. The second question...

  12. Phenomenology of cosmic phase transitions

    International Nuclear Information System (INIS)

    Kaempfer, B.; Lukacs, B.; Paal, G.

    1989-11-01

    The evolution of the cosmic matter from Planck temperature to the atomic combination temperature is considered from a phenomenological point of view. Particular emphasis is devoted to the sequence of cosmic phase transitions. The inflationary era at the temperature of the order of the grand unification energy scale and the quantum chromodynamic confinement transition are dealt with in detail. (author) 131 refs.; 26 figs

  13. Phenomenology and the Empirical Turn

    NARCIS (Netherlands)

    Zwier, Jochem; Blok, Vincent; Lemmens, Pieter

    2016-01-01

    This paper provides a phenomenological analysis of postphenomenological philosophy of technology. While acknowledging that the results of its analyses are to be recognized as original, insightful, and valuable, we will argue that in its execution of the empirical turn, postphenomenology forfeits

  14. Phenomenology beyond the standard model

    Energy Technology Data Exchange (ETDEWEB)

    Lykken, Joseph D.; /Fermilab

    2005-03-01

    An elementary review of models and phenomenology for physics beyond the Standard Model (excluding supersymmetry). The emphasis is on LHC physics. Based upon a talk given at the ''Physics at LHC'' conference, Vienna, 13-17 July 2004.

  15. New perspectives on phenomenological decoherence

    International Nuclear Information System (INIS)

    Melo, Fernando Vaz de; Guzzo, Marcelo Moraes; Peres, Orlando Luis Goulart

    2001-01-01

    Decoherence showed to be a powerful tool in helping to solve the atmospheric Neutrino problem. However a complete analysis was not yet done. In this work we present all the possibilities concerning phenomenological decoherence linked to Neutrino 'problem'. Its possibilities and differences are stressed out in a effort to clarify the whole phenomena. (author)

  16. R-parity breaking phenomenology

    International Nuclear Information System (INIS)

    Vissani, F.

    1996-02-01

    We review various features of the R-parity breaking phenomenology, with particular attention to the low energy observables, and to the patterns of the R-parity breaking interactions that arise in Grand Unified models. (author). 22 refs, 1 fig., 3 tabs

  17. Superstring inspired models and phenomenology

    International Nuclear Information System (INIS)

    Ross, G.G.

    1987-01-01

    An investigation of the effective low-energy theory resulting from the superstring is given. The possible light gauge and chiral super-multiplet structure is considered and a specific model leading to a SU(3)xSU(2)xU(1) gauge group is presented. Phenomenological implications for such models are briefly discussed

  18. Phenomenology of colour exotic fermions

    International Nuclear Information System (INIS)

    Luest, D.

    1986-01-01

    The authors discuss the phenomenological consequences of a dynamical scenario according to which the electroweak symmetry breaking and generation of fermion masses is due to fermions that transform under high colour representations. Particular emphasis is given to the predictions for rare processes and to the spectrum of high colour boundstates. (Auth.)

  19. Interpretive Hermeneutic Phenomenology: Clarifying Understanding ...

    African Journals Online (AJOL)

    The philosophical orientation of Gadamerian hermeneutic phenomenology is explored in this paper. Gadamer offers a hermeneutics of the humanities that differs significantly from models of the human sciences historically rooted in scientific methodologies. In particular, Gadamer proposes that understanding is first a mode ...

  20. Phenomenological Research Method, Design and Procedure: A ...

    African Journals Online (AJOL)

    Phenomenological Research Method, Design and Procedure: A Phenomenological Investigation of the Phenomenon of Being-in-Community as Experienced by Two Individuals Who Have Participated in a Community Building Workshop.

  1. Empirical Phenomenology: A Qualitative Research Approach (The ...

    African Journals Online (AJOL)

    Empirical Phenomenology: A Qualitative Research Approach (The Cologne Seminars) ... and practical application of empirical phenomenology in social research. ... and considers its implications for qualitative methods such as interviewing ...

  2. Learning from Twentieth Century Hermeneutic Phenomenology for ...

    African Journals Online (AJOL)

    The implications of commonalities in the contributions of five key thinkers in twentieth century phenomenology are discussed in relation to both original aims and contemporary projects. It is argued that, contrary to the claims of Husserl, phenomenology can only operate as hermeneutic phenomenology. Hermeneutics arose ...

  3. Virtual synthesis of crystals using ab initio MD: Case study on LiFePO4

    Science.gov (United States)

    Mishra, S. B.; Nanda, B. R. K.

    2017-05-01

    Molecular dynamics simulation technique is fairly successful in studying the structural aspects and dynamics of fluids. Here we study the ability of ab initio molecular dynamics (ab initio MD) to carry out virtual experiments to synthesize new crystalline materials and to predict their structures. For this purpose the olivine phosphate LiFePO4 (LFPO) is used as an example. As transition metal oxides in general are stabilized with layered geometry, we carried out ab initio MD simulations over a hypothetical layered configuration consisting of alternate LiPO2 and FeO2 layers. With intermittent steps of electron minimization, the resulted equilibrium lattice consist of PO4 tetrahedra and distorted Fe-O complexes similar to the one observed in the experimental lattice.

  4. Collective rotation from ab initio theory

    International Nuclear Information System (INIS)

    Caprio, M.A.; Maris, P.; Vary, J.P.; Smith, R.

    2015-01-01

    Through ab initio approaches in nuclear theory, we may now seek to quantitatively understand the wealth of nuclear collective phenomena starting from the underlying internucleon interactions. No-core configuration interaction (NCCI) calculations for p-shell nuclei give rise to rotational bands, as evidenced by rotational patterns for excitation energies, electromagnetic moments and electromagnetic transitions. In this review, NCCI calculations of 7–9 Be are used to illustrate and explore ab initio rotational structure, and the resulting predictions for rotational band properties are compared with experiment. We highlight the robustness of ab initio rotational predictions across different choices for the internucleon interaction. (author)

  5. Communication: Unraveling the 4He droplet-mediated soft-landing from ab initio-assisted and time-resolved density functional simulations: Au@4He300/TiO2(110)

    Science.gov (United States)

    de Lara-Castells, María Pilar; Aguirre, Néstor F.; Stoll, Hermann; Mitrushchenkov, Alexander O.; Mateo, David; Pi, Martí

    2015-04-01

    An ab-initio-based methodological scheme for He-surface interactions and zero-temperature time-dependent density functional theory for superfluid 4He droplets motion are combined to follow the short-time collision dynamics of the Au@4He300 system with the TiO2(110) surface. This composite approach demonstrates the 4He droplet-assisted sticking of the metal species to the surface at low landing energy (below 0.15 eV/atom), thus providing the first theoretical evidence of the experimentally observed 4He droplet-mediated soft-landing deposition of metal nanoparticles on solid surfaces [Mozhayskiy et al., J. Chem. Phys. 127, 094701 (2007) and Loginov et al., J. Phys. Chem. A 115, 7199 (2011)].

  6. Communication: Unraveling the {sup 4}He droplet-mediated soft-landing from ab initio-assisted and time-resolved density functional simulations: Au@{sup 4}He{sub 300}/TiO{sub 2}(110)

    Energy Technology Data Exchange (ETDEWEB)

    Lara-Castells, María Pilar de, E-mail: Pilar.deLara.Castells@csic.es; Aguirre, Néstor F. [Instituto de Física Fundamental (C.S.I.C.), Serrano 123, E-28006 Madrid (Spain); Stoll, Hermann [Institut für Theoretische Chemie, Universität Stuttgart, D-70550 Stuttgart (Germany); Mitrushchenkov, Alexander O. [Université Paris-Est, Laboratoire Modélisation et Simulation Multi Echelle, MSME UMR 8208 CNRS, 5 bd Descartes, 77454 Marne-la-Vallée (France); Mateo, David; Pi, Martí [Department ECM, Facultat de Física, and IN" 2UB, Universitat de Barcelona, Diagonal 645, E-08028 Barcelona (Spain)

    2015-04-07

    An ab-initio-based methodological scheme for He-surface interactions and zero-temperature time-dependent density functional theory for superfluid {sup 4}He droplets motion are combined to follow the short-time collision dynamics of the Au@{sup 4}He{sub 300} system with the TiO{sub 2}(110) surface. This composite approach demonstrates the {sup 4}He droplet-assisted sticking of the metal species to the surface at low landing energy (below 0.15 eV/atom), thus providing the first theoretical evidence of the experimentally observed {sup 4}He droplet-mediated soft-landing deposition of metal nanoparticles on solid surfaces [Mozhayskiy et al., J. Chem. Phys. 127, 094701 (2007) and Loginov et al., J. Phys. Chem. A 115, 7199 (2011)].

  7. The Phenomenology of Small-Scale Turbulence

    Science.gov (United States)

    Sreenivasan, K. R.; Antonia, R. A.

    I have sometimes thought that what makes a man's work classic is often just this multiplicity [of interpretations], which invites and at the same time resists our craving for a clear understanding. Wright (1982, p. 34), on Wittgenstein's philosophy Small-scale turbulence has been an area of especially active research in the recent past, and several useful research directions have been pursued. Here, we selectively review this work. The emphasis is on scaling phenomenology and kinematics of small-scale structure. After providing a brief introduction to the classical notions of universality due to Kolmogorov and others, we survey the existing work on intermittency, refined similarity hypotheses, anomalous scaling exponents, derivative statistics, intermittency models, and the structure and kinematics of small-scale structure - the latter aspect coming largely from the direct numerical simulation of homogeneous turbulence in a periodic box.

  8. [Social actors and phenomenologic modelling].

    Science.gov (United States)

    Laflamme, Simon

    2012-05-01

    The phenomenological approach has a quasi-monopoly in the individual and subjectivity analyses in social sciences. However, the conceptual apparatus associated with this approach is very restrictive. The human being has to be understood as rational, conscious, intentional, interested, and autonomous. Because of this, a large dimension of human activity cannot be taken into consideration: all that does not fit into the analytical categories (nonrational, nonconscious, etc.). Moreover, this approach cannot really move toward a relational analysis unless it is between individuals predefined by its conceptual apparatus. This lack of complexity makes difficult the establishment of links between phenomenology and systemic analysis in which relation (and its derivatives such as recursiveness, dialectic, correlation) plays an essential role. This article intends to propose a way for systemic analysis to apprehend the individual with respect to his complexity.

  9. Phenomenological aspects of mirage mediation

    Energy Technology Data Exchange (ETDEWEB)

    Loewen, Valeri

    2009-07-15

    We consider the possibility that string theory vacua with spontaneously broken supersymmetry and a small positive cosmological constant arise due to hidden sector matter interactions, known as F-uplifting/F-downlifting. We analyze this procedure in a model-independent way in the context of type IIB and heterotic string theory. Our investigation shows that the uplifting/downlifting sector has very important consequences for the resulting phenomenology. Not only does it adjust the vacuum energy, but it can also participate in the process of moduli stabilization. In addition, we find that this sector is the dominant source of supersymmetry breaking. It leads to a hybrid mediation scheme and its signature is a relaxed mirage pattern of the soft supersymmetry breaking terms. The low energy spectra exhibit distinct phenomenological properties and di er from conventional schemes considered so far. (orig.)

  10. Phenomenological aspects of mirage mediation

    International Nuclear Information System (INIS)

    Loewen, Valeri

    2009-07-01

    We consider the possibility that string theory vacua with spontaneously broken supersymmetry and a small positive cosmological constant arise due to hidden sector matter interactions, known as F-uplifting/F-downlifting. We analyze this procedure in a model-independent way in the context of type IIB and heterotic string theory. Our investigation shows that the uplifting/downlifting sector has very important consequences for the resulting phenomenology. Not only does it adjust the vacuum energy, but it can also participate in the process of moduli stabilization. In addition, we find that this sector is the dominant source of supersymmetry breaking. It leads to a hybrid mediation scheme and its signature is a relaxed mirage pattern of the soft supersymmetry breaking terms. The low energy spectra exhibit distinct phenomenological properties and di er from conventional schemes considered so far. (orig.)

  11. Phenomenology of unified gauge theories

    International Nuclear Information System (INIS)

    Ellis, J.

    1983-01-01

    Part I of these lectures treats the standard Glashow-Weinberg-Salam model of weak and electromagnetic interactions, discussing in turn its basic structure and weak neutral currents, charged currents, mixing angles and CP violation, and the phenomenology of weak vector and Higgs bosons. Part II of the lectures discusses the structure of theories of dynamical symmetry breaking such as technicolour, phenomenological consequences, frustrations and alternatives. The third part of these lectures offers the standard menu of grand unified theories (GUTs) of the strong, weak and electromagnetic interactions, including an hors d'oeuvre of constraints on the parameters of the standard model, a main course of baryon number violating processes, and desserts which violate lepton number and CP. The fourth and final part goes through different attempts to remedy the inadequacies of previous theories by invoking supersymmetry and reaching out towards gravitation. (orig./HSI)

  12. Phenomenology and hermeneutics - poles apart?

    DEFF Research Database (Denmark)

    Keller, Kurt Dauer; Feilberg, Casper

    A key dispute within qualitative methodology is the choice between top-down (deductive) and bottom-up (inductive) research approaches. Abduction, on the other hand, has received little attention, even though it would often seem to be a more promising methodology. The phenomenological tradition is...... to qualitative methodology. Thus, like abductive approaches, Ricoeur argues for the necessity of an interplay between explanatory theory and description of the lived understanding of the informant in the development of interpretation....... is marked by a similar dichotomy, whereas hermeneutical phenomenologists argue for the necessity of preunderstanding and theorethical perspectives (van Manen), Husserlian phenomenologists insist on the importance of the epoché together with reduction. The existential phenomenology of Heidegger and Merleau...

  13. Phenomenology of the Higgs boson

    International Nuclear Information System (INIS)

    Ali, A.

    1981-09-01

    The phenomenology of the standard Weinberg-Salam Higgs boson is reviewed with particular emphasis on production mechanisms in high energy e + e - and hadron-hadron collisions. The production processes relevant for the ISABELLE and TEVATRON energies are discussed and their backgrounds estimated. It is argued that the toponium production and radiative decay provides the most hopeful reaction to detect a Higgs in both the e + e - and the hadron-hadron machines. (orig.)

  14. Phenomenology of stochastic exponential growth

    Science.gov (United States)

    Pirjol, Dan; Jafarpour, Farshid; Iyer-Biswas, Srividya

    2017-06-01

    Stochastic exponential growth is observed in a variety of contexts, including molecular autocatalysis, nuclear fission, population growth, inflation of the universe, viral social media posts, and financial markets. Yet literature on modeling the phenomenology of these stochastic dynamics has predominantly focused on one model, geometric Brownian motion (GBM), which can be described as the solution of a Langevin equation with linear drift and linear multiplicative noise. Using recent experimental results on stochastic exponential growth of individual bacterial cell sizes, we motivate the need for a more general class of phenomenological models of stochastic exponential growth, which are consistent with the observation that the mean-rescaled distributions are approximately stationary at long times. We show that this behavior is not consistent with GBM, instead it is consistent with power-law multiplicative noise with positive fractional powers. Therefore, we consider this general class of phenomenological models for stochastic exponential growth, provide analytical solutions, and identify the important dimensionless combination of model parameters, which determines the shape of the mean-rescaled distribution. We also provide a prescription for robustly inferring model parameters from experimentally observed stochastic growth trajectories.

  15. Phenomenology and theory of confinement

    International Nuclear Information System (INIS)

    Pervushin, V.N.

    1987-01-01

    Phenomenological and theoretical arguments of the separation of the hadronization dynamics from confinement and the idea of the ''kinematic'' confinement are discussed. The recent theory contains results which point out that the Wilson criterion and the confinement potentials are not sufficient for explaining the phenomenological confinement in the sense of zero color amplitudes or Green functions. However, these potentials well explain the hadron spectrum and spontaneous breaking of chiral symmetry, i.e., the hadronization dynamics. The ''kinematic'' confinement can be explained by the topological degeneration of all color-particle physical states in QCD. This degeneration arises if the theory is quantized by explicitly solving the gauge and dynamic constraints: all color states are defined up to gauge(phase) factors describing the map of the three-dimensional space onto SU(3) c -group (π 3 (SU(3) c =Z). The total probability of the color particle generation is equal to zero due to the destructive interference of these phase factors. As a result, in QCD there remains only a hadron sector used in the phenomenology

  16. Understanding hydration of Zn(2+) in hydrothermal fluids with ab initio molecular dynamics

    NARCIS (Netherlands)

    Liu, X.; Lu, X.; Wang, R.; Meijer, E.J.

    2011-01-01

    With ab initio molecular dynamics simulations, the free-energy profiles of hydrated Zn2+ are calculated for both gaseous and aqueous systems from ambient to supercritical conditions, and from the derived free-energy information, the speciation of hydrated Zn2+ has been revealed. It is shown that the

  17. Limitations of Ab Initio Predictions of Peptide Binding to MHC Class II Molecules

    DEFF Research Database (Denmark)

    Zhang, Hao; Lund, Ole; Nielsen, Morten

    2010-01-01

    potentials derived from the analysis of known protein structures; energetic evaluation of different peptide snapshots in a molecular dynamics simulation; and direct analysis of contacts made in known 3D structures of peptide:MHC complexes. These methods are ab initio in that they require structural data...

  18. Mechanical properties of carbynes investigated by ab initio total-energy calculations

    DEFF Research Database (Denmark)

    Castelli, Ivano E.; Salvestrini, Paolo; Manini, Nicola

    2012-01-01

    As sp carbon chains (carbynes) are relatively rigid molecular objects, can we exploit them as construction elements in nanomechanics? To answer this question, we investigate their remarkable mechanical properties by ab initio total-energy simulations. In particular, we evaluate their linear...

  19. Philosophy of phenomenology: how understanding aids research.

    Science.gov (United States)

    Converse, Mary

    2012-01-01

    To assist the researcher in understanding the similarities and differences between the Husserlian and Heideggerian philosophies of phenomenology, and how that philosophy can inform nursing research as a useful methodology. Nurse researchers using phenomenology as a methodology need to understand the philosophy of phenomenology to produce a research design that is philosophically congruent. However, phenomenology has a long and complex history of development, and may be difficult to understand and apply. The author draws from Heidegger (1962), Gadamer (2004), and nurse scholars and methodologists. To give the reader a sense of the development of the philosophy of phenomenology, the author briefly recounts its historical origins and interpretations, specifically related to Husserl, Heidegger and Gadamer. The author outlines the ontological and epistemological assumptions of Husserlian and Heideggerian phenomenology and guidance for methodology inspired by these philosophers. Difficulties with engaging in phenomenological research are addressed, especially the processes of phenomenological reduction and bracketing, and the lack of clarity about the methods of interpretation. Despite its complexity, phenomenology can provide the nurse researcher with indepth insight into nursing practice. An understanding of phenomenology can guide nurse researchers to produce results that have meaning in nursing patient care.

  20. Embodiment and psychopathology: a phenomenological perspective.

    Science.gov (United States)

    Fuchs, Thomas; Schlimme, Jann E

    2009-11-01

    To survey recent developments in phenomenological psychopathology. We present the concept of embodiment as a key paradigm of recent interdisciplinary approaches from the areas of philosophy, psychology, psychiatry and neuroscience. This requires a short overview on the phenomenological concept of embodiment; in particular, on the distinction of subject and object body. A psychopathology of embodiment may be based on these and other distinctions, in particular on a polarity of disembodiment and hyperembodiment, which is illustrated by the examples of schizophrenia and depression. Recent contributions to phenomenological accounts of these disorders are presented. Finally, the study discusses the relationship of phenomenological and neuropsychiatric perspectives on embodiment. A phenomenology of embodiment may be combined with enactive approaches to cognitive neuroscience in order to overcome dualist concepts of the mind as an inner realm of representations that mirror the outside world. Phenomenological and ecological concepts of embodiment should also be conjoined to enable a new, advanced understanding of mental illness.

  1. Recent Trends in Superstring Phenomenology

    CERN Document Server

    Bianchi, Massimo

    2009-01-01

    We review for non-experts possible phenomenological scenari in String Theory. In particular we focus on vacuum configurations with intersecting and/or magnetized unoriented D-branes. We will show how a TeV scale tension may be compatible with the existence of Large Extra Dimensions and how anomalous U(1)'s can give rise to interesting signatures at LHC or in cosmic rays. Finally, we discuss unoriented D-brane instantons as a source of non-perturbative effects that can contribute to moduli stabilization and susy braking in combination with fluxes. We conclude with an outlook and directions for future work.

  2. Phenomenology of neutral current interactions

    International Nuclear Information System (INIS)

    Sakurai, J.J.

    1978-01-01

    Neutral-current interactions are discussed within a rather general phenomenological framework without commitment to any particular theoretical model. Three points are kept in mind: what various experiments really measure; the performing of complete experiments to determine the neutral-current couplings; and the testing of models in an objective, emotionally uninvolved manner. The following topics are considered: neutrino-electron scattering, hadronic currents and models, neutrino-induced inclusive hadronic reactions, neutrino-induced exclusive hadronic reactions, and neutral-current phenomena without neutrinos. In conclusion, what has actually been learned about neutral-current interactions is summarized. 9 figures, 2 tables

  3. A PHENOMENOLOGICAL RESEARCH ON MORAL PHILOSOPHY

    OpenAIRE

    CIPRIAN IULIAN ŞOPTICĂ

    2011-01-01

    The subject of this article concerns the what, the how and the whyof moral phenomenology. The first question we take into consideration is „What is moral phenomenology”? The second question which arises is „How to pursue moral phenomenology”? The third question is „Why pursue moral phenomenology”? We will analyze the study Moral phenomenology:foundation issues1, by which the American phenomenologist Uriah Kriegel aims three lines of research: the definition of moral phenomenology and the desc...

  4. A phenomenological calculus of Wiener description space.

    Science.gov (United States)

    Richardson, I W; Louie, A H

    2007-10-01

    The phenomenological calculus is a categorical example of Robert Rosen's modeling relation. This paper is an alligation of the phenomenological calculus and generalized harmonic analysis, another categorical example. Our epistemological exploration continues into the realm of Wiener description space, in which constitutive parameters are extended from vectors to vector-valued functions of a real variable. Inherent in the phenomenology are fundamental representations of time and nearness to equilibrium.

  5. Phenomenology is not Phenomenalism. Is there such a thing as phenomenology of sport?

    Directory of Open Access Journals (Sweden)

    Jan Halák

    2014-06-01

    Full Text Available Background: The application of the philosophical mode of investigation called "phenomenology" in the context of sport. Objective: The goal is to show how and why the phenomenological method is very often misused in sport-related research. Methods: Interpretation of the key texts, explanation of their meaning. Results: The confrontation of concrete sport-related texts with the original meaning of the key phenomenological notions shows mainly three types of misuse - the confusion of phenomenology with immediacy, with an epistemologically subjectivist stance (phenomenalism, and with empirical research oriented towards objects in the world. Conclusions: Many of the discussed authors try to take over the epistemological validity of phenomenology for their research, which itself is not phenomenological, and it seems that this is because they are lacking such a methodological foundation. We believe that an authentically phenomenological analysis of sport is possible, but it must respect the basic distinctions that differentiate phenomenology from other styles of thinking.

  6. Bullies and Victims: A Phenomenological Study

    Science.gov (United States)

    Omizo, Michael M.; Omizo, Sharon A.; Baxa, Gari-Vic C. O.; Miyose, Ross J.

    2006-01-01

    This study presents the results of a phenomenological study with sixteen elementary school children identified as bullies or victims. Implications for school counselors and educators are also discussed.

  7. Phenomenology between Pathos and Response

    Directory of Open Access Journals (Sweden)

    Bernhard Waldenfels

    2011-03-01

    Full Text Available The author calls phenomenological intentionality, into question while taking it, nevertheless, as a starting point. From the analysis of the meaning of phenomena he goes back to a pathic dimension which precedes them. What happens to us or affects us and to what we respond in different ways cannot be reduced to previous horizons. Between pathos and response, there is an irreducible cleft which constitutes a special sort of time-lag. What happens to us comes is always too early; our responses always come too late. Our experience is never completely up to date. In order to explore this pre-semantic and pre-pragmatic depth of experience we need a sort of responsive reduction, which guides all meaning toward something we respond to. In conclusion, the author evokes some areas in which such a revision of phenomenology shows its effects, namely the genesis of life in bioethics, the historical elaboration of memory and the experience of the Other.  

  8. Phenomenological aspects of unified theories

    International Nuclear Information System (INIS)

    Peccei, R.D.

    1987-01-01

    The author briefly discusses two new phenomena of recent interest, the 5/sup th/ force and variant axions. The former, for its elucidation, will require further gravitational experiments, but the author concludes that variant axions are now definitely rules out experimentally. Various aspects of superstring phenomenology are then addressed, including some of the generic predictions of superstrings and some of its generic problems. In particular, he discusses some of the phenomenological consequences of having an extra Z 0 boson and the circumstances under which this excitation is a genuine prediction of superstrings. Since it is likely that a more reliable relic of superstrings will be provided by the presence of superpartners at low energy (≤ TeV), he discusses some of the bounds for squarks and gluinos obtained at the SppS collider and the expectations for their production at the Tevatron. As a final topic, he touches upon some of the consequences that result from having the Fermi scale arise from an underlying theory. Some aspects of the composite Higgs model and of the strongly coupled standard model are briefly reviewed

  9. Phenomenological modeling of abradable wear in turbomachines

    Science.gov (United States)

    Berthoul, Bérenger; Batailly, Alain; Stainier, Laurent; Legrand, Mathias; Cartraud, Patrice

    2018-01-01

    Abradable materials are widely used as coatings within compressor and turbine stages of modern aircraft engines in order to reduce operating blade-tip/casing clearances and thus maximize energy efficiency. However, rubbing occurrences between blade tips and coating liners may lead to high blade vibratory levels and endanger their structural integrity through fatigue mechanisms. Accordingly, there is a need for a better comprehension of the physical phenomena at play and for an accurate modeling of the interaction, in order to predict potentially unsafe events. To this end, this work introduces a phenomenological model of the abradable coating removal based on phenomena reported in the literature and accounting for key frictional and wear mechanisms including plasticity at junctions, ploughing, micro-rupture and machining. It is implemented within an in-house software solution dedicated to the prediction of full three-dimensional blade/abradable coating interactions within an aircraft engine low pressure compressor. Two case studies are considered. The first one compares the results of an experimental abradable test rig and its simulation. The second one deals with the simulation of interactions in a complete low-pressure compressor. The consistency of the model with experimental observations is underlined, and the impact of material parameter variations on the interaction and wear behavior of the blade is discussed. It is found that even though wear patterns are remarkably robust, results are significantly influenced by abradable coating material properties.

  10. Visual Arts as a Tool for Phenomenology

    Directory of Open Access Journals (Sweden)

    Anna S. CohenMiller

    2017-12-01

    Full Text Available In this article I explain the process and benefits of using visual arts as a tool within a transcendental phenomenological study. I present and discuss drawings created and described by four participants over the course of twelve interviews. Findings suggest the utility of visual arts methods within the phenomenological toolset to encourage participant voice through easing communication and facilitating understanding.

  11. Phenomenology as first philosophy | Allsobrook | South African ...

    African Journals Online (AJOL)

    The paper interprets phenomenology as a mode of inquiry that addresses fundamental questions of first philosophy, beyond the limitation of the practice by its leading theorists to the study of mere appearances. I draw on Adorno's critique of phenomenology to show that it has typically functioned as a mode of first ...

  12. Ab Initio Analysis of Auger-Assisted Electron Transfer.

    Science.gov (United States)

    Hyeon-Deuk, Kim; Kim, Joonghan; Prezhdo, Oleg V

    2015-01-15

    Quantum confinement in nanoscale materials allows Auger-type electron-hole energy exchange. We show by direct time-domain atomistic simulation and analytic theory that Auger processes give rise to a new mechanism of charge transfer (CT) on the nanoscale. Auger-assisted CT eliminates the renown Marcus inverted regime, rationalizing recent experiments on CT from quantum dots to molecular adsorbates. The ab initio simulation reveals a complex interplay of the electron-hole and charge-phonon channels of energy exchange, demonstrating a variety of CT scenarios. The developed Marcus rate theory for Auger-assisted CT describes, without adjustable parameters, the experimental plateau of the CT rate in the region of large donor-acceptor energy gap. The analytic theory and atomistic insights apply broadly to charge and energy transfer in nanoscale systems.

  13. Phenomenological reports diagnose accuracy of eyewitness identification decisions.

    Science.gov (United States)

    Palmer, Matthew A; Brewer, Neil; McKinnon, Anna C; Weber, Nathan

    2010-02-01

    This study investigated whether measuring the phenomenology of eyewitness identification decisions aids evaluation of their accuracy. Witnesses (N=502) viewed a simulated crime and attempted to identify two targets from lineups. A divided attention manipulation during encoding reduced the rate of remember (R) correct identifications, but not the rates of R foil identifications or know (K) judgments in the absence of recollection (i.e., K/[1-R]). Both RK judgments and recollection ratings (a novel measure of graded recollection) distinguished correct from incorrect positive identifications. However, only recollection ratings improved accuracy evaluation after identification confidence was taken into account. These results provide evidence that RK judgments for identification decisions function in a similar way as for recognition decisions; are consistent with the notion of graded recollection; and indicate that measures of phenomenology can enhance the evaluation of identification accuracy. Copyright 2009 Elsevier B.V. All rights reserved.

  14. Phenomenology of large Nc QCD

    International Nuclear Information System (INIS)

    Lebed, R.F.

    1999-01-01

    These lectures are designed to introduce the methods and results of large N c QCD in a presentation intended for nuclear and particle physicists alike. Beginning with definitions and motivations of the approach, we demonstrate that all quark and gluon Feynman diagrams are organized into classes based on powers of 1/N c . We then show that this result can be translated into definite statements about mesons and baryons containing arbitrary numbers of constituents. In the mesons, numerous well-known phenomenological properties follow as immediate consequences of simply counting powers of N c , while for the baryons, quantitative large N c analyses of masses and other properties are seen to agree with experiment, even when 'large' N c is set equal to its observed value of 3. Large N c reasoning is also used to explain some simple features of nuclear interactions. (author)

  15. Phenomenology of large Nc QCD

    International Nuclear Information System (INIS)

    Richard Lebed

    1998-01-01

    These lectures are designed to introduce the methods and results of large N c QCD in a presentation intended for nuclear and particle physicists alike. Beginning with definitions and motivations of the approach, they demonstrate that all quark and gluon Feynman diagrams are organized into classes based on powers of 1/N c . They then show that this result can be translated into definite statements about mesons and baryons containing arbitrary numbers of constituents. In the mesons, numerous well-known phenomenological properties follow as immediate consequences of simply counting powers of N c , while for the baryons, quantitative large N c analyses of masses and other properties are seen to agree with experiment, even when ''large'' N c is set equal to its observed value of 3. Large N c reasoning is also used to explain some simple features of nuclear interactions

  16. Observation and phenomenology of glueballs

    International Nuclear Information System (INIS)

    Lindenbaum, S.J.

    1985-01-01

    The experimental evidence and the relevant phenomenology of glueballs are reviewed. The opinion is expressed that the glueball resonance explanation is the only viable one for the data on g/sub T/, g/sub T 1 /, and g/sub T 11 /. It is shown that alternative explanations are either incorrect, or do not fit the data, or both, leading to the conclusion that these states are probably produced by glueballs. The OZI rule is explained. Glueball masses and width are considered. Some conclusions are drawn regarding an OZI suppressed reaction π - p → phi phi n. Glueball candidates from the J/psi radiative decay are discussed. 44 refs., 16 figs

  17. Strong moduli stabilization and phenomenology

    CERN Document Server

    Dudas, Emilian; Mambrini, Yann; Mustafayev, Azar; Olive, Keith A

    2013-01-01

    We describe the resulting phenomenology of string theory/supergravity models with strong moduli stabilization. The KL model with F-term uplifting, is one such example. Models of this type predict universal scalar masses equal to the gravitino mass. In contrast, A-terms receive highly suppressed gravity mediated contributions. Under certain conditions, the same conclusion is valid for gaugino masses, which like A-terms, are then determined by anomalies. In such models, we are forced to relatively large gravitino masses (30-1000 TeV). We compute the low energy spectrum as a function of m_{3/2}. We see that the Higgs masses naturally takes values between 125-130 GeV. The lower limit is obtained from the requirement of chargino masses greater than 104 GeV, while the upper limit is determined by the relic density of dark matter (wino-like).

  18. Phenomenological studies of hadronic collisions

    International Nuclear Information System (INIS)

    van Zijl, M.

    1987-04-01

    Several aspects of hadronic collisions are studied in a phenomenological framework. A Monte Carlo model for initial state parton showers, using a backwards evolution scheme, is presented. Comparisons with experimental data and analytical calculations are made. The consequence of using different fragmentation model on the determination of α s is also investigated. It is found that the different fragmentation models lead to the reconstruction of significantly α s values. Finally the possibility of having several independent parton-parton interactions in a hadron-hadron collision is studied. A model is developed, which takes into account the effects of variable impact parameters. This is implemented in a Monte Carlo computer program and extensive comparisons with experimental data are carried out. There is clear evidence in favour of multiple interactions with variable impact parameters. (author)

  19. Astroparticle physics theory and phenomenology

    CERN Document Server

    Sigl, Günter

    2017-01-01

    This books aims at giving an overview over theoretical and phenomenological aspects of particle astrophysics and particle cosmology. To be of interest for both students and researchers in neighboring fields of physics, it keeps a balance between well established foundations that will not significantly change in the future and a more in-depth treatment of selected subfields in which significant new developments have been taking place recently. These include high energy particle astrophysics, such as cosmic high energy neutrinos, the interplay between detection techniques of dark matter in the laboratory and in high energy cosmic radiation, axion-like particles, and relics of the early Universe such as primordial magnetic fields and gravitational waves. It also contains exercises and thus will be suitable for both introductory and advanced courses in astroparticle physics.

  20. Quantum groups in hadron phenomenology

    International Nuclear Information System (INIS)

    Gavrilik, A.M.

    1997-01-01

    We show that application of quantum unitary groups, in place of ordinary flavor SU(n f ), to such static aspects of hadron phenomenology as hadron masses and mass formulas is indeed fruitful. So-called q-deformed mass formulas are given for octet baryons 1/2 + and decuplet baryons 3/2 + , as well as for the case of vector mesons 1 - involving heavy flavors. For deformation parameter q, rigid fixation of values is used. New mass sum rules of remarkable accuracy are presented. As shown in decuplet case, the approach accounts for effects highly nonlinear in SU(3)-breaking. Topological implication (possible connection with knots) for singlet vector mesons and the relation q ↔ Θ c (Cabibbo angle) in case of baryons are considered

  1. Observation and phenomenology of glueballs

    Energy Technology Data Exchange (ETDEWEB)

    Lindenbaum, S.J.

    1985-01-01

    The experimental evidence and the relevant phenomenology of glueballs are reviewed. The opinion is expressed that the glueball resonance explanation is the only viable one for the data on g/sub T/, g/sub T/sup 1//, and g/sub T/sup 11//. It is shown that alternative explanations are either incorrect, or do not fit the data, or both, leading to the conclusion that these states are probably produced by glueballs. The OZI rule is explained. Glueball masses and width are considered. Some conclusions are drawn regarding an OZI suppressed reaction ..pi../sup -/p ..-->.. phi phi n. Glueball candidates from the J/psi radiative decay are discussed. 44 refs., 16 figs. (LEW)

  2. Ab initio valence calculations in chemistry

    CERN Document Server

    Cook, D B

    1974-01-01

    Ab Initio Valence Calculations in Chemistry describes the theory and practice of ab initio valence calculations in chemistry and applies the ideas to a specific example, linear BeH2. Topics covered include the Schrödinger equation and the orbital approximation to atomic orbitals; molecular orbital and valence bond methods; practical molecular wave functions; and molecular integrals. Open shell systems, molecular symmetry, and localized descriptions of electronic structure are also discussed. This book is comprised of 13 chapters and begins by introducing the reader to the use of the Schrödinge

  3. A PHENOMENOLOGICAL RESEARCH ON MORAL PHILOSOPHY

    Directory of Open Access Journals (Sweden)

    CIPRIAN IULIAN ŞOPTICĂ

    2011-05-01

    Full Text Available The subject of this article concerns the what, the how and the whyof moral phenomenology. The first question we take into consideration is „What is moral phenomenology”? The second question which arises is „How to pursue moral phenomenology”? The third question is „Why pursue moral phenomenology”? We will analyze the study Moral phenomenology:foundation issues1, by which the American phenomenologist Uriah Kriegel aims three lines of research: the definition of moral phenomenology and the description of field research within the phenomenological tradition; the establishment of a method of moral phenomenology research; the emphasis of the purpose of such research and its importance for moral philosophy in general.

  4. SLED phenomenology: curvature vs. volume

    International Nuclear Information System (INIS)

    Niedermann, Florian; Schneider, Robert

    2016-01-01

    We assess the question whether the SLED (Supersymmetric Large Extra Dimensions) model admits phenomenologically viable solutions with 4D maximal symmetry. We take into account a finite brane width and a scale invariance (SI) breaking dilaton-brane coupling, both of which should be included in a realistic setup. Provided that the brane tension and the microscopic size of the brane take generic values set by the fundamental bulk Planck scale, we find that either the 4D curvature or the size of the extra dimensions is unacceptably large. Since this result is independent of the dilaton-brane couplings, it provides the biggest challenge to the SLED program. In addition, to quantify its potential with respect to the cosmological constant problem, we infer the amount of tuning on model parameters required to obtain a sufficiently small 4D curvature. A first answer was recently given in http://dx.doi.org/10.1007/JHEP02(2016)025, showing that 4D flat solutions are only ensured in the SI case by imposing a tuning relation, even if a brane-localized flux is included. In this companion paper, we find that the tuning can in fact be avoided for certain SI breaking brane-dilaton couplings, but only at the price of worsening the phenomenological problem. Our results are obtained by solving the full coupled Einstein-dilaton system in a completely consistent way. The brane width is implemented using a well-known ring regularization. In passing, we note that for the couplings considered here the results of http://dx.doi.org/10.1007/JHEP02(2016)025 (which only treated infinitely thin branes) are all consistently recovered in the thin brane limit, and how this can be reconciled with the concerns about their correctness, recently brought up in http://dx.doi.org/10.1007/JHEP01(2016)017.

  5. Serious Gaming for Test & Evaluation of Clean-Slate (Ab Initio) National Airspace System (NAS) Designs

    Science.gov (United States)

    Allen, B. Danette; Alexandrov, Natalia

    2016-01-01

    Incremental approaches to air transportation system development inherit current architectural constraints, which, in turn, place hard bounds on system capacity, efficiency of performance, and complexity. To enable airspace operations of the future, a clean-slate (ab initio) airspace design(s) must be considered. This ab initio National Airspace System (NAS) must be capable of accommodating increased traffic density, a broader diversity of aircraft, and on-demand mobility. System and subsystem designs should scale to accommodate the inevitable demand for airspace services that include large numbers of autonomous Unmanned Aerial Vehicles and a paradigm shift in general aviation (e.g., personal air vehicles) in addition to more traditional aerial vehicles such as commercial jetliners and weather balloons. The complex and adaptive nature of ab initio designs for the future NAS requires new approaches to validation, adding a significant physical experimentation component to analytical and simulation tools. In addition to software modeling and simulation, the ability to exercise system solutions in a flight environment will be an essential aspect of validation. The NASA Langley Research Center (LaRC) Autonomy Incubator seeks to develop a flight simulation infrastructure for ab initio modeling and simulation that assumes no specific NAS architecture and models vehicle-to-vehicle behavior to examine interactions and emergent behaviors among hundreds of intelligent aerial agents exhibiting collaborative, cooperative, coordinative, selfish, and malicious behaviors. The air transportation system of the future will be a complex adaptive system (CAS) characterized by complex and sometimes unpredictable (or unpredicted) behaviors that result from temporal and spatial interactions among large numbers of participants. A CAS not only evolves with a changing environment and adapts to it, it is closely coupled to all systems that constitute the environment. Thus, the ecosystem that

  6. Ab initio study of electron-ion structure factors in binary liquids with different types of chemical bonding

    International Nuclear Information System (INIS)

    Klevets, Ivan; Bryk, Taras

    2014-01-01

    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

  7. Calcium ions in aqueous solutions: Accurate force field description aided by ab initio molecular dynamics and neutron scattering

    Science.gov (United States)

    Martinek, Tomas; Duboué-Dijon, Elise; Timr, Štěpán; Mason, Philip E.; Baxová, Katarina; Fischer, Henry E.; Schmidt, Burkhard; Pluhařová, Eva; Jungwirth, Pavel

    2018-06-01

    We present a combination of force field and ab initio molecular dynamics simulations together with neutron scattering experiments with isotopic substitution that aim at characterizing ion hydration and pairing in aqueous calcium chloride and formate/acetate solutions. Benchmarking against neutron scattering data on concentrated solutions together with ion pairing free energy profiles from ab initio molecular dynamics allows us to develop an accurate calcium force field which accounts in a mean-field way for electronic polarization effects via charge rescaling. This refined calcium parameterization is directly usable for standard molecular dynamics simulations of processes involving this key biological signaling ion.

  8. Ab Initio Liquid Water Dynamics in Aqueous TMAO Solution.

    Science.gov (United States)

    Usui, Kota; Hunger, Johannes; Sulpizi, Marialore; Ohto, Tatsuhiko; Bonn, Mischa; Nagata, Yuki

    2015-08-20

    Ab initio molecular dynamics (AIMD) simulations in trimethylamine N-oxide (TMAO)-D2O solution are employed to elucidate the effects of TMAO on the reorientational dynamics of D2O molecules. By decomposing the O-D groups of the D2O molecules into specific subensembles, we reveal that water reorientational dynamics are retarded considerably in the vicinity of the hydrophilic TMAO oxygen (O(TMAO)) atom, due to the O-D···O(TMAO) hydrogen-bond. We find that this reorientational motion is governed by two distinct mechanisms: The O-D group rotates (1) after breaking the O-D···O(TMAO) hydrogen-bond, or (2) together with the TMAO molecule while keeping this hydrogen-bond intact. While the orientational slow-down is prominent in the AIMD simulation, simulations based on force field models exhibit much faster dynamics. The simulated angle-resolved radial distribution functions illustrate that the O-D···O(TMAO) hydrogen-bond has a strong directionality through the sp(3) orbital configuration in the AIMD simulation, and this directionality is not properly accounted for in the force field simulation. These results imply that care must be taken when modeling negatively charged oxygen atoms as single point charges; force field models may not adequately describe the hydration configuration and dynamics.

  9. Automated adaptive inference of phenomenological dynamical models

    Science.gov (United States)

    Daniels, Bryan

    Understanding the dynamics of biochemical systems can seem impossibly complicated at the microscopic level: detailed properties of every molecular species, including those that have not yet been discovered, could be important for producing macroscopic behavior. The profusion of data in this area has raised the hope that microscopic dynamics might be recovered in an automated search over possible models, yet the combinatorial growth of this space has limited these techniques to systems that contain only a few interacting species. We take a different approach inspired by coarse-grained, phenomenological models in physics. Akin to a Taylor series producing Hooke's Law, forgoing microscopic accuracy allows us to constrain the search over dynamical models to a single dimension. This makes it feasible to infer dynamics with very limited data, including cases in which important dynamical variables are unobserved. We name our method Sir Isaac after its ability to infer the dynamical structure of the law of gravitation given simulated planetary motion data. Applying the method to output from a microscopically complicated but macroscopically simple biological signaling model, it is able to adapt the level of detail to the amount of available data. Finally, using nematode behavioral time series data, the method discovers an effective switch between behavioral attractors after the application of a painful stimulus.

  10. Ab Initio molecular dynamics with excited electrons

    NARCIS (Netherlands)

    Alavi, A.; Kohanoff, J.; Parrinello, M.; Frenkel, D.

    1994-01-01

    A method to do ab initio molecular dynamics suitable for metallic and electronically hot systems is described. It is based on a density functional which is costationary with the finite-temperature functional of Mermin, with state being included with possibly fractional occupation numbers.

  11. An ab initio and TD DFT

    Indian Academy of Sciences (India)

    The photophysical behaviour of N-(2-hydroxy benzylidene) aniline or most commonly known as salicylideneaniline (SA) has been investigated using the ab initio and DFT levels of theory. The quantum chemical calculations show that the optimized non planar enol (1) form of the SA molecule is the most stable conformer ...

  12. Exploring the ab initio/classical free energy perturbation method: The hydration free energy of water

    International Nuclear Information System (INIS)

    Sakane, Shinichi; Yezdimer, Eric M.; Liu, Wenbin; Barriocanal, Jose A.; Doren, Douglas J.; Wood, Robert H.

    2000-01-01

    The ab initio/classical free energy perturbation (ABC-FEP) method proposed previously by Wood et al. [J. Chem. Phys. 110, 1329 (1999)] uses classical simulations to calculate solvation free energies within an empirical potential model, then applies free energy perturbation theory to determine the effect of changing the empirical solute-solvent interactions to corresponding interactions calculated from ab initio methods. This approach allows accurate calculation of solvation free energies using an atomistic description of the solvent and solute, with interactions calculated from first principles. Results can be obtained at a feasible computational cost without making use of approximations such as a continuum solvent or an empirical cavity formation energy. As such, the method can be used far from ambient conditions, where the empirical parameters needed for approximate theories of solvation may not be available. The sources of error in the ABC-FEP method are the approximations in the ab initio method, the finite sample of configurations, and the classical solvent model. This article explores the accuracy of various approximations used in the ABC-FEP method by comparing to the experimentally well-known free energy of hydration of water at two state points (ambient conditions, and 973.15 K and 600 kg/m3). The TIP4P-FQ model [J. Chem. Phys. 101, 6141 (1994)] is found to be a reliable solvent model for use with this method, even at supercritical conditions. Results depend strongly on the ab initio method used: a gradient-corrected density functional theory is not adequate, but a localized MP2 method yields excellent agreement with experiment. Computational costs are reduced by using a cluster approximation, in which ab initio pair interaction energies are calculated between the solute and up to 60 solvent molecules, while multi-body interactions are calculated with only a small cluster (5 to 12 solvent molecules). Sampling errors for the ab initio contribution to

  13. Low-energy phenomenological chiral Lagrangians

    International Nuclear Information System (INIS)

    Cavopol, A.V.

    1987-01-01

    We develop a phenomenological Lagrangian that satisfies the requirements of the so called alternative schemes designed to model low energy meson phenomenology. Linear and nonlinear σ type Lagrangians and symmetry breaking schemes are used to describe pions that exhibit masses proportional to the square of the symmetry breaking term's coefficient, ε. (m π 2 ∼ 0(ε 2 )). The invariance of the theory under coordinate dependent transformations is achieved by introducing gauge fields for both linear and nonlinear Lagrangians. Finally, analogies between the minimal symmetry breaking terms in Quantum Electrodynamics and in our phenomenological lagrangians are used to generate a discussion of the quark-pion mass dependence indicated by the model

  14. Ab initio theory for current-induced molecular switching: Melamine on Cu(001)

    KAUST Repository

    Ohto, Tatsuhiko

    2013-05-28

    Melamine on Cu(001) is mechanically unstable under the current of a scanning tunneling microscope tip and can switch among configurations. However, these are not equally accessible, and the switching critical current depends on the bias polarity. In order to explain such rich phenomenology, we have developed a scheme to evaluate the evolution of the reaction paths and activation barriers as a function of bias, which is rooted in the nonequilibrium Green\\'s function method implemented within density functional theory. This, combined with the calculation of the inelastic electron tunneling spectroscopy signal, allows us to identify the vibrational modes promoting the observed molecular conformational changes. Finally, once our ab initio results are used within a resonance model, we are able to explain the details of the switching behavior, such as its dependence on the bias polarity, and the noninteger power relation between the reaction rate constants and both the bias voltage and the electric current. © 2013 American Physical Society.

  15. Ab initio theory for current-induced molecular switching: Melamine on Cu(001)

    KAUST Repository

    Ohto, Tatsuhiko; Rungger, Ivan; Yamashita, Koichi; Nakamura, Hisao; Sanvito, Stefano

    2013-01-01

    Melamine on Cu(001) is mechanically unstable under the current of a scanning tunneling microscope tip and can switch among configurations. However, these are not equally accessible, and the switching critical current depends on the bias polarity. In order to explain such rich phenomenology, we have developed a scheme to evaluate the evolution of the reaction paths and activation barriers as a function of bias, which is rooted in the nonequilibrium Green's function method implemented within density functional theory. This, combined with the calculation of the inelastic electron tunneling spectroscopy signal, allows us to identify the vibrational modes promoting the observed molecular conformational changes. Finally, once our ab initio results are used within a resonance model, we are able to explain the details of the switching behavior, such as its dependence on the bias polarity, and the noninteger power relation between the reaction rate constants and both the bias voltage and the electric current. © 2013 American Physical Society.

  16. Heavy quark and sparticle phenomenology

    International Nuclear Information System (INIS)

    Barger, V.

    1985-01-01

    Data from the CERN p anti p collider provide a new avenue for the study of heavy-quark production and possibly also provide the first indication for the sparticles of supersymmetry. This discussion of the associated phenomenology begins with charm and bottom quarks, proceeds to the strategies that lead to top quark identification, and concludes with possible supersymmetry scenarios to explain the events observed by the UA1 collaboration with large missing transverse momentum. The fusion predictions of single muon and dimuon rates are in the ballpark of UA1 observations. The discovery of isolated like-sign dimuons is at present an anomaly. The p anti p collider is a good place to do B physics, and answer the question of whether B 0 - anti B 0 mixing occurs. Also, it should soon be possible to identify a few dimuon events of W → t anti b and t anti t origins. Finally, enhanced charm in jets, if established, would have to be ascribed to non-perturbative QCD effects. In conclusion, if the UA1 monojets are of supersymmetry origin, then squark and gluino masses are already tightly constrained and dijet events with large missing transverse momentum should help distinguish between the two most promising scenarios. The top signal is not being faked by sparticles. (Nogami, K.)

  17. Phenomenology of the CAH+ measure

    International Nuclear Information System (INIS)

    Salem, Michael P.; Vilenkin, Alexander

    2011-01-01

    The CAH+ measure regulates the infinite spacetime volume of the multiverse by constructing a surface of constant comoving apparent horizon (CAH) and then removing the future light cones of all points on that surface (the latter prescription is referred to by the + in the name of the measure). This measure was motivated by the conjectured duality between the bulk of the multiverse and its future infinity and by the causality condition, requiring that the cutoff surfaces of the measure should be spacelike or null. Here we investigate the phenomenology of the CAH+ measure and find that it does not suffer from any known pathologies. The distribution for the cosmological constant Λ derived from this measure is in a good agreement with the observed value, and the distribution for the number of inflationary e-foldings satisfies the observational constraint. The CAH+ measure does not exhibit any 'runaway' behaviors at zero or negative values of Lambda, which have been recently shown to afflict a number of other measures.

  18. Phenomenology of ELDER dark matter

    Science.gov (United States)

    Kuflik, Eric; Perelstein, Maxim; Lorier, Nicolas Rey-Le; Tsai, Yu-Dai

    2017-08-01

    We explore the phenomenology of Elastically Decoupling Relic (ELDER) dark matter. ELDER is a thermal relic whose present density is determined primarily by the cross-section of its elastic scattering off Standard Model (SM) particles. Assuming that this scattering is mediated by a kinetically mixed dark photon, we argue that the ELDER scenario makes robust predictions for electron-recoil direct-detection experiments, as well as for dark photon searches. These predictions are independent of the details of interactions within the dark sector. Together with the closely related Strongly-Interacting Massive Particle (SIMP) scenario, the ELDER predictions provide a physically motivated, well-defined target region, which will be almost entirely accessible to the next generation of searches for sub-GeV dark matter and dark photons. We provide useful analytic approximations for various quantities of interest in the ELDER scenario, and discuss two simple renormalizable toy models which incorporate the required strong number-changing interactions among the ELDERs, as well as explicitly implement the coupling to electrons via the dark photon portal.

  19. AAMQS: a non-linear phenomenological tool

    International Nuclear Information System (INIS)

    Milhano, Jose Guilherme; Albacete, Javier L.; Armesto, Nestor; Quiroga-Arias, Paloma; Salgado, Carlos A.

    2011-01-01

    We demonstrate the phenomenological potential of the Balitsky-Kovchegov equation with running coupling by showing its ability to accurately describe the combined H1/ZEUS data for DIS reduced cross section.

  20. AAMQS: a non-linear phenomenological tool

    Energy Technology Data Exchange (ETDEWEB)

    Milhano, Jose Guilherme, E-mail: guilherme.milhano@ist.utl.p [CENTRA, Departamento de Fisica, Instituto Superior Tecnico (IST), Av. Rovisco Pais 1, P-1049-001 Lisboa (Portugal); Physics Department, Theory Unit, CERN, CH-1211 Geneve 23 (Switzerland); Albacete, Javier L. [Institut de Physique Theorique, CEA/Saclay, 91191 Gif-sur-Yvette cedex (France); URA 2306, unite de recherche associee au CNRS (France); Armesto, Nestor; Quiroga-Arias, Paloma; Salgado, Carlos A. [Departamento de Fisica de Particulas and IGFAE, Universidade de Santiago de Compostela 15706 Santiago de Compostela (Spain)

    2011-04-01

    We demonstrate the phenomenological potential of the Balitsky-Kovchegov equation with running coupling by showing its ability to accurately describe the combined H1/ZEUS data for DIS reduced cross section.

  1. Light front quantum chromodynamics: Towards phenomenology

    Indian Academy of Sciences (India)

    Light front dynamics; quantum chromodynamics; deep inelastic scattering. PACS Nos 11.10. ... What makes light front dynamics appealing from high energy phenomenology point of view? .... given in terms of Poincarй generators by. MВ = W P ...

  2. Phenomenological approaches in psychology and health sciences

    DEFF Research Database (Denmark)

    Davidsen, A.

    2013-01-01

    and Critical Narrative Analysis, methods which are theoretically founded in phenomenology. This methodological development and the inevitable contribution of interpretation are illustrated by a case from my own research about psychological interventions and the process of understanding in general practice....

  3. Style as a Symptom: A Phenomenological Perspective.

    Science.gov (United States)

    Gregorc, Anthony F.

    1984-01-01

    Findings from early and current phenomenological studies indicate that stylistic characteristics are indicators of psychological forces that guide interactions with the world. Implications of how this theory relates to learning and teaching styles are discussed. (DF)

  4. Moral Education: Its Historical and Phenomenological Foundations.

    Science.gov (United States)

    Skorpen, Erling

    1984-01-01

    Presents a historically based outline of six stages of human normative development. Elucidates this outline phenomenologically and derives a hierarchical scheme of normative behavior from which to develop programs of moral education. (SK)

  5. Deuteron stripping reactions using dirac phenomenology

    Science.gov (United States)

    Hawk, E. A.; McNeil, J. A.

    2001-04-01

    In this work deuteron stripping reactions are studied using the distorted wave born approximation employing dirac phenomenological potentials. In 1982 Shepard and Rost performed zero-range dirac phenomenological stripping calculations and found a dramatic reduction in the predicted cross sections when compared with similar nonrelativistic calculations. We extend the earlier work by including full finite range effects as well as the deuteron's internal D-state. Results will be compared with traditional nonrelativistic approaches and experimental data at low energy.

  6. Ethics in Husserl’s Phenomenology

    OpenAIRE

    Hasan FathZadeh

    2013-01-01

    Starting with the ego's consciousness and emphasizing on staying at this realm, Husserl is accused of ignoring the absolute alterity of the other and reducing it to the presence of consciousness. By reducing the other he misses ethics and so embeds the violence at the heart of phenomenological discourse. Here we discuss on this criticism and then we try to defend Husserl against it. By putting phenomenology in its eidetic realm, we will try to answer these criticisms.

  7. Phenomenological aspects of D-branes

    International Nuclear Information System (INIS)

    Quevedo, F.

    2003-01-01

    A general overview is presented on string phenomenology, emphasizing the role played by D-branes. A general discussion of the main challenges for string phenomenology is followed by recent progress made in constructing realistic models from D-branes and anti-branes at singularities and also from intersecting D-branes. Some possible cosmological implications of these classes of string models are also mentioned. (author)

  8. The Phenomenological Pomeron. What is it?

    International Nuclear Information System (INIS)

    Donnachie, A.

    1994-01-01

    The standard phenomenology of the soft pomeron is recalled. The evidence for the soft pomeron having a well-defined Parton content is outlined. The role of the pomeron in deep inelastic scattering at small x is discussed, and it is suggested that the standard phenomenology is incompatible with the HERA data. It is shown how minijets can be included naturally as part of the soft pomeron, and that they do not contribute separately to total cross sections

  9. Edmund Husserl's Phenomenology of Habituality and Habitus

    OpenAIRE

    Moran, Dermot

    2011-01-01

    Habit is a key concept in Husserl’s genetic phenomenology. In this paper, I want to flesh out Husserl’s conception of habit (for which he employs a wide variety of terms including: Habitus, Habitualität, Gewohnheit, das Habituelle, Habe, Besitz, Sitte, Tradition) to illustrate the complexity, range and depth of the phenomenological treatment of habit. I shall show that Husserl was by no means offering a limited Cartesian intellectualist explication of habitual action, rather he attempted to c...

  10. Phenomenological aspects of D-branes

    Energy Technology Data Exchange (ETDEWEB)

    Quevedo, F [Centre for Mathematical Sciences, DAMTP, University of Cambridge, Cambridge (United Kingdom)

    2003-08-15

    A general overview is presented on string phenomenology, emphasizing the role played by D-branes. A general discussion of the main challenges for string phenomenology is followed by recent progress made in constructing realistic models from D-branes and anti-branes at singularities and also from intersecting D-branes. Some possible cosmological implications of these classes of string models are also mentioned. (author)

  11. High-throughput ab-initio dilute solute diffusion database.

    Science.gov (United States)

    Wu, Henry; Mayeshiba, Tam; Morgan, Dane

    2016-07-19

    We demonstrate automated generation of diffusion databases from high-throughput density functional theory (DFT) calculations. A total of more than 230 dilute solute diffusion systems in Mg, Al, Cu, Ni, Pd, and Pt host lattices have been determined using multi-frequency diffusion models. We apply a correction method for solute diffusion in alloys using experimental and simulated values of host self-diffusivity. We find good agreement with experimental solute diffusion data, obtaining a weighted activation barrier RMS error of 0.176 eV when excluding magnetic solutes in non-magnetic alloys. The compiled database is the largest collection of consistently calculated ab-initio solute diffusion data in the world.

  12. Quantitative verification of ab initio self-consistent laser theory.

    Science.gov (United States)

    Ge, Li; Tandy, Robert J; Stone, A D; Türeci, Hakan E

    2008-10-13

    We generalize and test the recent "ab initio" self-consistent (AISC) time-independent semiclassical laser theory. This self-consistent formalism generates all the stationary lasing properties in the multimode regime (frequencies, thresholds, internal and external fields, output power and emission pattern) from simple inputs: the dielectric function of the passive cavity, the atomic transition frequency, and the transverse relaxation time of the lasing transition.We find that the theory gives excellent quantitative agreement with full time-dependent simulations of the Maxwell-Bloch equations after it has been generalized to drop the slowly-varying envelope approximation. The theory is infinite order in the non-linear hole-burning interaction; the widely used third order approximation is shown to fail badly.

  13. Counting vacancies and nitrogen-vacancy centers in detonation nanodiamond† †Electronic supplementary information (ESI) available: (1) DND synthesis; (2) HRTEM and EELS characterization methods; (3) EELS simulation method; (4) supporting figures of EELS simulations; (5) soft-X-ray K-edge spectra of the DND; and (6) ab initio N-V center modeling method. See DOI: 10.1039/C6NR01888B Click here for additional data file.

    Science.gov (United States)

    Barnard, Amanda S.; Dwyer, Christian; Boothroyd, Chris B.; Hocking, Rosalie K.; Ōsawa, Eiji

    2016-01-01

    Detonation nanodiamond particles (DND) contain highly-stable nitrogen-vacancy (N-V) centers, making it important for quantum-optical and biotechnology applications. However, due to the small particle size, the N-V concentrations are believed to be intrinsically very low, spawning efforts to understand the formation of N-V centers and vacancies, and increase their concentration. Here we show that vacancies in DND can be detected and quantified using simulation-aided electron energy loss spectroscopy. Despite the small particle size, we find that vacancies exist at concentrations of about 1 at%. Based on this experimental finding, we use ab initio calculations to predict that about one fifth of vacancies in DND form N-V centers. The ability to directly detect and quantify vacancies in DND, and predict the corresponding N-V formation probability, has a significant impact to those emerging technologies where higher concentrations and better dispersion of N-V centres are critically required. PMID:27147128

  14. Being Mindful as a Phenomenological Attitude.

    Science.gov (United States)

    Gustin, Lena Wiklund

    2017-08-01

    The purpose of this article is to reflect on being mindful as a phenomenological attitude rather than on describing mindfulness as a therapeutic intervention. I will also explore the possibilities that being mindful might open up in relation to nursing research and holistic nursing. I will describe and interpret mindfulness as a state of being by means of van Manen's phenomenological method, using the language of phenomenology rather than the language of reductionist science. Thus, this article can be considered a reflective narrative, describing both the process of orienting to the phenomenon, making preunderstandings-including own experiences of mindfulness-visible, and a thematic analysis of nine scientific articles describing the phenomenon. Being mindful as a phenomenological attitude can be described as a deliberate intentionality, where the person is present in the moment and open to what is going on, bridling personal values and accepting the unfamiliar, thus achieving a sense of being peacefully situated in the world, and able to apprehend one's being-in-the-world. Being mindful as a phenomenological attitude can contribute not only to phenomenological nursing research but also support nurses' presence and awareness.

  15. Phenomenology and its application in medicine.

    Science.gov (United States)

    Carel, Havi

    2011-02-01

    Phenomenology is a useful methodology for describing and ordering experience. As such, phenomenology can be specifically applied to the first person experience of illness in order to illuminate this experience and enable health care providers to enhance their understanding of it. However, this approach has been underutilized in the philosophy of medicine as well as in medical training and practice. This paper demonstrates the usefulness of phenomenology to clinical medicine. In order to describe the experience of illness, we need a phenomenological approach that gives the body a central role and acknowledges the primacy of perception. I present such a phenomenological method and show how it could usefully illuminate the experience of illness through a set of concepts taken from Merleau-Ponty. His distinction between the biological body and the body as lived, analysis of the habitual body, and the notions of motor intentionality and intentional arc are used to capture the experience of illness. I then discuss the applications this approach could have in medicine. These include narrowing the gap between objective assessments of well-being in illness and subjective experiences which are varied and diverse; developing a more attuned dialogue between physicians and patients based on a thick understanding of illness; developing research methods that are informed by phenomenology and thus go beyond existing qualitative methods; and providing medical staff with a concrete understanding of the impact of illness on the life-world of patients.

  16. Approximate deconvolution models of turbulence analysis, phenomenology and numerical analysis

    CERN Document Server

    Layton, William J

    2012-01-01

    This volume presents a mathematical development of a recent approach to the modeling and simulation of turbulent flows based on methods for the approximate solution of inverse problems. The resulting Approximate Deconvolution Models or ADMs have some advantages over more commonly used turbulence models – as well as some disadvantages. Our goal in this book is to provide a clear and complete mathematical development of ADMs, while pointing out the difficulties that remain. In order to do so, we present the analytical theory of ADMs, along with its connections, motivations and complements in the phenomenology of and algorithms for ADMs.

  17. Phenomenology of modern education quality

    Directory of Open Access Journals (Sweden)

    Natalya G. Kulikova

    2017-01-01

    Full Text Available The national priority question of education quality is considered in the article at the level of an in-depth – existential – function of the educational system, where the former arises. In that case, education appears not only as a social organism, but a fundamental form of understanding existence and self-realization of a person as a self-organized space and biosocial system in terms of an integral educational result. The mechanisms and effects of formal development logic become clear from such research perspective namely, that changes into philosophy of education in the shape of a single-dimensional methodological imperative and provides for an inconsistency of educational practice, achievement of some pedagogical aims at the expense and to the disadvantage of others. The limited nature of pedagogical thinking is not simply fixed in the paradoxes of human development as an individual and organism, but is considered as the main obstacle in the way of evolution of the Human-Nature-Society global system. The phenomenological comprehension of education problems supposes coming into the space of a spiritual idea, funding the process of searching for quality at different levels of human life and activities from within, which characterizes the topicality of the given article. The aim of the scientific research is to analyze factors limiting the process of modern human development, and to ground the necessity of the fundamental updating of the education model in the noospheric scientific paradigm. Theoretical methods of research are used in the paper: analysis of scientific literature, system analysis, analogy, systematization, and generalization. The research results are represented in the categories of education philosophy and focus the reader’s attention mainly on its critical-reflexive function. Elimination of the subject of education is considered as a logical result of phenomenological reduction of thinking that loses a higher level of

  18. Towards hydrogen metallization: an Ab initio approach

    International Nuclear Information System (INIS)

    Bernard, St.

    1998-01-01

    The quest for metallic hydrogen is a major goal for both theoretical and experimental condensed matter physics. Hydrogen and deuterium have been compressed up to 200 GPa in diamond anvil cells, without any clear evidence for a metallic behaviour. Loubeyere has recently suggested that hydrogen could metallize, at pressures within experimental range, in a new Van der Waals compound: Ar(H 2 ) 2 which is characterized at ambient pressure by an open and anisotropic sublattice of hydrogen molecules, stabilized by an argon skeleton. This thesis deals with a detailed ab initio investigation, by Car-Parrinello molecular dynamics methods, of the evolution under pressure of this compound. In a last chapter, we go to much higher pressures and temperatures, in order to compare orbital and orbital free ab initio methods for the dense hydrogen plasma. (author)

  19. Conducting phenomenological research: Rationalizing the methods and rigour of the phenomenology of practice.

    Science.gov (United States)

    Errasti-Ibarrondo, Begoña; Jordán, José Antonio; Díez-Del-Corral, Mercedes P; Arantzamendi, María

    2018-03-15

    To offer a complete outlook in a readable easy way of van Manen's hermeneutic-phenomenological method to nurses interested in undertaking phenomenological research. Phenomenology, as research methodology, involves a certain degree of complexity. It is difficult to identify a single article or author which sets out the didactic guidelines that specifically guide research of this kind. In this context, the theoretical-practical view of Max van Manen's Phenomenology of Practice may be seen as a rigorous guide and directive on which researchers may find support to undertake phenomenological research. Discussion paper. This discussion paper is based on our own experiences and supported by literature and theory. Our central sources of data have been the books and writings of Max van Manen and his website "Phenomenologyonline". The principal methods of the hermeneutic-phenomenological method are addressed and explained providing an enriching overview of phenomenology of practice. A proposal is made for the way the suggestions made by van Manen might be organized for use with the methods involved in Phenomenology of Practice: Social sciences, philosophical and philological methods. Thereby, nurse researchers interested in conducting phenomenological research may find a global outlook and support to understand and conduct this type of inquiry which draws on the art. The approach in this article may help nurse scholars and researchers reach an overall, encompassing perspective of the main methods and activities involved in doing phenomenological research. Nurses interested in doing phenomenology of practice are expected to commit with reflection and writing. © 2018 John Wiley & Sons Ltd.

  20. Structural, dynamical, electronic, and bonding properties of laser-heated silicon: An ab initio molecular-dynamics study

    NARCIS (Netherlands)

    Silvestrelli, P.-L.; Alavi, A.; Parrinello, M.; Frenkel, D.

    1997-01-01

    The method of ab initio molecular dynamics, based on finite-temperature density-functional theory, is used to simulate laser heating of crystalline silicon. We found that a high concentration of excited electrons dramatically weakens the covalent bonding. As a result the system undergoes a melting

  1. Structural investigation of water-acetonitrile mixtures: An ab initio, molecular dynamics and X-ray diffraction study

    International Nuclear Information System (INIS)

    Bako, Imre; Megyes, Tuende; Palinkas, Gabor

    2005-01-01

    In this work, we present a study on water-acetonitrile (AN) mixtures by molecular dynamics ab initio and X-ray diffraction techniques. Comparison of the experimental total G(r) functions of the mixtures with the results of molecular dynamics simulation shows an overall good agreement. The properties of hydrogen bonded clusters (water clusters, and water-AN clusters) in these mixtures have been determined. Two different types of AN-water dimers were identified by ab initio quantum chemical calculation. One of these structures proved to be a true H-bonded dimer and the other a dipole bound dimer

  2. Simulations

    CERN Document Server

    Ngada, Narcisse

    2015-06-15

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

  3. Phenomenological aspects of the cognitive rumination construct

    Directory of Open Access Journals (Sweden)

    Leonardo Fernandez Meyer

    2015-03-01

    Full Text Available Objective: To evaluate the importance of phenomenological aspects of the cognitive rumination (CR construct in current empirical psychiatric research.Method: We searched SciELO, Scopus, ScienceDirect, MEDLINE, OneFile (GALE, SpringerLink, Cambridge Journals and Web of Science between February and March of 2014 for studies whose title and topic included the following keywords: cognitive rumination; rumination response scale; and self-reflection. The inclusion criteria were: empirical clinical study; CR as the main object of investigation; and study that included a conceptual definition of CR. The studies selected were published in English in biomedical journals in the last 10 years. Our phenomenological analysis was based on Karl Jaspers' General Psychopathology.Results: Most current empirical studies adopt phenomenological cognitive elements in conceptual definitions. However, these elements do not seem to be carefully examined and are indistinctly understood as objective empirical factors that may be measured, which may contribute to misunderstandings about CR, erroneous interpretations of results and problematic theoretical models.Conclusion: Empirical studies fail when evaluating phenomenological aspects of the cognitive elements of the CR construct. Psychopathology and phenomenology may help define the characteristics of CR elements and may contribute to their understanding and hierarchical organization as a construct. A review of the psychopathology principles established by Jasper may clarify some of these issues.

  4. Phenomenological aspects of the cognitive rumination construct.

    Science.gov (United States)

    Meyer, Leonardo Fernandez; Taborda, José Geraldo Vernet; da Costa, Fábio Antônio; Soares, Ana Luiza Alfaya Galego; Mecler, Kátia; Valença, Alexandre Martins

    2015-01-01

    To evaluate the importance of phenomenological aspects of the cognitive rumination (CR) construct in current empirical psychiatric research. We searched SciELO, Scopus, ScienceDirect, MEDLINE, OneFile (GALE), SpringerLink, Cambridge Journals and Web of Science between February and March of 2014 for studies whose title and topic included the following keywords: cognitive rumination; rumination response scale; and self-reflection. The inclusion criteria were: empirical clinical study; CR as the main object of investigation; and study that included a conceptual definition of CR. The studies selected were published in English in biomedical journals in the last 10 years. Our phenomenological analysis was based on Karl Jaspers' General Psychopathology. Most current empirical studies adopt phenomenological cognitive elements in conceptual definitions. However, these elements do not seem to be carefully examined and are indistinctly understood as objective empirical factors that may be measured, which may contribute to misunderstandings about CR, erroneous interpretations of results and problematic theoretical models. Empirical studies fail when evaluating phenomenological aspects of the cognitive elements of the CR construct. Psychopathology and phenomenology may help define the characteristics of CR elements and may contribute to their understanding and hierarchical organization as a construct. A review of the psychopathology principles established by Jasper may clarify some of these issues.

  5. Phenomenology as a resource for patients.

    Science.gov (United States)

    Carel, Havi

    2012-04-01

    Patient support tools have drawn on a variety of disciplines, including psychotherapy, social psychology, and social care. One discipline that has not so far been used to support patients is philosophy. This paper proposes that a particular philosophical approach, phenomenology, could prove useful for patients, giving them tools to reflect on and expand their understanding of their illness. I present a framework for a resource that could help patients to philosophically examine their illness, its impact on their life, and its meaning. I explain the need for such a resource, provide philosophical grounding for it, and outline the epistemic and existential gains philosophy offers. Illness often begins as an intrusion on one's life but with time becomes a way of being. I argue that this transition impacts on core human features such as the experience of space and time, human abilities, and adaptability. It therefore requires philosophical analysis and response. The paper uses ideas from Husserl and Merleau-Ponty to present such a response in the form of a phenomenological toolkit for patients. The toolkit includes viewing illness as a form of phenomenological reduction, thematizing illness, and examining illness as altering the ill person's being in the world. I suggest that this toolkit could be offered to patients as a workshop, using phenomenological concepts, texts, and film clips to reflect on illness. I conclude by arguing that examining illness as a limit case of embodied existence deepens our understanding of phenomenology.

  6. Heidegger’s phenomenology of the invisible

    Directory of Open Access Journals (Sweden)

    Andrzej SERAFIN

    2016-12-01

    Full Text Available Martin Heidegger has retrospectively characterized his philosophy as “phenomenology of the invisible”. This paradoxical formula suggests that the aim of his thinking was to examine the origin of the phenomena. Furthermore, Heidegger has also stated that his philosophy is ultimately motivated by a theological interest, namely the question of God’s absence. Following the guiding thread of those remarks, this essay analyzes the essential traits of Heidegger’s thought by interpreting them as an attempt to develop a phenomenology of the invisible. Heidegger’s attitude towards physics and metaphysics, his theory of truth, his reading of Aristotle, his concept of Dasein, his understanding of nothingness are all situated within the problematic context of the relation between the invisible and the revealed. Heidegger’s thought is thereby posited at the point of intersection of phenomenology, ontology, and theology.

  7. Neutron relativistic phenomenological and microscopic optical potential

    International Nuclear Information System (INIS)

    Shen Qing-biao; Feng Da-chun; Zhuo Yi-zhong

    1991-01-01

    In this paper, both the phenomenological and microscopic neutron relativistic optical potentials are presented. The global neutron relativistic phenomenological optical potential (RPOP) based on the available experimental data for various nuclei ranging from C to U with incident energies E n =20--1000 MeV has been obtained through an automatic search of the best parameters by computer. Then the nucleon relativistic microscopic optical potential (RMOP) is studied by utilizing the effective Lagrangian based on the popular Walecka model. Through comparison between the theoretical results and experimental data we shed some insight into both the RMOP and RPOP. Further improvement concerning how to combine the phenomenological potential with the microscopic one in order to reduce the number of free parameters appearing in the RPOP is suggested

  8. Theoretical study of silicon carbide under irradiation at the nano scale: classical and ab initio modelling

    International Nuclear Information System (INIS)

    Lucas, G.

    2006-10-01

    The behaviour of silicon carbide under irradiation has been studied using classical and ab initio simulations, focusing on the nano scale elementary processes. First, we have been interested in the calculation of threshold displacement energies, which are difficult to determine both experimentally and theoretically, and also the associated Frenkel pairs. In the framework of this thesis, we have carried out simulations in classical and ab initio molecular dynamics. For the classical approach, two types of potentials have been used: the Tersoff potential, which led to non satisfactory results, and a new one which has been developed during this thesis. This potential allows a better modelling of SiC under irradiation than most of the empirical potentials available for SiC. It is based on the EDIP potential, initially developed to describe defects in silicon, that we have generalized to SiC. For the ab initio approach, the feasibility of the calculations has been validated and average energies of 19 eV for the C and 38 eV for the Si sublattices have been determined, close to the values empirically used in the fusion community. The results obtained with the new potential EDIP are globally in agreement with those values. Finally, the elementary processes involved in the crystal recovery have been studied by calculating the stability of the created Frenkel pairs and determining possible recombination mechanisms with the nudged elastic band method. (author)

  9. Husserlian phenomenology and nursing in a unitary-transformative paradigm

    DEFF Research Database (Denmark)

    Hall, Elisabeth

    1996-01-01

    . The phenomenological methodology according to Spiegelberg is described, and exemplified through the author's ongoing study. Different critiques of phenomenology and phenomenological reports are mentioned, and the phenomenological description is illustrated as the metaphor «using a handful of colors». The metaphor...... is used to give phenomenological researchers and readers an expanding reality picturing, including memories and hopes and not only a reality of the five senses. It is concluded that phenomenology as a world view and methodology can contribute to nursing research and strengthen the identity of nursing...

  10. Towards a Relational Phenomenology of Violence.

    Science.gov (United States)

    Staudigl, Michael

    This article elaborates a relational phenomenology of violence. Firstly, it explores the constitution of all sense in its intrinsic relation with our embodiment and intercorporality. Secondly, it shows how this relational conception of sense and constitution paves the path for an integrative understanding of the bodily and symbolic constituents of violence. Thirdly, the author addresses the overall consequences of these reflections, thereby identifying the main characteristics of a relational phenomenology of violence. In the final part, the paper provides an exemplification of the outlined conception with regard to a concrete phenomenon of violence, i.e., slapping, and a concluding reflection upon its overall significance for research on violence.

  11. [An existential-phenomenological approach to consciousness].

    Science.gov (United States)

    Langle, A

    2014-01-01

    The human beings are characterized as subjects. Their essence is understood as Person. A treatment which does not consider the subjective and the Person would not correspond their essence. For a feeling and autonomous being, consciousness plays a role but cannot fully correspond the being a person. This has a therapeutic impact on the treatment of unconscious patients and gives the treatment a specific access. Some instructions for the therapeutic application of the phenomenological-existential concept and the phenomenological attitude towards unconscious or brain traumatized patients are given. The role of consciousness for being human is briefly reflected from an existential perspective.

  12. Light Higgs bosons in phenomenological NMSSM

    Energy Technology Data Exchange (ETDEWEB)

    Mahmoudi, F. [CERN, Geneva (Switzerland); Clermont Univ., CNRS/IN2P3, LPC, Clermont-Ferrand (France); Rathsman, J. [Uppsala Univ. (Sweden). High-Energy Physics; Lund Univ. (Sweden). Theoretical High Energy Physics; Staal, O. [Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany); Zeune, L. [Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany); Goettingen Univ. (Germany). II. Physikalisches Inst.

    2010-12-15

    We consider scenarios in the next-to-minimal supersymmetric model (NMSSM) where the CP-odd and charged Higgs bosons are very light. As we demonstrate, these can be obtained as simple deformations of existing phenomenological MSSM benchmarks scenarios with parameters defined at the weak scale. This offers a direct and meaningful comparison to the MSSM case. Applying a wide set of up-to-date constraints from both high-energy collider and flavour physics, the Higgs boson masses and couplings are studied in viable parts of parameter space. The LHC phenomenology of the light Higgs scenario for neutral and charged Higgs boson searches is discussed. (orig.)

  13. Light Higgs bosons in phenomenological NMSSM

    International Nuclear Information System (INIS)

    Mahmoudi, F.; Rathsman, J.; Zeune, L.; Goettingen Univ.

    2010-12-01

    We consider scenarios in the next-to-minimal supersymmetric model (NMSSM) where the CP-odd and charged Higgs bosons are very light. As we demonstrate, these can be obtained as simple deformations of existing phenomenological MSSM benchmarks scenarios with parameters defined at the weak scale. This offers a direct and meaningful comparison to the MSSM case. Applying a wide set of up-to-date constraints from both high-energy collider and flavour physics, the Higgs boson masses and couplings are studied in viable parts of parameter space. The LHC phenomenology of the light Higgs scenario for neutral and charged Higgs boson searches is discussed. (orig.)

  14. Phenomenological realism, superconductivity and quantum mechanics

    International Nuclear Information System (INIS)

    Shomar, T.L.E.

    1998-01-01

    The central aim of this thesis is to present a new kind of realism that is driven not from the traditional realism/anti-realism debate but from the practice of physicists. The usual debate focuses on discussions about the truth of theories and their fit with nature, while the real practices of the scientists are forgotten. The position I shall defend is called 'phenomenological realism': theories are merely tools to construct other theories and models, including phenomenological models; phenomenological models are the vehicles of representation. The realist doctrine was recently undermined by the argument from the pessimistic meta-induction, also known as the argument from scientific revolutions. I argue that phenomenological realism is a new kind of scientific realism which can overcome the problem generated by the argument from scientific revolutions, and which depend on the scientific practice. The realist tried to overcome this problem by suggesting various types of theory dichotomy. I claim that different types of dichotomy presented by realists did not overcome the problem, these dichotomies cut through theory vertically. I argue for a different kind of dichotomy between high level theoretical abstractions and low-level theoretical representations. I claim that theoretical work in physics have two distinct types depending on the way they are built these are: theoretical models which built depending on a top-down approach and phenomenological models which are built depending on a bottom-up approach, this dichotomy cuts the division along a horizontal line between low and high level theory. I present two case studies. One from superconductivity where I contrast the BCS theory of superconductivity with the phenomenological model of Landau and Ginzburg. I show how in that field of physics the historical developments favoured phenomenological models over high-level theoretical abstraction. I show how the BCS theory of superconductivity was constructed, and why it

  15. Supersymmetry and supergravity: Phenomenology and grand unification

    International Nuclear Information System (INIS)

    Arnowitt, R.; Nath, P.

    1993-01-01

    A survey is given of supersymmetry and supergravity and their phenomenology. Some of the topics discussed are the basic ideas of global supersymmetry, the minimal supersymmetric Standard Model (MSSM) and its phenomenology, the basic ideas of local supersymmetry (supergravity), grand unification, supersymmetry breaking in supergravity grand unified models, radiative breaking of SU(2) x U(1), proton decay, cosmological constraints, and predictions of supergravity grand unified models. While the number of detailed derivations are necessarily limited, a sufficient number of results are given so that a reader can get a working knowledge of this field

  16. Ab initio assisted process modeling for Si-based nanoelectronic devices

    International Nuclear Information System (INIS)

    Windl, Wolfgang

    2005-01-01

    In this paper, we discuss concepts and examples of ab initio calculations assisting physics-based process simulation. We focus on how to determine diffusion and reaction constants, where modern methods such as the nudged elastic band method allow a systematic and reliable search for the minimum energy migration path and barrier. We show that once the saddle point is determined, the underlying harmonic transition state theory also allows to calculate the prefactors. The discussed examples include nitrogen diffusion, boron deactivation and boron interface segregation. Finally, some concepts are discussed for future device technologies such as molecular devices, where the currently prevalent multiscale approach (kinetic parameters used in higher level models like diffusion-reaction or kinetic Monte Carlo modeling) would not be sensible anymore. As an example, we described the ab initio temperature-accelerated dynamics modeling of contact formation in carbon nanotube devices

  17. An ab-initio study of mechanical, dynamical and electronic properties of MgEu intermetallic

    Science.gov (United States)

    Kumar, S. Ramesh; Jaiganesh, G.; Jayalakshmi, V.

    2018-04-01

    The theoretical investigation on the mechanical, dynamical and electronic properties of MgEu in CsCl-type structure has been carried out through the ab-initio calculations within the framework of the density functional theory and the density functional perturbation theory. For the purpose, Vienna Ab initio Simulation Package and Phonopy packages were used. Our calculated ground-state properties of MgEu are in good agreement with other available results. Our computed elastic constants and phonon spectrum results suggest that MgEu is mechanically and dynamically stable up to 5 GPa. The thermodynamic quantities as a function of temperatures are also reported and discussed. The band structure, density of states and charge density also calculated to understand the electronic properties of MgEu.

  18. Electronic properties of liquid Hg-In alloys : Ab-initio molecular dynamics study

    International Nuclear Information System (INIS)

    Sharma, Nalini; Ahluwalia, P. K.; Thakur, Anil

    2016-01-01

    Ab-initio molecular dynamics simulations are performed to study the structural properties of liquid Hg-In alloys. The interatomic interactions are described by ab-initio pseudopotentials given by Troullier and Martins. Three liquid Hg-In alloys (Hg_1_0In_9_0, Hg_3_0In_7_0_,_. Hg_5_0In_5_0, Hg_7_0In_3_0, and Hg_9_0Pb_1_0) at 299 K are considered. The calculated results for liquid Hg (l-Hg) and lead (l-In) are also drawn. Along with the calculated results of considered five liquid alloys of Hg-In alloy. The results obtained from electronic properties namely total density of state and partial density of states help to find the local arrangement of Hg and In atoms and the presence of liquid state in the considered five alloys.

  19. Atomic defects in monolayer WSe2 tunneling FETs studied by systematic ab initio calculations

    Science.gov (United States)

    Wu, Jixuan; Fan, Zhiqiang; Chen, Jiezhi; Jiang, Xiangwei

    2018-05-01

    Atomic defects in monolayer WSe2 tunneling FETs (TFETs) are studied through systematic ab initio calculations aiming at performance predictions and enhancements. The effects of various defect positions and different passivation atoms are characterized in WSe2 TFETs by rigorous ab initio quantum transport simulations. It is suggested that the Se vacancy (VSe) defect located in the gate-controlled channel region tends to increase the OFF current (I off), whereas it can be well suppressed by oxygen passivation. It is demonstrated that chlorine (Cl) passivation at the source-side tunneling region can largely suppress I off, leading to an impressively improved on–off ratio (I on/I off) compared with that without any defect. However, it is also observed that randomly positioned atomic defects tend to induce significant fluctuation of the TFET output. Further discussions are made with focus on the performance-variability trade-off for robust circuit design.

  20. Explicit polarization (X-Pol) potential using ab initio molecular orbital theory and density functional theory.

    Science.gov (United States)

    Song, Lingchun; Han, Jaebeom; Lin, Yen-lin; Xie, Wangshen; Gao, Jiali

    2009-10-29

    The explicit polarization (X-Pol) method has been examined using ab initio molecular orbital theory and density functional theory. The X-Pol potential was designed to provide a novel theoretical framework for developing next-generation force fields for biomolecular simulations. Importantly, the X-Pol potential is a general method, which can be employed with any level of electronic structure theory. The present study illustrates the implementation of the X-Pol method using ab initio Hartree-Fock theory and hybrid density functional theory. The computational results are illustrated by considering a set of bimolecular complexes of small organic molecules and ions with water. The computed interaction energies and hydrogen bond geometries are in good accord with CCSD(T) calculations and B3LYP/aug-cc-pVDZ optimizations.

  1. Phenomenology as research method or substantive metaphysics? An overview of phenomenology's uses in nursing.

    Science.gov (United States)

    Earle, Vicki

    2010-10-01

    In exploring phenomenological literature, it is evident that the term 'phenomenology' holds rather different meanings depending upon the context. Phenomenology has been described as both a philosophical movement and an approach to human science research. The phenomenology of Husserl, Heidegger, Gadamer, and Merleau-Ponty was philosophical in nature and not intended to provide rules or procedures for conducting research. The Canadian social scientist, van Manen, however, introduced specific guidelines for conducting human science research, which is rooted in hermeneutic phenomenology and this particular method has been employed in professional disciplines such as education, nursing, clinical psychology, and law. The purpose of this paper is to explore the difference between the phenomenological method as described by van Manen and that of other philosophers such as Husserl, Heidegger, Gadamer, and Merleau-Ponty. In so doing, the author aims to address the blurred boundaries of phenomenology as a research method and as a philosophical movement and highlight the influence of these blurred boundaries on nursing knowledge development.

  2. Progresses in Ab Initio QM/MM Free Energy Simulations of Electrostatic Energies in Proteins: Accelerated QM/MM Studies of pKa, Redox Reactions and Solvation Free Energies

    Energy Technology Data Exchange (ETDEWEB)

    Kamerlin, Shina C. L.; Haranczyk, Maciej; Warshel, Arieh

    2009-03-01

    Hybrid quantum mechanical / molecular mechanical (QM/MM) approaches have been used to provide a general scheme for chemical reactions in proteins. However, such approaches still present a major challenge to computational chemists, not only because of the need for very large computer time in order to evaluate the QM energy but also because of the need for propercomputational sampling. This review focuses on the sampling issue in QM/MM evaluations of electrostatic energies in proteins. We chose this example since electrostatic energies play a major role in controlling the function of proteins and are key to the structure-function correlation of biological molecules. Thus, the correct treatment of electrostatics is essential for the accurate simulation of biological systems. Although we will be presenting here different types of QM/MM calculations of electrostatic energies (and related properties), our focus will be on pKa calculations. This reflects the fact that pKa of ionizable groups in proteins provide one of the most direct benchmarks for the accuracy of electrostatic models of macromolecules. While pKa calculations by semimacroscopic models have given reasonable results in many cases, existing attempts to perform pKa calculations using QM/MM-FEP have led to large discrepancies between calculated and experimental values. In this work, we accelerate our QM/MM calculations using an updated mean charge distribution and a classical reference potential. We examine both a surface residue (Asp3) of the bovine pancreatic trypsin inhibitor, as well as a residue buried in a hydrophobic pocket (Lys102) of the T4-lysozyme mutant. We demonstrate that by using this approach, we are able to reproduce the relevant sidechain pKas with an accuracy of 3 kcal/mol. This is well within the 7 kcal/mol energy difference observed in studies of enzymatic catalysis, and is thus sufficient accuracy to determine the main contributions to the catalytic energies of enzymes. We also provide an

  3. Dynamic influent pollutant disturbance scenario generation using a phenomenological modelling approach

    DEFF Research Database (Denmark)

    Gernaey, Krist; Flores Alsina, Xavier; Rosen, Christian

    2011-01-01

    : the larger the simulated sewer network, the smoother the simulated diurnal flow rate and concentration variations. In the discussion, it is pointed out how the proposed phenomenological models can be expanded to other applications, for example to represent heavy metal or organic micro-pollutant loads......Activated Sludge Models are widely used for simulation-based evaluation of wastewater treatment plant (WWTP) performance. However, due to the high workload and cost of a measuring campaign on a full-scale WWTP, many simulation studies suffer from lack of sufficiently long influent flow rate...... and concentration time series representing realistic wastewater influent dynamics. In this paper, a simple phenomenological modelling approach is proposed as an alternative to generate dynamic influent pollutant disturbance scenarios. The presented set of models is constructed following the principles of parsimony...

  4. Getting creative with hermeneutic phenomenology in engineering

    DEFF Research Database (Denmark)

    Coxon, Ian Robert

    2013-01-01

    (Abstract publication only) Getting creative with hermeneutic phenomenology in engineering: New ideas, timely lessons and useful learning from diverse Danish projects,The 32nd International Human Science Research Conference, August 13-16, Aalborg University, Denmark. Available http://www.ihsrc.aau.dk/Abstracts/...

  5. A Phenomenology of Outdoor Education Leader Experiences

    Science.gov (United States)

    Field, Stephanie C.; Lauzon, Lara L.; Meldrum, John T.

    2016-01-01

    Limited qualitative research exists on the experiences of outdoor education leaders. The purpose of this phenomenological study was to explore the job-related experiences of outdoor education leaders within and outside the workplace. Five participants who had experience as outdoor education leaders completed in-depth, one-on-one interviews about…

  6. Phenomenology: A Review of the Literature

    Science.gov (United States)

    Randles, Clint

    2012-01-01

    This article is a review of relevant literature on the use of phenomenology as a research methodology in education research, with a focus on music education research. The review is organized as follows: (a) general education, (b) music research, (c) music education research, (d) dissertations, (e) important figures, (f) themes, and (g) the future.…

  7. Finite size scaling and phenomenological renormalization

    International Nuclear Information System (INIS)

    Derrida, B.; Seze, L. de; Vannimenus, J.

    1981-05-01

    The basic equations of the phenomenological renormalization method are recalled. A simple derivation using finite-size scaling is presented. The convergence of the method is studied analytically for the Ising model. Using this method we give predictions for the 2d bond percolation. Finally we discuss how the method can be applied to random systems

  8. Intentionality and Narrativity in Phenomenological Psychological ...

    African Journals Online (AJOL)

    Christopher R Stones

    2014-10-02

    Oct 2, 2014 ... ... analysis. Likewise, it is argued that Ricoeur's work on narrativity and narrative ... method of Husserl's static phenomenological analysis .... the possibility of description in a qualitative research ... theoretical perspective, assumption, hypothesis, and so on” .... every case the noetic constitution of the object is.

  9. Pi-nucleon phenomenology at high energies

    International Nuclear Information System (INIS)

    Kogitz, S.

    1973-01-01

    A brief introduction to the phenomenology of strong interactions at high energy is presented. This includes discussion of the topics including absorption, finite energy sum rules, and duality. The application of these ideas to two-particle inelastic reactions is examined. (author)

  10. Introduction to the phenomenology of neutrino oscillations

    International Nuclear Information System (INIS)

    Snellman, H.

    2001-01-01

    These notes are aimed at introducing the freshman into the phenomenology of neutrino oscillations. I apologize to all of those that are not properly quoted in these notes. Several excellent reviews of the field exist and some are listed at the end of these notes, where appropriate references to works not included in these notes can be found. (orig.)

  11. Indo-Pacific Journal of Phenomenology

    African Journals Online (AJOL)

    The journal is an initiative of the Phenomenology Research Group based at Edith ... The journal is published by NISC SA (IPJP on NISC) and has its own website online here: http://www.ipjp.org/ ... Beyond support: Exploring support as existential phenomenon in the context of young people and mental health · EMAIL FREE ...

  12. Dreaming Consciousness: A Contribution from Phenomenology

    Directory of Open Access Journals (Sweden)

    Nicola Zippel

    2016-08-01

    Full Text Available The central aim of this paper is to offer a historical reconstruction of phenomenological studies on dreaming and to put forward a draft for a phenomenological theory of the dream state. Prominent phenomenologists have offered an extremely valuable interpretation of the dream as an intentional process, stressing its relevance in understanding the complexity of the mental life of subject, the continuous interplay between reality and unreality, and the possibility of building parallel spheres of experience influencing the development of personal identity. Taking into consideration the main characteristics of dream experience emphasized by these scholars, in the final part of the paper I propose to elaborate a new phenomenology of dreaming, which should be able to offer a theoretical description of dream states. My sketched proposal is based on Eugen Fink’s notion of the dream as “presentification”. By combining the past and the present of phenomenological investigation, I aim at suggesting a philosophical framework to explain the intentional features of dreaming as Erlebnis.

  13. A Hermeneutic Phenomenological Approach to Understanding ...

    African Journals Online (AJOL)

    User

    focus in a new way, it enables us to glimpse the phenomenon anew, with the prospect of .... three girls (Claudia, Sarah and Kamille) and three ... were registered in the enriched school programme. .... phenomenological dynamic offers an original and ..... is a registered nurse and Professor in the Department of Education,.

  14. Welcome to the phenomenological tradition! | Embree | South ...

    African Journals Online (AJOL)

    This essay was written on the basis of what I call a 'happy misunde rstanding', which is already conspicuous in the first paragraph below. Most misunderstandings have negative consequences. But in this case I was delighted to learn that I was mistaken in believing that phenomenology was just getting going in South Africa, ...

  15. Alternative Education Completers: A Phenomenological Study

    Science.gov (United States)

    Murray, Becky L.; Holt, Carleton R.

    2014-01-01

    The purpose of this study was to explore the elements of the alternative education experience significant to successful completion of the program. This phenomenological paradigm provided the framework for all aspects of the qualitative study. Students, parents, administrators, and staff members of two alternative programs in the southeast Kansas…

  16. Towards a Kantian Phenomenology of Hope

    NARCIS (Netherlands)

    Beyleveld, D.; Ziche, Paul

    2015-01-01

    The aim of this paper is to examine the extent to which Kant’s Critique of the Power of Judgment (CPoJ) can be, or otherwise ought to be, regarded as a transcendental phenomenology of hope. Kant states repeatedly that CPoJ mediates between the first two Critiques, or between the theoretical

  17. Folk Phenomenology and the Offering of Teaching

    Science.gov (United States)

    Rocha, Samuel D.

    2016-01-01

    This article will move in five parts. It begins with some priming notes on the relationship between philosophy of education and curriculum theory. Then it rehearses a collage of selected passages from a recent book, "Folk Phenomenology: Education, Study, and the Human Person" (Rocha, 2015a). Then the author works in a more speculative…

  18. The Possibility of Phenomenology in Heidegger

    African Journals Online (AJOL)

    denise

    “democracy to come has always been suicidal” (read: not “life-assured”) .... Plato and Aristotle: “Phenomenology radicalized in ... of Plato and Aristotle brought back to life: the repetition, the ..... notwithstanding, simply to fight the fight is to lose it.

  19. Recovery from Psychosis: A Phenomenological Inquiry

    Science.gov (United States)

    Nixon, Gary; Hagen, Brad; Peters, Tracey

    2010-01-01

    While mainstream psychiatry tends to view psychosis as an enduring and chronic condition, there is growing interest in the possibility of recovery from psychosis. A phenomenological research method was utilized in interviewing 17 individuals who all self-identified as being in recovery from psychosis. The research question was, "What was the lived…

  20. Phenomenological approach to describe logistic growth and ...

    Indian Academy of Sciences (India)

    In this communication, different classes of phenomenological universalities of carrying capacity dependent growth processes have been proposed. The logistic as well as carrying capacity-dependent West-type allometry-based biological growths can be explained in this proposed framework. It is shown that logistic and ...

  1. 'Living' sacrifice and shame: Phenomenological insights into ...

    African Journals Online (AJOL)

    This article is contextualised within the field of post-graduate, continuing teacher education in South Africa, through an essentially 'distanced', that is, part-time, mixedmode teaching and learning model. It draws on a broader phenomenological research study into the experiences of students taking a one semester module, ...

  2. The role of supersymmetry phenomenology in particle physics

    OpenAIRE

    Wells, James D.

    2000-01-01

    Supersymmetry phenomenology is an important component of particle physics today. I provide a definition of supersymmetry phenomenology, outline the scope of its activity, and argue its legitimacy. This essay derives from a presentation given at the 2000 SLAC Summer Institute.

  3. Book Review Psychotherapy and Phenomenology By Ian Rory ...

    African Journals Online (AJOL)

    Book Review Psychotherapy and Phenomenology By Ian Rory Owen (2006) ... Psychotherapy and Phenomenology: On Freud, Husserl and Heidegger. New York: iUniverse. Soft Cover (352 ... AJOL African Journals Online. HOW TO USE ...

  4. The role of supersymmetry phenomenology in particle physics

    International Nuclear Information System (INIS)

    Wells, James D.

    2000-01-01

    Supersymmetry phenomenology is an important component of particle physics today. I provide a definition of supersymmetry phenomenology, outline the scope of its activity, and argue its legitimacy. This essay derives from a presentation given at the 2000 SLAC Summer Institute

  5. Ab initio study of point defects in magnesium oxide

    International Nuclear Information System (INIS)

    Gilbert, C. A.; Kenny, S. D.; Smith, R.; Sanville, E.

    2007-01-01

    Energetics of a variety of point defects in MgO have been considered from an ab initio perspective using density functional theory. The considered defects are isolated Schottky and Frenkel defects and interstitial pairs, along with a number of Schottky defects and di-interstitials. Comparisons were made between the density functional theory results and results obtained from empirical potential simulations and these generally showed good agreement. Both methodologies predicted the first nearest neighbor Schottky defects to be the most energetically favorable of the considered Schottky defects and that the first, second, and fifth nearest neighbor di-interstitials were of similar energy and were favored over the other di-interstitial configurations. Relaxed structures of the defects were analyzed, which showed that empirical potential simulations were accurately predicting the displacements of atoms surrounding di-interstitials, but were overestimating O atom displacement for Schottky defects. Transition barriers were computed for the defects using the nudged elastic band method. Vacancies and Schottky defects were found to have relatively high energy barriers, the majority of which were over 2 eV, in agreement with conclusions reached using empirical potentials. The lowest barriers for di-interstitial transitions were found to be for migration into a first nearest neighbor configuration. Charges were calculated using a Bader analysis and this found negligible charge transfer during the defect transitions and only small changes in the charges on atoms surrounding defects, indicating why fixed charge models work as well as they do

  6. Ab initio lattice dynamics of metal surfaces

    International Nuclear Information System (INIS)

    Heid, R.; Bohnen, K.-P.

    2003-01-01

    Dynamical properties of atoms on surfaces depend sensitively on their bonding environment and thus provide valuable insight into the local geometry and chemical binding at the boundary of a solid. Density-functional theory provides a unified approach to the calculation of structural and dynamical properties from first principles. Its high accuracy and predictive power for lattice dynamical properties of semiconductor surfaces has been demonstrated in a previous article by Fritsch and Schroeder (Phys. Rep. 309 (1999) 209). In this report, we review the state-of-the-art of these ab initio approaches to surface dynamical properties of metal surfaces. We give a brief introduction to the conceptual framework with focus on recent advances in computational procedures for the ab initio linear-response approach, which have been a prerequisite for an efficient treatment of surface dynamics of noble and transition metals. The discussed applications to clean and adsorbate-covered surfaces demonstrate the high accuracy and reliability of this approach in predicting detailed microscopic properties of the phonon dynamics for a wide range of metallic surfaces

  7. Estudo da geometria da uréia por métodos ab initio e simulação computacional de líquidos

    Directory of Open Access Journals (Sweden)

    Cirino José Jair Vianna

    2002-01-01

    Full Text Available A study was carried out on the urea geometries using ab initio calculation and Monte Carlo computational simulation of liquids. The ab initio calculated results showed that urea has a non-planar conformation in the gas phase in which the hydrogen atoms are out of the plane formed by the heavy atoms. Free energies associated to the rotation of the amino groups of urea in water were obtained using the Monte Carlo method in which the thermodynamic perturbation theory is implemented. The magnitude of the free energy obtained from this simulation did not permit us to conclude that urea is non-planar in water.

  8. Consistent microscopic and phenomenological analysis of composite particle opticle potential

    International Nuclear Information System (INIS)

    Mukhopadhyay, Sheela; Srivastava, D.K.; Ganguly, N.K.

    1976-01-01

    A microscopic calculation of composits particle optical potential has been done using a realistic nucleon-helion interaction and folding it with the density distribution of the targets. The second order effects were simulated by introducing a scaling factor which was searched on to reproduce the experimental scattering results. Composite particle optical potential was also derived from the nucleon-nucleus optical potential. The second order term was explicitly treated as a parameter. Elastic scattering of 20 MeV 3 H on targets ranging from 40 Ca to 208 Pb to 208 Pb have also been analysed using phenomenological optical model. Agreement of these results with the above calculations verified the consistency of the microscopic theory. But the equivalent sharp radius calculated with n-helion interaction was observed to be smaller than phenomenological value. This was attributed to the absence of saturation effects in the density-independent interaction used. Saturation has been introduced by a density dependent term of the form (1-c zetasup(2/3)), where zeta is the compound density of the target helion system. (author)

  9. Iron -chromium alloys and free surfaces: from ab initio calculations to thermodynamic modeling

    International Nuclear Information System (INIS)

    Levesque, M.

    2010-11-01

    Ferritic steels possibly strengthened by oxide dispersion are candidates as structural materials for generation IV and fusion nuclear reactors. Their use is limited by incomplete knowledge of the iron-chromium phase diagram at low temperatures and of the phenomena inducing preferential segregation of one element at grain boundaries or at surfaces. In this context, this work contributes to the multi-scale study of the model iron-chromium alloy and their free surfaces by numerical simulations. This study begins with ab initio calculations of properties related to the mixture of atoms of iron and chromium. We highlight complex dependency of the magnetic moments of the chromium atoms on their local chemical environment. Surface properties are also proving sensitive to magnetism. This is the case of impurity segregation of chromium in iron and of their interactions near the surface. In a second step, we construct a simple energy model for high numerical efficiency. It is based on pair interactions on a rigid lattice to which are given local chemical environment and temperature dependencies. With this model, we reproduce the ab initio results at zero temperature and experimental results at high temperature. We also deduce the solubility limits at all intermediate temperatures with mean field approximations that we compare to Monte Carlo simulations. The last step of our work is to introduce free surfaces in our model. We then study the effect of ab initio calculated bulk and surface properties on surface segregation.Finally, we calculate segregation isotherms. We therefore propose an evolution model of surface composition of iron-chromium alloys as a function of bulk composition. which are given local chemical environment and temperature dependencies. With this model, we reproduce the ab initio results at zero temperature and experimental results at high temperature. We also deduce the solubility limits at all intermediate temperatures with mean field approximations that

  10. Putting phenomenology in its place: some limits of a phenomenology of medicine.

    Science.gov (United States)

    Sholl, Jonathan

    2015-12-01

    Several philosophers have recently argued that phenomenology is well-suited to help understand the concepts of health, disease, and illness. The general claim is that by better analysing how illness appears to or is experienced by ill individuals--incorporating the first-person perspective--some limitations of what is seen as the currently dominant third-person or 'naturalistic' approaches to understand health and disease can be overcome. In this article, after discussing some of the main insights and benefits of the phenomenological approach, I develop three general critiques of it. First, I show that what is often referred to as naturalism tends to be misunderstood and/or misrepresented, resulting in straw-man arguments. Second, the concept of normality is often problematically employed such that some aspects of naturalism are actually presupposed by many phenomenologists of medicine. Third, several of the key phenomenological insights and concepts, e.g. having vs. being a body, the alienation of illness, the epistemic role of the first-person perspective, and the idea of health within illness, each bring with them new problems that limit their utility. While acknowledging the possible contributions of phenomenology, these criticisms point to some severe limitations of bringing phenomenological insights to bear on the problems facing philosophy of medicine that should be addressed if phenomenology is to add anything substantially new to its debates.

  11. Phenomenology of the innovative question when based on wonderment

    DEFF Research Database (Denmark)

    Herholdt-Lomholdt, Sine Maria; Hansen, Finn Thorbjørn

    This paper questions, how we, from a phenomenological point of view, can describe and understand the phenomenology of innovative questions and processes of questioning when based in a wonderdriven approach to innovation and entrepreneurship. Approach: In our research we take on a phenomenological...

  12. The Domain-Specificity of Creativity: Insights from New Phenomenology

    Science.gov (United States)

    Julmi, Christian; Scherm, Ewald

    2015-01-01

    The question of the domain-specificity of creativity represents one of the key questions in creativity research. This article contributes to the discussion by applying insights from "new phenomenology," which is a phenomenological movement from Germany initiated by philosopher Hermann Schmitz. The findings of new phenomenology suggest…

  13. Ab initio molecular dynamics, iterative methods and multiscale approaches in electronic structure calculations

    International Nuclear Information System (INIS)

    Bernholc, J.

    1998-01-01

    The field of computational materials physics has grown very quickly in the past decade, and it is now possible to simulate properties of complex materials completely from first principles. The presentation has mostly focused on first-principles dynamic simulations. Such simulations have been pioneered by Car and Parrinello, who introduced a method for performing realistic simulations within the context of density functional theory. The Car-Parrinello method and related plane wave approaches are reviewed in depth. The Car-Parrinello method was reviewed and illustrated with several applications: the dynamics of the C 60 solid, diffusion across Si steps, and computing free energy differences. Alternative ab initio simulation schemes, which use preconditioned conjugate gradient techniques for energy minimization and dynamics were also discussed

  14. Ab Initio Predictions of Hexagonal Zr(B,C,N) Polymorphs for Coherent Interface Design

    Energy Technology Data Exchange (ETDEWEB)

    Hu, Chongze [Univ. of Minnesota-Twin Cities, Minneapolis, MN (United States); Huang, Jingsong [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Sumpter, Bobby G. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Meletis, Efstathios [Univ. of Texas at Arlington, Arlington, TX (United States); Dumitrica, Traian [Univ. of Minnesota-Twin Cities, Minneapolis, MN (United States)

    2017-10-27

    Density functional theory calculations are used to explore hexagonal (HX) NiAs-like polymorphs of Zr(B,C,N) and compare with corresponding Zr(B,C,N) Hagg-like face-centered cubic rocksalt (B1) phases. While all predicted compounds are mechanically stable according to the Born-Huang criteria, only HX Zr(C,N) are found dynamically stable from ab initio molecular dynamics simulations and lattice dynamics calculations. HX ZrN emerges as a candidate structure with ground state energy, elastic constants, and extrinsic mechanical parameters comparable with those of B1 ZrN. Ab initio band structure and semi-classical Boltzmann transport calculations predict a metallic character and a monotonic increase in electrical conductivity with the number of valence electrons. Electronic structure calculations indicate that the HX phases gain their stability and mechanical attributes by Zr d- non-metal p hybridization and by broadening of Zr d bands. Furthermore, it is shown that the HX ZrN phase provides a low-energy coherent interface model for connecting B1 ZrN domains, with significant energetic advantage over an atomistic interface model derived from high resolution transmission electron microscopy images. The ab initio characterizations provided herein should aid the experimental identification of non-Hagg-like hard phases. Furthermore, the results can also enrich the variety of crystalline phases potentially available for designing coherent interfaces in superhard nanostructured materials and in materials with multilayer characteristics.

  15. How can ab initio simulations address risks in nanotech?

    Science.gov (United States)

    Barnard, Amanda S

    2009-06-01

    Discussions of the potential risks and hazards associated with nanomaterials and nanoparticles tend to focus on the need for further experiments. However, theoretical and computational nanoscientists could also contribute by making their calculations more relevant to research into this area.

  16. Ab initio derivation of model energy density functionals

    International Nuclear Information System (INIS)

    Dobaczewski, Jacek

    2016-01-01

    I propose a simple and manageable method that allows for deriving coupling constants of model energy density functionals (EDFs) directly from ab initio calculations performed for finite fermion systems. A proof-of-principle application allows for linking properties of finite nuclei, determined by using the nuclear nonlocal Gogny functional, to the coupling constants of the quasilocal Skyrme functional. The method does not rely on properties of infinite fermion systems but on the ab initio calculations in finite systems. It also allows for quantifying merits of different model EDFs in describing the ab initio results. (letter)

  17. Phenomenological modeling of argon Z-pinch implosions

    International Nuclear Information System (INIS)

    Whitney, K.G.; Thornhill, J.W.; Deeney, C.; LePell, P.D.; Coulter, M.C.

    1992-01-01

    The authors investigate some of the effects of plasma turbulence on the K-shell emission dynamics of argon gas puff Z-pinch implosions. The increases that turbulence produces in the plasma viscosity, heat conductivity, and electrical resistivity are modeled phenomenologically using multipliers for these quantities in the MHD calculations. The choice of multipliers was made by benchmarking a 1-D MHD simulation of a Physics International Inc. argon gas puff experiment against the inferred densities and temperatures achieved in the experiment. These multipliers were then used to study the parametric dependence of the K-shell emission on the energy input to the argon plasma for a fixed mass loading. Comparisons between turbulent and non-turbulent argon implosions are made

  18. A phenomenological attempt at understanding otherness

    Directory of Open Access Journals (Sweden)

    A. KOVÁCS

    2017-12-01

    Full Text Available The phenomenology of otherness is not satisfied with the reductionist definitions of the classical anthropological conceptions. The latter have identified the essence of man in his rationality, morality, createdness, or the possibility of moral and aesthetic self-perfection. The monolithic definition of human essence, based on uniform criteria, seems today one-sided and outdated. The parallel effects of cultural diversification, the pluralized political and social system, and multilingualism have directly and inevitably confronted us with otherness and strangeness. We could even say that we can understand our identity primarily through the experience of otherness. We will reach our conclusions related to the phenomenological constitutive of otherness by way of the interpretation of the relevant ideas of Baudrillad, Guillaume and Lévinas.

  19. Generalized uncertainty principle and quantum gravity phenomenology

    Science.gov (United States)

    Bosso, Pasquale

    The fundamental physical description of Nature is based on two mutually incompatible theories: Quantum Mechanics and General Relativity. Their unification in a theory of Quantum Gravity (QG) remains one of the main challenges of theoretical physics. Quantum Gravity Phenomenology (QGP) studies QG effects in low-energy systems. The basis of one such phenomenological model is the Generalized Uncertainty Principle (GUP), which is a modified Heisenberg uncertainty relation and predicts a deformed canonical commutator. In this thesis, we compute Planck-scale corrections to angular momentum eigenvalues, the hydrogen atom spectrum, the Stern-Gerlach experiment, and the Clebsch-Gordan coefficients. We then rigorously analyze the GUP-perturbed harmonic oscillator and study new coherent and squeezed states. Furthermore, we introduce a scheme for increasing the sensitivity of optomechanical experiments for testing QG effects. Finally, we suggest future projects that may potentially test QG effects in the laboratory.

  20. Phenomenological two-nucleon interaction operator

    International Nuclear Information System (INIS)

    Lagaris, I.E.; Pandharipande, V.R.

    1981-01-01

    We report a phenomenological two-nucleon interaction operator obtained by fitting the nucleon-nucleon phase shifts up to 425 MeV in S, P, D and F waves, and the deuteron properties. The operator has the standard eight potentials associated with the two-body operators 1, sigma 1 x sigma 2 , tau 1 x tau 2 , sigma 1 x sigma 2 tau 1 x tau 2 , S 12 , S 12 tau 1 x tau 2 , L x S and L x Stau 2 ; and six phenomenological potentials associated with operators L 2 , L 2 sigma 1 x sigma 2 , L 2 tau 1 x tau 2 , L 2 sigma 1 x sigma 2 tau 1 xtau 2 (L x S) 2 tau 1 x tau 2 . The six quadratic L terms are relatively weak, and are chosen in order to make many-body calculations with this operator simpler. (orig.)

  1. The Role of Aesthetics for Design Phenomenology

    DEFF Research Database (Denmark)

    Folkmann, Mads Nygaard

    The aim of the paper is to conceptualize the means and effects of different dimensions of aesthetic meaning in relation to the experience of design. In doing so, the paper combines two philosophical interests in design, design phenomenology and design aesthetics, in order to promote a framework...... for discussing the impact of aesthetic meaning construction on experience. First, the paper raises the phenomenological question of the relationship between design and experience, specifically, how design conditions experience. Second, in looking at aesthetics in terms of a) the sensual appeal of design, b...... our experience: We can look at sensual, conceptual, and contextual aesthetic dimensions of design and examine their contribution to the framing of experience, that is, how different dimensions of meaning articulation in design offer different framings of the experiences promoted by design objects...

  2. [How to think a phenomenological clinic].

    Science.gov (United States)

    Rovaletti, María L

    2016-01-01

    The emergence of Phenomenology cannot to be understood outside the context of naturalism, the crisis affecting the philosophy and the scientific foundation of psychology toward the end of the 19th century. Binswanger thinks Husserl's attempt to found the experience of the things themselves in intentional living structures can to be useful to guide the psychiatric examination. For that, he seeks in the fundamental dimensions of existence, the conditions of possibility of being sick, which are also those of the same psychiatry. While the phenomenological psycho(patho)logy has not born of direct confrontation with patients, it doesn't mean that it doesn't have internal references with practice. It's proposed then a semiological Eidetic founded in multiple modes of intentionality, or "basic categories", opposite of semiology supported on psychic functions. From etiology to the anthropological a priori of mental illnesses, from the symptom to the phenomenon, here are two possible readings in the field of the clinic.

  3. Phenomenological Study of Youth Lifestyles in Tehran

    Directory of Open Access Journals (Sweden)

    Mehdi Fallah

    2014-12-01

    Full Text Available This study has tried to investigate and reconstruct the meaning of life style in a phenomenological approach among young people in Tehran city. Most research done on this issue has been described by adopting deductive strategy and underlying prefabricated theories.While the phenomenological method focuses on how humans meant their experiences and transform them to collective and personal form of their consciousness. It also requires a methodologicalunderstandingthat how humans experience these phenomena. Researcher to collect such data is necessary to engage in-depth interviews with people who have directly experienced the phenomenon of interest that means they have Lived experience that is in contrast with second order experience and the operating variables that derived from metanarratives. Thus, we have distinguished four major lifestyles of young people’s lives in Tehran according to Husserl’s epoche manner and meet schutz’s typification criteria that contain; pleasure seeking - aesthetic lifestyle, functionalistic, subcultural and passive.

  4. Phenomenology and adapted physical activity: philosophy and professional practice.

    Science.gov (United States)

    Standal, Øyvind F

    2014-01-01

    Through the increased use of qualitative research methods, the term phenomenology has become a quite familiar notion for researchers in adapted physical activity (APA). In contrast to this increasing interest in phenomenology as methodology, relatively little work has focused on phenomenology as philosophy or as an approach to professional practice. Therefore, the purpose of this article is to examine the relevance of phenomenology as philosophy and as pedagogy to the field of APA. First, phenomenology as philosophy is introduced through three key notions, namely the first-person perspective, embodiment, and life-world. The relevance of these terms to APA is then outlined. Second, the concept of phenomenological pedagogy is introduced, and its application and potential for APA are discussed. In conclusion, it is argued that phenomenology can help theorize ways of understanding human difference in movement contexts and form a basis of action-oriented research aiming at developing professional practice.

  5. Ab initio electronic stopping power in materials

    International Nuclear Information System (INIS)

    Shukri, Abdullah-Atef

    2015-01-01

    The average energy loss of an ion per unit path length when it is moving through the matter is named the stopping power. The knowledge of the stopping power is essential for a variety of contemporary applications which depend on the transport of ions in matter, especially ion beam analysis techniques and ion implantation. Most noticeably, the use of proton or heavier ion beams in radiotherapy requires the knowledge of the stopping power. Whereas experimental data are readily available for elemental solids, the data are much more scarce for compounds. The linear response dielectric formalism has been widely used in the past to study the electronic stopping power. In particular, the famous pioneering calculations due to Lindhard evaluate the electronic stopping power of a free electron gas. In this thesis, we develop a fully ab initio scheme based on linear response time-dependent density functional theory to predict the impact parameter averaged quantity named the random electronic stopping power (RESP) of materials without any empirical fitting. The purpose is to be capable of predicting the outcome of experiments without any knowledge of target material besides its crystallographic structure. Our developments have been done within the open source ab initio code named ABINIT, where two approximations are now available: the Random-Phase Approximation (RPA) and the Adiabatic Local Density Approximation (ALDA). Furthermore, a new method named 'extrapolation scheme' have been introduced to overcome the stringent convergence issues we have encountered. These convergence issues have prevented the previous studies in literature from offering a direct comparison to experiment. First of all, we demonstrate the importance of describing the realistic ab initio electronic structure by comparing with the historical Lindhard stopping power evaluation. Whereas the Lindhard stopping power provides a first order description that captures the general features of the

  6. Phenomenological model of nanocluster in polymer matrix

    International Nuclear Information System (INIS)

    Oksengendler, B.L.; Turaeva, N.N.; Azimov, J.; Rashidova, S.Sh.

    2010-01-01

    The phenomenological model of matrix nanoclusters is presented based on the Wood-Saxon potential used in nuclear physics. In frame of this model the following problems have been considered: calculation of width of diffusive layer between nanocluster and matrix, definition of Tamm surface electronic state taking into account the diffusive layer width, receiving the expression for specific magnetic moment of nanoclusters taking into account the interface width. (authors)

  7. Towards a Relational Phenomenology of Violence

    OpenAIRE

    Staudigl, Michael

    2013-01-01

    This article elaborates a relational phenomenology of violence. Firstly, it explores the constitution of all sense in its intrinsic relation with our embodiment and intercorporality. Secondly, it shows how this relational conception of sense and constitution paves the path for an integrative understanding of the bodily and symbolic constituents of violence. Thirdly, the author addresses the overall consequences of these reflections, thereby identifying the main characteristics of a relational...

  8. Why natural science needs phenomenological philosophy.

    Science.gov (United States)

    Rosen, Steven M

    2015-12-01

    Through an exploration of theoretical physics, this paper suggests the need for regrounding natural science in phenomenological philosophy. To begin, the philosophical roots of the prevailing scientific paradigm are traced to the thinking of Plato, Descartes, and Newton. The crisis in modern science is then investigated, tracking developments in physics, science's premier discipline. Einsteinian special relativity is interpreted as a response to the threat of discontinuity implied by the Michelson-Morley experiment, a challenge to classical objectivism that Einstein sought to counteract. We see that Einstein's efforts to banish discontinuity ultimately fall into the "black hole" predicted in his general theory of relativity. The unavoidable discontinuity that haunts Einstein's theory is also central to quantum mechanics. Here too the attempt has been made to manage discontinuity, only to have this strategy thwarted in the end by the intractable problem of quantum gravity. The irrepressible discontinuity manifested in the phenomena of modern physics proves to be linked to a merging of subject and object that flies in the face of Cartesian philosophy. To accommodate these radically non-classical phenomena, a new philosophical foundation is called for: phenomenology. Phenomenological philosophy is elaborated through Merleau-Ponty's concept of depth and is then brought into focus for use in theoretical physics via qualitative work with topology and hypercomplex numbers. In the final part of this paper, a detailed summary is offered of the specific application of topological phenomenology to quantum gravity that was systematically articulated in The Self-Evolving Cosmos (Rosen, 2008a). Copyright © 2015. Published by Elsevier Ltd.

  9. Model building and phenomenology in supersymmetry

    International Nuclear Information System (INIS)

    Kim, Jong Soo

    2008-09-01

    Supersymmetry (SUSY) stabilizes the hierarchy between the electroweak scale and the scale of grand unified theories (GUT) or the Planck scale. The simplest supersymmetric extension of the SM, the minimal supersymmetric SM (MSSM) solves several phenomenological problems, e. g. the gauge couplings unify and the lightest supersymmetric particle (LSP) is a dark matter candidate. In this thesis, Jarlskog invariants, squark pair production at the LHC and massive neutrinos are discussed in the framework of the MSSM and its extensions. (orig.)

  10. Model building and phenomenology in supersymmetry

    Energy Technology Data Exchange (ETDEWEB)

    Kim Jong Soo

    2008-09-15

    Supersymmetry (SUSY) stabilizes the hierarchy between the electroweak scale and the scale of grand unified theories (GUT) or the Planck scale. The simplest supersymmetric extension of the SM, the minimal supersymmetric SM (MSSM) solves several phenomenological problems, e. g. the gauge couplings unify and the lightest supersymmetric particle (LSP) is a dark matter candidate. In this thesis, Jarlskog invariants, squark pair production at the LHC and massive neutrinos are discussed in the framework of the MSSM and its extensions. (orig.)

  11. Phenomenology of BWR fuel assembly degradation

    Science.gov (United States)

    Kurata, Masaki; Barrachin, Marc; Haste, Tim; Steinbrueck, Martin

    2018-03-01

    Severe accidents occurred at the Fukushima-Daiichi Nuclear Power Station (FDNPS) which required an immediate re-examination of fuel degradation phenomenology. The present paper reviews the updated knowledge on the phenomenology of the fuel degradation, focusing mainly on the BWR fuel assembly degradation at the macroscopic scale and that of the individual interactions at the meso-scale. Oxidation of boron carbide (B4C) control rods potentially generates far larger amounts of heat and hydrogen under BWR accident conditions. All integral tests with B4C control rods or control blades have shown early failure, liquefaction, relocation and oxidation of B4C starting at temperatures around 1250 °C, well below the significant interaction temperatures of UO2-Zry. These interactions or reactions potentially influence the progress of fuel degradation in the early phase. The steam-starved conditions, which are being discussed as a likely scenario at the FDNPS accident, highly influence the individual interactions and potentially lead the fuel degradation in non-prototypical directions. The detailed phenomenology of individual interactions and their influence on the transient and on the late phase of the severe accidents are also discussed.

  12. Ab initio modeling of the motional Stark effect on MAST

    International Nuclear Information System (INIS)

    De Bock, M. F. M.; Conway, N. J.; Walsh, M. J.; Carolan, P. G.; Hawkes, N. C.

    2008-01-01

    A multichord motional Stark effect (MSE) system has recently been built on the MAST tokamak. In MAST the π and σ lines of the MSE spectrum overlap due to the low magnetic field typical for present day spherical tokamaks. Also, the field curvature results in a large change in the pitch angle over the observation volume. The measured polarization angle does not relate to one local pitch angle but to an integration over all pitch angles in the observation volume. The velocity distribution of the neutral beam further complicates the measurement. To take into account volume effects and velocity distribution, an ab initio code was written that simulates the MSE spectrum on MAST. The code is modular and can easily be adjusted for other tokamaks. The code returns the intensity, polarized fraction, and polarization angle as a function of wavelength. Results of the code are presented, showing the effect on depolarization and wavelength dependence of the polarization angle. The code is used to optimize the design and calibration of the MSE diagnostic.

  13. Ab-initio calculations for dilute magnetic semiconductors

    Energy Technology Data Exchange (ETDEWEB)

    Belhadji, Brahim

    2008-03-03

    This thesis focusses on ab-initio calculations for the electronic structure and the magnetic properties of dilute magnetic semiconductors (DMS). In particular we aim at the understanding of the complex exchange interactions in these systems. Our calculations are based on density functional theory, being ideally suited for a description of the material specific properties of the considered DMS. Moreover we use the KKR Green function method in connection with the coherent potential approximation (CPA), which allows to include the random substitutional disorder in a mean field-like approximation for the electronic structure. Finally we calculate the exchange coupling constants J{sub ij} between two impurities in a CPA medium by using the Lichtenstein formula and from this calculate the Curie temperature by a numerically exact Monte Carlo method. Based on this analysis we found and investigated four different exchange mechanisms being of importance in DMS systems: Double exchange, p-d exchange, antiferromagnetic superexchanges, and ferromagnetic superexchange. A second topic we have investigated in this thesis is the pressure dependence of the exchange interactions and the Curie temperatures in (Ga,Mn)As and (In,Mn)As, using the LDA and the LDA+U approximations. Exact calculations of T{sub C} by Monte Carlo simulations show a somehow different behavior. (orig.)

  14. Ab initio transport across bismuth selenide surface barriers

    KAUST Repository

    Narayan, Awadhesh

    2014-11-24

    © 2014 American Physical Society. We investigate the effect of potential barriers in the form of step edges on the scattering properties of Bi2Se3(111) topological surface states by means of large-scale ab initio transport simulations. Our results demonstrate the suppression of perfect backscattering, while all other scattering processes, which do not entail a complete spin and momentum reversal, are allowed. Furthermore, we find that the spin of the surface state develops an out-of-plane component as it traverses the barrier. Our calculations reveal the existence of quasibound states in the vicinity of the surface barriers, which appear in the form of an enhanced density of states in the energy window corresponding to the topological state. For double barriers we demonstrate the formation of quantum well states. To complement our first-principles results we construct a two-dimensional low-energy effective model and illustrate its shortcomings. Our findings are discussed in the context of a number of recent experimental works.

  15. Double-walled silicon nanotubes: an ab initio investigation

    Science.gov (United States)

    Lima, Matheus P.

    2018-02-01

    The synthesis of silicon nanotubes realized in the last decade demonstrates multi-walled tubular structures consisting of Si atoms in {{sp}}2 and the {{sp}}3 hybridizations. However, most of the theoretical models were elaborated taking as the starting point {{sp}}2 structures analogous to carbon nanotubes. These structures are unfavorable due to the natural tendency of the Si atoms to undergo {{sp}}3. In this work, through ab initio simulations based on density functional theory, we investigated double-walled silicon nanotubes proposing layered tubes possessing most of the Si atoms in an {{sp}}3 hybridization, and with few {{sp}}2 atoms localized at the outer wall. The lowest-energy structures have metallic behavior. Furthermore, the possibility to tune the band structure with the application of a strain was demonstrated, inducing a metal-semiconductor transition. Thus, the behavior of silicon nanotubes differs significantly from carbon nanotubes, and the main source of the differences is the distortions in the lattice associated with the tendency of Si to make four chemical bonds.

  16. Interplay of I-TASSER and QUARK for template-based and ab initio protein structure prediction in CASP10.

    Science.gov (United States)

    Zhang, Yang

    2014-02-01

    We develop and test a new pipeline in CASP10 to predict protein structures based on an interplay of I-TASSER and QUARK for both free-modeling (FM) and template-based modeling (TBM) targets. The most noteworthy observation is that sorting through the threading template pool using the QUARK-based ab initio models as probes allows the detection of distant-homology templates which might be ignored by the traditional sequence profile-based threading alignment algorithms. Further template assembly refinement by I-TASSER resulted in successful folding of two medium-sized FM targets with >150 residues. For TBM, the multiple threading alignments from LOMETS are, for the first time, incorporated into the ab initio QUARK simulations, which were further refined by I-TASSER assembly refinement. Compared with the traditional threading assembly refinement procedures, the inclusion of the threading-constrained ab initio folding models can consistently improve the quality of the full-length models as assessed by the GDT-HA and hydrogen-bonding scores. Despite the success, significant challenges still exist in domain boundary prediction and consistent folding of medium-size proteins (especially beta-proteins) for nonhomologous targets. Further developments of sensitive fold-recognition and ab initio folding methods are critical for solving these problems. Copyright © 2013 Wiley Periodicals, Inc.

  17. Simulation

    DEFF Research Database (Denmark)

    Gould, Derek A; Chalmers, Nicholas; Johnson, Sheena J

    2012-01-01

    Recognition of the many limitations of traditional apprenticeship training is driving new approaches to learning medical procedural skills. Among simulation technologies and methods available today, computer-based systems are topical and bring the benefits of automated, repeatable, and reliable p...... performance assessments. Human factors research is central to simulator model development that is relevant to real-world imaging-guided interventional tasks and to the credentialing programs in which it would be used....

  18. Ab Initio Atomistic Thermodynamics for Surfaces: A Primer

    National Research Council Canada - National Science Library

    Rogal, Jutta; Reuter, Karsten

    2006-01-01

    .... These techniques are referred to as first-principles (or in latin: ab initio) to indicate that they do not rely on empirical or fitted parameters, which then makes them applicable for a wide range of realistic conditions...

  19. Oxide nanostructures on a Nb surface and related systems: experiments and ab initio calculations

    International Nuclear Information System (INIS)

    Kuznetsov, Mikhail V; Razinkin, A S; Ivanovskii, Alexander L

    2011-01-01

    This review discusses the state of the art in two related research areas: the surfaces of niobium and of its related group IV-VI transition metals, and surface (primarily oxide) nanostructures that form on niobium (and group IV-VI d-metals) due to gas adsorption or impurity diffusion from the bulk. Experimental (X-ray photoelectron spectroscopy, photoelectron diffraction, scanning tunneling microscopy) and theoretical (ab initio simulation) results on d-metal surfaces are summarized and reviewed. (reviews of topical problems)

  20. Phenomenology of R-parity violating minimal supergravity

    International Nuclear Information System (INIS)

    Bernhardt, M.A.

    2008-02-01

    We investigate in detail the low-energy spectrum of the P 6 violating minimal supergravity model using the SOFTSUSY spectrum code. We impose the experimental constraints from the measurement of the anomalous magnetic moment of the muon (g-2) μ , the b→sγ decay, the branching ration of B s →μ + μ - , as well as the mass bound from direct searches at colliders, in particular the Higgs boson and the lightest Chargino. We focus on regions, where the lightest neutralino is not the lightest supersymmetric particle (LSP). In these regions of parameter space either the lightest scalar tau or one of the sneutrinos is the LSP. We suggest four benchmark points with typical spectra and novel collider signatures which we investigate with a parton level Monte-Carlo simulation. We give an outlook for their detailed phenomenological analysis and simulation by the LHC collaborations, then including detector effects. In addition, we discuss a full Monte-Carlo simulation for single slepton production in association with a single top quark via an LQD type operator at the hadron colliders LHC and Tevatron. We present these results and show a predicted range of detectability for this process- for small couplings in various minimal supergravity models at the LHC. (orig.)

  1. Phenomenology of R-parity violating minimal supergravity

    Energy Technology Data Exchange (ETDEWEB)

    Bernhardt, M.A.

    2008-02-15

    We investigate in detail the low-energy spectrum of the P{sub 6} violating minimal supergravity model using the SOFTSUSY spectrum code. We impose the experimental constraints from the measurement of the anomalous magnetic moment of the muon (g-2){sub {mu}}, the b{yields}s{gamma} decay, the branching ration of B{sub s}{yields}{mu}{sup +}{mu}{sup -}, as well as the mass bound from direct searches at colliders, in particular the Higgs boson and the lightest Chargino. We focus on regions, where the lightest neutralino is not the lightest supersymmetric particle (LSP). In these regions of parameter space either the lightest scalar tau or one of the sneutrinos is the LSP. We suggest four benchmark points with typical spectra and novel collider signatures which we investigate with a parton level Monte-Carlo simulation. We give an outlook for their detailed phenomenological analysis and simulation by the LHC collaborations, then including detector effects. In addition, we discuss a full Monte-Carlo simulation for single slepton production in association with a single top quark via an LQD type operator at the hadron colliders LHC and Tevatron. We present these results and show a predicted range of detectability for this process- for small couplings in various minimal supergravity models at the LHC. (orig.)

  2. Simulation

    CERN Document Server

    Ross, Sheldon

    2006-01-01

    Ross's Simulation, Fourth Edition introduces aspiring and practicing actuaries, engineers, computer scientists and others to the practical aspects of constructing computerized simulation studies to analyze and interpret real phenomena. Readers learn to apply results of these analyses to problems in a wide variety of fields to obtain effective, accurate solutions and make predictions about future outcomes. This text explains how a computer can be used to generate random numbers, and how to use these random numbers to generate the behavior of a stochastic model over time. It presents the statist

  3. Ab initio calculation of the shear viscosity of neon in the liquid and hypercritical state over a wide pressure and temperature range

    Science.gov (United States)

    Eggenberger, Rolf; Gerber, Stefan; Huber, Hanspeter; Searles, Debra; Welker, Marc

    1992-08-01

    The shear viscosity is calculated ab initio for the liquid and hypercritical state, i.e. a previously published potential for Ne 2, obtained from ab initio calculations including electron correlation, is used in classical equilibrium molecular dynamics simulations to obtain the shear viscosity from a Green-Kubo integral. The quality of the results is quite uniform over a large pressure range up to 1000 MPa and a wide temperature range from 26 to 600 K. In most cases the calculated shear viscosity deviates by less than 10% from the experimental value, in general the error being only a few percent.

  4. Estudo da geometria da uréia por métodos ab initio e simulação computacional de líquidos

    OpenAIRE

    Cirino,José Jair Vianna; Bertran,Celso Aparecido

    2002-01-01

    A study was carried out on the urea geometries using ab initio calculation and Monte Carlo computational simulation of liquids. The ab initio calculated results showed that urea has a non-planar conformation in the gas phase in which the hydrogen atoms are out of the plane formed by the heavy atoms. Free energies associated to the rotation of the amino groups of urea in water were obtained using the Monte Carlo method in which the thermodynamic perturbation theory is implemented. The magnitud...

  5. Making humor together: phenomenology and interracial humor

    Directory of Open Access Journals (Sweden)

    Michael D. Barber

    2016-01-01

    Full Text Available This paper explains humor through phenomenological concepts and methods. The three major theories of humor: Superiority, Relief, and Incongruity depend on the thwarting of intentional expectations. Since one experiences an incongruity between what is intended and what is actually experienced, the incongruity theory affords the best explanation, but intentionality remains fundamental for all theories. Theorists of humor rightly insist that the enjoyment of humorous incongruity completes the definition of humor, but such enjoyment also depends on a special epoché, usually elicited by the cues of an interlocutor who invites the listener to leap together into the humorous finite province of meaning. In this province, actions and statements, hurtful in everyday life, such as a pie thrown at someone who ducks as the pie hits another, produce laughter. This comic epoché resembles the phenomenological epoché in its distancing from everyday life, and, like the phenomenological epoché, it opens everyday experience to reflection. Although one often experiences and enjoys humor alone, humor is thoroughly intersubjective and more frequently occurs when two persons participate in the humorous epoché together. The opportunities for making humor together are enhanced to the extent the partners differ in their expectations and responses to situations. Those differences, including bodily differences, often result from the complex intersubjective networks, including culture. As in the case of a seemingly solitary activity like reflection, which one learns from others and exercises on one’s own autonomously, one internalizes others’ styles of humor and discovers such internalization through reflection on one’s «because motives». On the basis of these features – intentionality, epoché, and intersubjectivity, the paper concludes by briefly examining an example of interracial humor. Despite the racist character of much interracial humor, the example

  6. Phenomenology of heavy quarkonia and quantum chromodynamics

    International Nuclear Information System (INIS)

    Schmitz, S.J.A.

    1986-01-01

    Heavy quarkonia, the c anti c, b anti b, and soon to be discovered t anti t families of states, are studied in the framework of potential theory. The earlier proposed, flavor independent Riverside potential is fit to masses of c anti c and b anti b states and their electronic widths are calculated. An unusual feature of the potential is the use of a parameter b which controls the small r or asymptotic freedom behavior and which can be related to the QCD scale parameters Λ/MS. This parameter b is virtually undetermined by the c anti c and b anti b spectra, merely excluding the range b < 4 or Λ/MS ≤ 120 MeV and slightly favoring Λ/MS ≅ 250 MeV. It is shown how even minimal information on the t anti t states will restrict the Λ/MS value to a range of the order of 50 MeV. A recent Lattice Gauge potential shows a remarkable closeness to the phenomenological approach. In view of the approximations involved, the difference between the two potentials is small. This difference is investigated in terms of the strong coupling constant α which can be extracted from both potentials. In the main r regime the Lattice Gauge α is markedly smaller than the phenomenological one. It is shown that the absence of intermediate, virtual quark loops in the Lattice Gauge calculation, i.e. the so-called quenched approximation, accounts for at least some and possibly most of that difference. Overall, the phenomenology of heavy quarkonia as studied in this work is in no conflict with QCD

  7. Phenomenological Characteristics of Future Thinking in Alzheimer's Disease.

    Science.gov (United States)

    Moustafa, Ahmed A; El Haj, Mohamad

    2018-05-11

    This study investigates phenomenological reliving of future thinking in Alzheimer's disease (AD) patients and matched controls. All participants were asked to imagine in detail a future event, and afterward, were asked to rate phenomenological characteristics of their future thinking. As compared to controls, AD participants showed poor rating for reliving, travel in time, visual imagery, auditory imagery, language, and spatiotemporal specificity. However, no significant differences were observed between both groups in emotion and importance of future thinking. Results also showed lower rating for visual imagery relative to remaining phenomenological features in AD participants compared to controls; conversely, these participants showed higher ratings for emotion and importance of future thinking. AD seems to compromise some phenomenological characteristics of future thinking, especially, visual imagery; however, other phenomenological characteristics, such as emotion, seem to be relatively preserved in these populations. By highlighting the phenomenological experience of future thinking in AD, our paper opens a unique window into the conscious experience of the future in AD patients.

  8. Phenomenology of chiral damping in noncentrosymmetric magnets

    KAUST Repository

    Akosa, Collins Ashu; Miron, Ioan Mihai; Gaudin, Gilles; Manchon, Aurelien

    2016-01-01

    A phenomenology of magnetic chiral damping is proposed in the context of magnetic materials lacking inversion symmetry. We show that the magnetic damping tensor acquires a component linear in magnetization gradient in the form of Lifshitz invariants. We propose different microscopic mechanisms that can produce such a damping in ferromagnetic metals, among which local spin pumping in the presence of an anomalous Hall effect and an effective “s-d” Dzyaloshinskii-Moriya antisymmetric exchange. The implication of this chiral damping in terms of domain-wall motion is investigated in the flow and creep regimes.

  9. Z(prime) Phenomenology and the LHC

    International Nuclear Information System (INIS)

    Rizzo, Thomas G.

    2006-01-01

    A brief pedagogical overview of the phenomenology of Z(prime) gauge bosons is ILC in determining Z(prime) properties is also discussed. and explore in detail how the LHC may discover and help elucidate the models, review the current constraints on the possible properties of a Z(prime) nature of these new particles. We provide an overview of the Z(prime) studies presented. Such particles can arise in various electroweak extensions of that have been performed by both ATLAS and CMS. The role of the the Standard Model (SM). We provide a quick survey of a number of Z(prime)

  10. Disoriented chiral condensate: Theory and phenomenology

    International Nuclear Information System (INIS)

    Bjorken, J.D.

    1997-12-01

    These notes are an abbreviated version of lectures given at the 1997 Zakopane School. They contain two topics. The first is a description in elementary terms of the basic ideas underlying the speculative hypothesis that pieces of strong-interaction vacuum with a rotated chiral order parameter, disoriented chiral condensate or DCC, might be produced in high energy elementary particle collisions. The second topic is a discussion of the phenomenological techniques which may be applied to data in order to experimentally search for the existence of DCC

  11. The phenomenology of scalar colour octets

    International Nuclear Information System (INIS)

    Krasnikov, N.V.

    1995-01-01

    The phenomenology of color scalar octet particles is discussed. Namely, the discovery potential of scalar octets at LEP, FNAL and LHC is discussed. It appears that new hadrons composed from scalar colour octets are rather longlived (Γ≤O(10) keV). The current experimental data don't contradict to the existence of light (M∼O(1) GeV) scalar octets. Light scalar colour octets give additional contribution to the QCD β-function and allow to improve agreement between deep inelastic and LEP data. 10 refs.; 2 figs

  12. Quantum supergravity, supergravity anomalies and string phenomenology

    Energy Technology Data Exchange (ETDEWEB)

    Gaillard, Mary K., E-mail: mkgaillard@lbl.gov

    2016-11-15

    I discuss the role of quantum effects in the phenomenology of effective supergravity theories from compactification of the weakly coupled heterotic string. An accurate incorporation of these effects requires a regularization procedure that respects local supersymmetry and BRST invariance and that retains information associated with the cut-off scale, which has physical meaning in an effective theory. I briefly outline the Pauli–Villars regularization procedure, describe some applications, and comment on what remains to be done to fully define the effective quantum field theory.

  13. Phenomenology and treatment of behavioural addictions.

    Science.gov (United States)

    Grant, Jon E; Schreiber, Liana R N; Odlaug, Brian L

    2013-05-01

    Behavioural addictions are characterized by an inability to resist an urge or drive resulting in actions that are harmful to oneself or others. Behavioural addictions share characteristics with substance and alcohol abuse, and in areas such as natural history, phenomenology, and adverse consequences. Behavioural addictions include pathological gambling, kleptomania, pyromania, compulsive buying, compulsive sexual behaviour, Internet addiction, and binge eating disorder. Few studies have examined the efficacy of pharmacological and psychological treatment for the various behavioural addictions, and therefore, currently, no treatment recommendations can be made.

  14. Phenomenology of chiral damping in noncentrosymmetric magnets

    KAUST Repository

    Akosa, Collins Ashu

    2016-06-21

    A phenomenology of magnetic chiral damping is proposed in the context of magnetic materials lacking inversion symmetry. We show that the magnetic damping tensor acquires a component linear in magnetization gradient in the form of Lifshitz invariants. We propose different microscopic mechanisms that can produce such a damping in ferromagnetic metals, among which local spin pumping in the presence of an anomalous Hall effect and an effective “s-d” Dzyaloshinskii-Moriya antisymmetric exchange. The implication of this chiral damping in terms of domain-wall motion is investigated in the flow and creep regimes.

  15. A phenomenological model for nuclear multifragmentation

    International Nuclear Information System (INIS)

    Souza, S.R.; Leray, S.; Paula, L. de; Nemeth, J.; Ngo, C.; CEA Centre d'Etudes Nucleaires de Saclay, 91 - Gif-sur-Yvette; Ngo, H.

    1992-01-01

    A phenomenological model for nuclear multifragmentation is presented. It is made up of two complementary parts: molecular dynamics and restructured aggregation. It is applied to study the multifragmentation of 16 O+ 80 Br system at several bombarding energies. The results turn out to be in good agreement with available emulsion data. The production of charged particles and IMF as a function of the bombarding energy is also studied. The results seem to agree quite well with experimental observations and with previous results of other model calculations. (author) 19 refs.; 5 figs.; 1 tab

  16. Subjectivity and intersubjectivity between semiotics and phenomenology

    Directory of Open Access Journals (Sweden)

    Francesco Marsciani

    2014-12-01

    Full Text Available A semiotic theory of subjectivity cannot prescind from a radical consideration of the intersubjective dimension, which, from the phenomenological perspective, represents the constitutive instance of the meaning of the world. The theory of signification has yet to come to terms with this fundamental option: the theory of enunciation, for example, is still tied to the alternative between an egological perception of the production of meaning and a truly intersubjective conception. A radically intersubjective understanding of the constitution of meaning must, in the theory of enunciation, include an authentic theory of alterity in which the production of communicative intentions can be described based on a more fundamental transcendental intentionality.

  17. Melanie Klein's metapsychology: phenomenological and mechanistic perspective.

    Science.gov (United States)

    Mackay, N

    1981-01-01

    Freud's metapsychology is the subject of an important debate. This is over whether psychoanalysis is best construed as a science of the natural science type or as a special human science. The same debate applies to Melanie Klein's work. In Klein's metapsychology are two different and incompatible models of explanation. One is taken over from Freud's structural theory and appears to be similarly mechanistic. The other is clinically based and phenomenological. These two are discussed with special reference to the concepts of "phantasy" and "internal object".

  18. The Role of Phenomenology of Merleau- ponty in Medicine

    OpenAIRE

    Somayeh Rafighi; Mohammad Asghari

    2017-01-01

    Today, phenomenology, with an emphasis on direct explanations with regard to the lived experience of people is interest of different areas. With emphasis on body, Merleau- Ponty's phenomenology is considered in medical science. In his phenomenology, Merleau- Ponty gives new definition of body and names it lived body. Lived body is against of mechanical body and is the central of subjectivity and being- in- the – world and included all of existential aspects of man. Such definition enable doct...

  19. Phenomenology and Qualitative Data Analysis Software (QDAS): A Careful Reconciliation

    OpenAIRE

    Brian Kelleher Sohn

    2017-01-01

    An oft-cited phenomenological methodologist, Max VAN MANEN (2014), claims that qualitative data analysis software (QDAS) is not an appropriate tool for phenomenological research. Yet phenomenologists rarely describe how phenomenology is to be done: pencil, paper, computer? DAVIDSON and DI GREGORIO (2011) urge QDAS contrarians such as VAN MANEN to get over their methodological loyalties and join the digital world, claiming that all qualitative researchers, whatever their methodology, perform p...

  20. Toward a Conceptualization of Mixed Methods Phenomenological Research

    OpenAIRE

    Mayoh, Joanne; Onwuegbuzie, A.J.

    2015-01-01

    Increasingly, researchers are recognizing the benefits of expanding research designs that are rooted in one tradition (i.e., monomethod design) into a design that incorporates or interfaces with the other tradition. The flexibility of phenomenologically driven methods provides one such example. Indeed, phenomenological research methods work extremely well as a component of mixed methods research approaches. However, to date, a mixed methods version of phenomenological research has not been fo...

  1. Relativistic phenomenological equations and transformation laws of relative coefficients

    Directory of Open Access Journals (Sweden)

    Patrizia Rogolino

    2017-06-01

    Full Text Available The aim of this paper is to derive the phenomenological equations in the context of special relativistic non-equilibrium thermodynamics with internal variables. In particular, after introducing some results developed in our previous paper, by means of classical non-equilibrium thermodynamic procedure and under suitable assumptions on the entropy density production, the phenomenological equations and transformation laws of phenomenological coefficients are derived. Finally, some symmetries of aforementioned coefficients are obtained.

  2. Ab initio path-integral molecular dynamics and the quantum nature of hydrogen bonds

    International Nuclear Information System (INIS)

    Feng Yexin; Chen Ji; Wang Enge; Li Xin-Zheng

    2016-01-01

    The hydrogen bond (HB) is an important type of intermolecular interaction, which is generally weak, ubiquitous, and essential to life on earth. The small mass of hydrogen means that many properties of HBs are quantum mechanical in nature. In recent years, because of the development of computer simulation methods and computational power, the influence of nuclear quantum effects (NQEs) on the structural and energetic properties of some hydrogen bonded systems has been intensively studied. Here, we present a review of these studies by focussing on the explanation of the principles underlying the simulation methods, i.e., the ab initio path-integral molecular dynamics. Its extension in combination with the thermodynamic integration method for the calculation of free energies will also be introduced. We use two examples to show how this influence of NQEs in realistic systems is simulated in practice. (topical review)

  3. Ab-initio atomic level stress and role of d-orbitals in CuZr, CuZn and CuY

    Science.gov (United States)

    Ojha, Madhusudan; Nicholson, Don M.; Egami, Takeshi

    2015-03-01

    Atomic level stress offers a new tool to characterize materials within the local approximation to density functional theory (DFT). Ab-initio atomic level stresses in B2 structures of CuZr, CuZn and CuY are calculated and results are explained on the basis of d-orbital contributions to Density of States (DOS). The overlap of d-orbital DOS plays an important role in the relative magnitude of atomic level stresses in these structures. The trends in atomic level stresses that we observed in these simple B2 structures are also seen in complex structures such as liquids, glasses and solid solutions. The stresses are however modified by the different coordination and relaxed separation distances in these complex structures. We used the Locally Self-Consistent Multiple Scattering (LSMS) code and Vienna Ab-initio Simulation Package (VASP) for ab-initio calculations.

  4. Phenomenological and mechanistic modeling of melt-structure-water interactions in a light water reactor severe accident

    International Nuclear Information System (INIS)

    Bui, V.A.

    1998-01-01

    The objective of this work is to address the modeling of the thermal hydrodynamic phenomena and interactions occurring during the progression of reactor severe accidents. Integrated phenomenological models are developed to describe the accident scenarios, which consist of many processes, while mechanistic modeling, including direct numerical simulation, is carried out to describe separate effects and selected physical phenomena of particular importance

  5. Glueball phenomenology within a nonlocal approach

    International Nuclear Information System (INIS)

    Giacosa, F.

    2005-01-01

    In this thesis we describe the properties of glueball phenomenology within a nonlocal covariant constituent approach. The search for glueballs, their theoretical description and the mixing with quarkonia mesons is an active and unsolved issue of hadronic QCD. Different models and assignments have been proposed, but up to now no certain statement about their existence can be done. After introducing the theoretical framework in which we will work in, the attention will be focused on the problem of the scalar glueball, which lattice QCD predicts to be the lightest gluonic state with a mass between 1.4-1.8 GeV. In the same mass region one encounters many scalar resonances; mixing between the bare glueball and quarkonia states is therefore likely. In a covariant constituent approach one cannot define rigorously a mixing matrix connecting the bare to physical fields. However, we propose a definition which satisfies the correct requirements and which can be compared to other phenomenological studies. The two-photon decay of isoscalar-scalar states is believed to be crucial to pin down the flavor content of the resonances between 1 and 2 GeV. We discuss and calculate the two-photon decay rates of the mixed states glueball-quarkonia, getting results which are consistent with the current experimental upper limits

  6. Beyond Empathy. Phenomenological Approaches to Intersubjectivity

    Directory of Open Access Journals (Sweden)

    Dan Zahavi

    2011-02-01

    Full Text Available Drawing on the work of Scheler, Heidegger, Merleau-Ponty, Husserl and Sartre, this article presents an overview of some of the diverse approaches to intersubjectivity that can be found in the phenomenological tradition. Starting with a brief description of Scheler’s criticism of the argument from analogy, the article continues by showing that the phenomenological analyses of intersubjectivity involve much more than a ‘solution’ to the ‘traditional’ problem of other minds. Intersubjectivity doesn’t merely concern concrete faceto-face encounters between individuals. It is also something that is at play in simple perception, in tool-use, in emotions, drives and different types of self-awareness. Ultimately, the phenomenologists would argue that a treatment of intersubjectivity requires a simultaneous analysis of the relationship between subjectivity and world. It is not possible simply to insert intersubjectivity somewhere within an already established ontology; rather, the three regions ‘self’, ‘others’, and ‘world’ belong together; they reciprocally illuminate one another, and can only be understood in their interconnection. 

  7. Phenomenological applications of perturbative quantum chromodynamics

    International Nuclear Information System (INIS)

    Zahir, M.S.Z.

    1981-01-01

    In this thesis, three diffrent topics in high energy particle physics are investigated each of which is a case of theoretical and phenomenological application of perturbative Quantum Chromodynamics. The first topic is addressed to the structure of nucleons as probed in deep-inelastic lepton-nucleon scattering. Since, at present, meaningful calculations in Quantum Chromodynamics (QCD) can be done only for short distances or large momentum transfers, phenomenological applications of QCD to the full hadronic processes many a time require additional model dependent procedures. In this thesis, the structure functions of the nucleon in the framework of the valon model in which a nucleon is assumed to be a bound state of three valence quark clusters (valons) are analyzed. In the second topic the production of massive dimuons at large transverse momentum in Drell-Yan process is analyzed where it is believed that the dimuons acquire large transverse momentum through the emission or absorption of hard gluons. Following a model independent formalism, in this thesis, the lowest order QCD contributions to the structure functions in lepton-pair production are calculated and it is shown that there exist sum rules connecting the four sructure functions to be satisfied at zero rapidity and large transverse momentum of the muon-pair for similar interacting hadrons. In the third topic a discussion is given on how high energy photons can replace hadrons in new lepton-pair production process

  8. Phenomenology and the Possibility of Religious Experience

    Directory of Open Access Journals (Sweden)

    Mercer Ronald L.

    2017-10-01

    Full Text Available Work in what has been known as the theological turn in French phenomenology describes the way in which human beings are always, already open to a religious encounter. This paper will focus on Levinas as a proper transcendental phenomenologist as would be characterized by parts of Husserl and Husserl’s last assistant Eugen Fink. What Levinas does in his phenomenology of the face/other (which gets tied up in religious language is to describe an absolute origin out of which the subject arises. This point of origin structures the self in such a way as to always, already be open to that which overflows experience and, thus, makes possible the very experience of an encounter with the numinous. Such an approach to religious experience for which I am arguing simply takes Levinas at his word when he declares “The idea of God is an idea that cannot clarify a human situation. It is the inverse that is true.” (“Transcendence and Height” Understanding the structure of the subject as open to that which cannot be reduced/totalized/ encapsulated is to recognize that the human situation is ready for the possibility of religious experience.

  9. Destruction as a Step in Heidegger's Phenomenology

    Directory of Open Access Journals (Sweden)

    M.J Safian

    2014-08-01

    Full Text Available One of the most controversial issues in Heidegger’s philosophy is his claim that western philosophy tradition has overlooked the issue of Being. Heidegger’s attempt is to reveal the origins of this negligence by means of destruction. However, it seems that through such claim Heidegger aims to destroy and disvalue this tradition. In addition to defining and explaining destruction, our purpose in this article is to show that Heidegger’s goal is not to destroy the tradition of philosophy but the term destruction refers to a process which is a step in Heidegger’s phenomenology by means of which one can conceive and perceive Being better because only through such destruction ontology can fully assure itself in a phenomenological way of the genuine character of its concepts. The necessity of doing destruction in Heidegger’s thought has also been discussed and his persistence on it has been shown in two of his works, one belongs to early and another to later Heidegger.

  10. Husserlian Phenomenology as a Kind of Introspection

    Directory of Open Access Journals (Sweden)

    Christopher Gutland

    2018-06-01

    Full Text Available The thesis of this article is that Husserl's proposed method for intuitively exploring the essential or a priori laws of consciousness is a kind of introspection. After a first reflection on the meaning of “introspection,” four elements of Husserl's methodology are introduced: the principle of all principles, epoché, phenomenological reduction, and eidetic variation. These features are then individually related to six common features Eric Schwitzgebel mentions in his definition of introspection in the Stanford Encyclopedia of Philosophy. The explanation of these elements is complemented by mentioning phenomenological insights they offer. It is thereby shown how Husserl's methodology evades some of the pitfalls of introspection and reaches a secure ground. Such pitfalls are: a relatively uncontrolled and varying scope of awareness, false prejudices, and problems distinguishing between idiosyncratic and general features of consciousness. As this article is written for the section Theoretical and Philosophical Psychology, Husserl's approach is developed in relation to two well-known philosophical systems that considerably influenced him, Hume's and Kant's.

  11. Particle Phenomenology of Compact Extra Dimensions

    International Nuclear Information System (INIS)

    Melbeus, Henrik

    2012-01-01

    This thesis is an investigation of the subject of extra dimensions in particle physics. In recent years, there has been a large interest in this subject. In particular, a number of models have been suggested that provide solutions to some of the problem with the current Standard Model of particle physics. These models typically give rise to experimental signatures around the TeV energy scale, which means that they could be tested in the next generation of high-energy experiments, such as the LHC. Among the most important of these models are the universal extra dimensions model, the large extra dimensions model by Arkani-Hamed, Dimopolous, and Dvali, and models where right-handed neutrinos propagate in the extra dimensions. In the thesis, we study phenomenological aspects of these models, or simple modifications of them. In particular, we focus on Kaluza-Klein dark matter in universal extra dimensions models, different aspects of neutrino physics in higher dimensions, and collider phenomenology of extra dimensions. In addition, we consider consequences of the enhanced renormalization group running of physical parameters in higher-dimensional models

  12. Theoretical study of silicon carbide under irradiation at the nano scale: classical and ab initio modelling; Etude theorique a l'echelle nanometrique du carbure de silicium sous irradiation: modelisation classique et ab initio

    Energy Technology Data Exchange (ETDEWEB)

    Lucas, G

    2006-10-15

    The behaviour of silicon carbide under irradiation has been studied using classical and ab initio simulations, focusing on the nano scale elementary processes. First, we have been interested in the calculation of threshold displacement energies, which are difficult to determine both experimentally and theoretically, and also the associated Frenkel pairs. In the framework of this thesis, we have carried out simulations in classical and ab initio molecular dynamics. For the classical approach, two types of potentials have been used: the Tersoff potential, which led to non satisfactory results, and a new one which has been developed during this thesis. This potential allows a better modelling of SiC under irradiation than most of the empirical potentials available for SiC. It is based on the EDIP potential, initially developed to describe defects in silicon, that we have generalized to SiC. For the ab initio approach, the feasibility of the calculations has been validated and average energies of 19 eV for the C and 38 eV for the Si sublattices have been determined, close to the values empirically used in the fusion community. The results obtained with the new potential EDIP are globally in agreement with those values. Finally, the elementary processes involved in the crystal recovery have been studied by calculating the stability of the created Frenkel pairs and determining possible recombination mechanisms with the nudged elastic band method. (author)

  13. On the room-temperature phase diagram of high pressure hydrogen: An ab initio molecular dynamics perspective and a diffusion Monte Carlo study

    International Nuclear Information System (INIS)

    Chen, Ji; Ren, Xinguo; Li, Xin-Zheng; Alfè, Dario; Wang, Enge

    2014-01-01

    The finite-temperature phase diagram of hydrogen in the region of phase IV and its neighborhood was studied using the ab initio molecular dynamics (MD) and the ab initio path-integral molecular dynamics (PIMD). The electronic structures were analyzed using the density-functional theory (DFT), the random-phase approximation, and the diffusion Monte Carlo (DMC) methods. Taking the state-of-the-art DMC results as benchmark, comparisons of the energy differences between structures generated from the MD and PIMD simulations, with molecular and dissociated hydrogens, respectively, in the weak molecular layers of phase IV, indicate that standard functionals in DFT tend to underestimate the dissociation barrier of the weak molecular layers in this mixed phase. Because of this underestimation, inclusion of the quantum nuclear effects (QNEs) in PIMD using electronic structures generated with these functionals leads to artificially dissociated hydrogen layers in phase IV and an error compensation between the neglect of QNEs and the deficiencies of these functionals in standard ab initio MD simulations exists. This analysis partly rationalizes why earlier ab initio MD simulations complement so well the experimental observations. The temperature and pressure dependencies for the stability of phase IV were also studied in the end and compared with earlier results

  14. Ab initio study of intrinsic profiles of liquid metals and their reflectivity

    Science.gov (United States)

    del Rio, B. G.; Souto, J.; Alemany, M. M. G.; González, L. E.

    2017-08-01

    The free surfaces of liquid metals are known to exhibit a stratified profile that, in favourable cases, shows up in experiments as a peak in the ratio between the reflectivity function and that of an ideal step-like profile. This peak is located at a wave-vector related to the distance between the layers of the profile. In fact the surface roughness produced by thermally induced capillary waves causes a depletion of the previous so called intrinsic reflectivity by a damping factor that may hinder the observation of the peak. The behaviour of the intrinsic reflectivity below the layering peak is however far from being universal, with systems as Ga or In where the reflectiviy falls uniformly towards the q → 0 value, others like Sn or Bi where a shoulder appears at intermediate wavevectors, and others like Hg which show a minimum. We have performed extensive ab initio simulations of the free liquid surfaces of Bi, Pb and Hg, that yield direct information on the structure of the profiles and found that the macroscopic capillary wave theory usually employed in order to remove the capillary wave components fails badly in some cases for the typical sample sizes affordable in ab initio simulations. However, a microscopic method for the determination of the intrinsic profile is shown to be succesful in obtaining meaningful intrinsic profiles and corresponding reflectivities which reproduce correctly the qualitative behaviour observed experimentally.

  15. Phenomenological modeling of nonlinear holograms based on metallic geometric metasurfaces.

    Science.gov (United States)

    Ye, Weimin; Li, Xin; Liu, Juan; Zhang, Shuang

    2016-10-31

    Benefiting from efficient local phase and amplitude control at the subwavelength scale, metasurfaces offer a new platform for computer generated holography with high spatial resolution. Three-dimensional and high efficient holograms have been realized by metasurfaces constituted by subwavelength meta-atoms with spatially varying geometries or orientations. Metasurfaces have been recently extended to the nonlinear optical regime to generate holographic images in harmonic generation waves. Thus far, there has been no vector field simulation of nonlinear metasurface holograms because of the tremendous computational challenge in numerically calculating the collective nonlinear responses of the large number of different subwavelength meta-atoms in a hologram. Here, we propose a general phenomenological method to model nonlinear metasurface holograms based on the assumption that every meta-atom could be described by a localized nonlinear polarizability tensor. Applied to geometric nonlinear metasurfaces, we numerically model the holographic images formed by the second-harmonic waves of different spins. We show that, in contrast to the metasurface holograms operating in the linear optical regime, the wavelength of incident fundamental light should be slightly detuned from the fundamental resonant wavelength to optimize the efficiency and quality of nonlinear holographic images. The proposed modeling provides a general method to simulate nonlinear optical devices based on metallic metasurfaces.

  16. Choosing phenomenology as a guiding philosophy for nursing research.

    Science.gov (United States)

    Matua, Gerald Amandu

    2015-03-01

    To provide an overview of important methodological considerations that nurse researchers need to adhere to when choosing phenomenology as a guiding philosophy and research method. Phenomenology is a major philosophy and research method in the humanities, human sciences and arts disciplines with a central goal of describing people's experiences. However, many nurse researchers continue to grapple with methodological issues related to their choice of phenomenological method. The author conducted online and manual searches of relevant research books and electronic databases. Using an integrative method, peer-reviewed research and discussion papers published between January 1990 and December 2011 and listed in the CINAHL, Science Direct, PubMed and Google Scholar databases were reviewed. In addition, textbooks that addressed research methodologies such as phenomenology were used. Although phenomenology is widely used today to broaden understanding of human phenomena relevant to nursing practice, nurse researchers often fail to adhere to acceptable scientific and phenomenological standards. Cognisant of these challenges, researchers are expected to indicate in their work the focus of their investigations, designs, and approaches to collecting and analysing data. They are also expected to present their findings in an evocative and expressive manner. Choosing phenomenology requires researchers to understand it as a philosophy, including basic assumptions and tenets of phenomenology as a research method. This awareness enables researchers, especially novices, to make important methodological decisions, particularly those necessary to indicate the study's scientific rigour and phenomenological validity. This paper adds to the discussion of phenomenology as a guiding philosophy for nursing research. It aims to guide new researchers on important methodological decisions they need to make to safeguard their study's scientific rigour and phenomenological validity.

  17. An ab initio study of plutonium oxides surfaces

    International Nuclear Information System (INIS)

    Jomard, G.; Bottin, F.; Amadon, B.

    2007-01-01

    By means of first-principles calculations, we have studied the atomic structure as well as the thermodynamic stability of various plutonium dioxide surfaces in function of their environment (in terms of oxygen partial pressure and temperature). All these simulations have been performed with the ABINIT code. It is well known that DFT fails to describe correctly plutonium-based materials since 5f electrons in such systems are strongly correlated. In order to go beyond DFT, we have treated PuO 2 and β-Pu 2 O 3 in a DFT+U framework. We show that the couple of parameters (U,J) that works well for pure Pu is also well designed for describing ground state (GS) properties of these two oxides. The major improvement with respect with DFT is that we are able to predict an insulating GS in agreement with experiments. The presence of a gap in the DOS (Density of States) of plutonium oxides should play a significant role in the predicted surface reactivity. However, performing DFT+U calculations on surfaces of plutonium oxide from scratch was too ambitious. That is why we decided, as a first step, to study the stability of the (100), (110) and (111) surfaces of PuO 2 in a DFT-GGA framework. For each of these orientations, we considered various terminations. These ab initio results have been introduced in a thermodynamic model which allows us to predict the relative stability of the different terminations as a function of temperature and oxygen partial pressure (p O 2 ). We conclude that at room temperature and for p O 2 ∼10 atm., the polar O 2 -(100) termination is favoured. The stabilization of such a polar stoichiometric surface is surprising and should be confirmed by DFT+U calculations before any final conclusion. (authors)

  18. Ab initio thermodynamics for the growth of ultra-thin Cu film on a perfect Mg O(001) surface

    Energy Technology Data Exchange (ETDEWEB)

    Zhukovskii, Yuri F. [Institute for Solid State Physics, University of Latvia, Kengaraga str. 8, Riga LV-1063 (Latvia)]. E-mail: quantzh@latnet.lv; Fuks, David [Materials Engineering Department, Ben-Gurion University of the Negev, POB 653, Beer-Sheva IL-84105 (Israel); Kotomin, Eugene A. [Institute for Solid State Physics, University of Latvia, Kengaraga str. 8, Riga LV-1063 (Latvia); Dorfman, Simon [Department of Physics, Israel Institute of Technology-Technion, Haifa IL-32000 (Israel)

    2005-12-15

    Controlled growth of thin metallic films on oxide substrates is important for numerous micro-and nano electronic applications. Our ab initio study is devoted to the periodic slab simulations for a series of ordered 2a Cu superlattices on the regular Mg O(001) substrate. Submonolayer and monolayer substrate Cu coverages were calculated using the Daft-Gaga method, as implemented into the Crystal-98 code. The results of ab initio calculations have been combined with thermodynamic theory which allows US to predict the growth mode of ultra-thin metal films (spinodal decomposition vs. nucleation-and-growth regime) as a function of the metal coverage and the temperature, and to estimate the metal density in clusters. We show that 3a cluster formation becomes predominant already at low Cu coverages, in agreement with the experiment.

  19. Ab initio thermodynamics for the growth of ultra-thin Cu film on a perfect Mg O(001) surface

    International Nuclear Information System (INIS)

    Zhukovskii, Yuri F.; Fuks, David; Kotomin, Eugene A.; Dorfman, Simon

    2005-01-01

    Controlled growth of thin metallic films on oxide substrates is important for numerous micro-and nano electronic applications. Our ab initio study is devoted to the periodic slab simulations for a series of ordered 2a Cu superlattices on the regular Mg O(001) substrate. Submonolayer and monolayer substrate Cu coverages were calculated using the Daft-Gaga method, as implemented into the Crystal-98 code. The results of ab initio calculations have been combined with thermodynamic theory which allows US to predict the growth mode of ultra-thin metal films (spinodal decomposition vs. nucleation-and-growth regime) as a function of the metal coverage and the temperature, and to estimate the metal density in clusters. We show that 3a cluster formation becomes predominant already at low Cu coverages, in agreement with the experiment

  20. Merleau-Ponty's Phenomenology of Language and General Semantics.

    Science.gov (United States)

    Lapointe, Francois H.

    A survey of Maurice Merleau-Ponty's views on the phenomenology of language yields insight into the basic semiotic nature of language. Merleau-ponty's conceptions stand in opposition to Saussure's linguistic postulations and Korzybski's scientism. That is, if language is studied phenomenologically, the acts of speech and gesture take on greater…

  1. Women, Anger, and Aggression: An Interpretative Phenomenological Analysis

    Science.gov (United States)

    Eatough, Virginia; Smith, Jonathan A.; Shaw, Rachel

    2008-01-01

    This study reports a qualitative phenomenological investigation of anger and anger-related aggression in the context of the lives of individual women. Semistructured interviews with five women are analyzed using interpretative phenomenological analysis. This inductive approach aims to capture the richness and complexity of the lived experience of…

  2. Phenomenological Intentionality meets an Ego-less State | Barnes ...

    African Journals Online (AJOL)

    When using the phenomenological method, one aims to capture the essential structures of lived experiences. It has been my experience that phenomenology does this well, when researching experiences that are lived through our bodily senses and understood with our minds. When trying to capture and describe ...

  3. Difficulties Encountered in the Application of the Phenomenological ...

    African Journals Online (AJOL)

    While it is heartening to see that more researchers in the field of the social sciences are using some version of the phenomenological method, it is also disappointing to see that very often some of the steps employed do not follow phenomenological logic. In this paper, several dissertations are reviewed in order to point out ...

  4. Researching Embodiment in Movement Contexts: A Phenomenological Approach

    Science.gov (United States)

    Standal, Oyvind F.; Engelsrud, Gunn

    2013-01-01

    This article takes a phenomenological approach to understanding embodiment in relation to teaching and learning taking place in movement contexts. Recently a number of studies have pointed to the potential that phenomenology has to understand the meanings and experiences of moving subjects. By presenting two examples of our own work on embodied…

  5. Interpretive and Critical Phenomenological Crime Studies: A Model Design

    Science.gov (United States)

    Miner-Romanoff, Karen

    2012-01-01

    The critical and interpretive phenomenological approach is underutilized in the study of crime. This commentary describes this approach, guided by the question, "Why are interpretive phenomenological methods appropriate for qualitative research in criminology?" Therefore, the purpose of this paper is to describe a model of the interpretive…

  6. Phenomenological structure functions and Gribov-Lipatov relation

    International Nuclear Information System (INIS)

    Choudhary, D.K.; Misra, A.K.

    1987-01-01

    An analysis of the Giribov-Lipatov relation using the phenomenological forms of the structure function F 2 ep is made. The analysis indicate breakdown of the relation at PETRA energies. Plausible reasons of the breakdown of Gribov-Lipatov relation are discussed together with its phenomenological form. 33 refs., 6 figures. (author)

  7. Examining the Lived World: The Place of Phenomenology in ...

    African Journals Online (AJOL)

    This paper aims to explore the validity of phenomenology in the psychiatric setting. The phenomenological method - as a mode of research, a method of engagement between self and other, and a framework for approaching what it means to know - has found a legitimate home in therapeutic practice. Over the last century, ...

  8. An ab initio study of plutonium oxides surfaces; Etude ab initio des surfaces d'oxydes de Pu

    Energy Technology Data Exchange (ETDEWEB)

    Jomard, G.; Bottin, F.; Amadon, B

    2007-07-01

    By means of first-principles calculations, we have studied the atomic structure as well as the thermodynamic stability of various plutonium dioxide surfaces in function of their environment (in terms of oxygen partial pressure and temperature). All these simulations have been performed with the ABINIT code. It is well known that DFT fails to describe correctly plutonium-based materials since 5f electrons in such systems are strongly correlated. In order to go beyond DFT, we have treated PuO{sub 2} and {beta}-Pu{sub 2}O{sub 3} in a DFT+U framework. We show that the couple of parameters (U,J) that works well for pure Pu is also well designed for describing ground state (GS) properties of these two oxides. The major improvement with respect with DFT is that we are able to predict an insulating GS in agreement with experiments. The presence of a gap in the DOS (Density of States) of plutonium oxides should play a significant role in the predicted surface reactivity. However, performing DFT+U calculations on surfaces of plutonium oxide from scratch was too ambitious. That is why we decided, as a first step, to study the stability of the (100), (110) and (111) surfaces of PuO{sub 2} in a DFT-GGA framework. For each of these orientations, we considered various terminations. These ab initio results have been introduced in a thermodynamic model which allows us to predict the relative stability of the different terminations as a function of temperature and oxygen partial pressure (p{sub O{sub 2}}). We conclude that at room temperature and for p{sub O{sub 2}}{approx}10 atm., the polar O{sub 2}-(100) termination is favoured. The stabilization of such a polar stoichiometric surface is surprising and should be confirmed by DFT+U calculations before any final conclusion. (authors)

  9. Δ(54) flavor phenomenology and strings

    Energy Technology Data Exchange (ETDEWEB)

    Carballo-Pérez, Brenda [Instituto de Física, Universidad Nacional Autónoma de México,Apartado Postal 20-364, Ciudad de México 01000 (Mexico); HEBA Ideas S.A. de C.V.,Calculistas 37, Cd. Mx. 09400 (Mexico); Peinado, Eduardo; Ramos-Sánchez, Saúl [Instituto de Física, Universidad Nacional Autónoma de México,Apartado Postal 20-364, Ciudad de México 01000 (Mexico)

    2016-12-23

    Δ(54) can serve as a flavor symmetry in particle physics, but remains almost unexplored. We show that in a classification of semi-realistic ℤ{sub 3}×ℤ{sub 3} heterotic string orbifolds, Δ(54) turns out to be the most natural flavor symmetry, providing additional motivation for its study. We revisit its phenomenological potential from a low-energy perspective and subject to the constraints of string models. We find a model with Δ(54) arising from heterotic orbifolds that leads to the Gatto-Sartori-Tonin relation for quarks and charged-leptons. Additionally, in the neutrino sector, it leads to a normal hierarchy for neutrino masses and a correlation between the reactor and the atmospheric mixing angles, the latter taking values in the second octant and being compatible at three sigmas with experimental data.

  10. Yukawa Bound States and Their LHC Phenomenology

    Directory of Open Access Journals (Sweden)

    Enkhbat Tsedenbaljir

    2013-01-01

    Full Text Available We present the current status on the possible bound states of extra generation quarks. These include phenomenology and search strategy at the LHC. If chiral fourth-generation quarks do exist their strong Yukawa couplings, implied by current experimental lower bound on their masses, may lead to formation of bound states. Due to nearly degenerate 4G masses suggested by Precision Electroweak Test one can employ “heavy isospin” symmetry to classify possible spectrum. Among these states, the color-octet isosinglet vector ω 8 is the easiest to be produced at the LHC. The discovery potential and corresponding decay channels are covered in this paper. With possible light Higgs at ~125 GeV two-Higgs doublet version is briefly discussed.

  11. Intuition in emergency nursing: a phenomenological study.

    Science.gov (United States)

    Lyneham, Joy; Parkinson, Camillus; Denholm, Carey

    2008-04-01

    The evidence of experience of intuitive knowing in the clinical setting has to this point only been informal and anecdotal. Reported experiences thus need to be either validated or refuted so that its place in emergency nursing can be determined. The history, nature and component themes captured within the intuitive practice of emergency nursing are described. This study was informed by the philosophy and method of phenomenology. Participants were 14 experienced emergency nurses. Through their narrative accounts and recall of events their experience of knowing was captured. Through a Van Manen process and a Gadamerian analysis, six themes associated with the ways in which the participants experienced intuition in clinical practice, were identified. This paper reveals the six emerging themes as knowledge, experience, connection, feeling, syncretism and trust.

  12. On the geometric phenomenology of static friction.

    Science.gov (United States)

    Ghosh, Shankar; Merin, A P; Nitsure, Nitin

    2017-09-06

    In this note we introduce a hierarchy of phase spaces for static friction, which give a graphical way to systematically quantify the directional dependence in static friction via subregions of the phase spaces. We experimentally plot these subregions to obtain phenomenological descriptions for static friction in various examples where the macroscopic shape of the object affects the frictional response. The phase spaces have the universal property that for any experiment in which a given object is put on a substrate fashioned from a chosen material with a specified nature of contact, the frictional behaviour can be read off from a uniquely determined classifying map on the control space of the experiment which takes values in the appropriate phase space.

  13. Phenomenological theory of superfluidity and superconductivity

    International Nuclear Information System (INIS)

    Rabinowitz, M.

    1994-01-01

    Quantum condensation is used here as the basis for a phenomenological theory of superfluidity and superconductivity. It leads to remarkably good calculations of the transition temperatures T c of superfluid 3 He and 4 He, as well as a large number of cuprate, heavy fermion, organic, dichalcogenide, and bismuth oxide superconductors. Although this approach may apply least to the long-coherence-length metallics, reasonably good estimates are made for them and chevral superconductors. T c for atomic H is estimated. T c can be calculated as a function of number density or density of states and effective mass of normal carriers; or alternatively with the Fermi energy as the only input parameter. Predictions are made for a total of 26 superconductors and four superfluids. An estimate is also made for coherence lengths

  14. Phenomenological approaches of dissipative heavy ion collisions

    International Nuclear Information System (INIS)

    Ngo, C.

    1983-09-01

    These lectures describe the properties of dissipative heavy ion collisions observed in low bombarding energy heavy ion reactions. These dissipative collisions are of two different types: fusion and deep inelastic reactions. Their main experimental properties are described on selected examples. It is shown how it is possible to give a simple interpretation to the data. A large number of phenomenological models have been developped to understand dissipative heavy ion collisions. The most important are those describing the collision by classical mechanics and friction forces, the diffusion models, and transport theories which merge both preceding approaches. A special emphasis has been done on two phenomena observed in dissipative heavy ion collisions: charge equilibratium for which we can show the existence of quantum fluctuations, and fast fission which appears as an intermediate mechanism between deep inelastic reactions and compound nucleus formation [fr

  15. Palatini actions and quantum gravity phenomenology

    International Nuclear Information System (INIS)

    Olmo, Gonzalo J.

    2011-01-01

    We show that an invariant an universal length scale can be consistently introduced in a generally covariant theory through the gravitational sector using the Palatini approach. The resulting theory is able to capture different aspects of quantum gravity phenomenology in a single framework. In particular, it is found that in this theory field excitations propagating with different energy-densities perceive different background metrics, which is a fundamental characteristic of the DSR and Rainbow Gravity approaches. We illustrate these properties with a particular gravitational model and explicitly show how the soccer ball problem is avoided in this framework. The isotropic and anisotropic cosmologies of this model also avoid the big bang singularity by means of a big bounce

  16. Palatini actions and quantum gravity phenomenology

    Energy Technology Data Exchange (ETDEWEB)

    Olmo, Gonzalo J., E-mail: gonzalo.olmo@csic.es [Departamento de Física Teórica and IFIC, Centro Mixto Universidad de Valencia - CSIC, Facultad de Física, Universidad de Valencia, Burjassot-46100, Valencia (Spain)

    2011-10-01

    We show that an invariant an universal length scale can be consistently introduced in a generally covariant theory through the gravitational sector using the Palatini approach. The resulting theory is able to capture different aspects of quantum gravity phenomenology in a single framework. In particular, it is found that in this theory field excitations propagating with different energy-densities perceive different background metrics, which is a fundamental characteristic of the DSR and Rainbow Gravity approaches. We illustrate these properties with a particular gravitational model and explicitly show how the soccer ball problem is avoided in this framework. The isotropic and anisotropic cosmologies of this model also avoid the big bang singularity by means of a big bounce.

  17. The phenomenology in the environmental aesthetic education

    International Nuclear Information System (INIS)

    Noguera de Echeverri, Ana Patricia

    2000-01-01

    In this paper we present an abstract about our Philosophical Doctor Thesis make on Campinas University (Sao Paulo, Brazil) titled educacion estetico ambiental y fenomenologia: problemas de la educacion estetico ambiental en la modernidad. In this thesis we do a critical thinking about the epistemological model of relation subject -object on modern education, and on the other side, we work in the construction about a aesthetic - environmental education model. We propose here an aesthetization of the education, for conjoint body and world-of-life (lebenswelt) into scenarios and actors of the pedagogical process. Body and world-of-life, are two concepts of Husserl's phenomenology that open the door about the environment' s studies aesthetization and aesthetic' s studies environment, separated on modernity, between the metaphysical subject and physicality objects. Body and world-of-life -symbolic-biotic- are marginal alterities on modernity. This marginality has been a structural lead on the contemporary environmental problems

  18. Phenomenological evidence for two types of paranoia.

    Science.gov (United States)

    Chadwick, P D J; Trower, P; Juusti-Butler, T-M; Maguire, N

    2005-01-01

    Two types of paranoia have been identified, namely persecution (or 'Poor Me') paranoia, and punishment (or 'Bad Me') paranoia. This research tests predicted differences in phenomenology--specifically, in person evaluative beliefs, self-esteem, depression, anxiety, and anger. Fifty-three people with current paranoid beliefs were classified as Poor Me, Bad Me, or neither (classification was reliable). Key dependent variables were measured. All predictions were supported, except the one relating to anger, where the two groups did not differ. The Bad Me group had lower self-esteem, more negative self-evaluative thinking, lower negative evaluations about others, higher depression and anxiety. Importantly, the differences in self-esteem and self-evaluations were not fully accounted for by differences in depression. Data support the presence of two distinct topographies of paranoia. Future research is needed to explore the theory further and examine clinical implications. Copyright 2005 S. Karger AG, Basel

  19. Phenomenological BRDF modeling for engineering applications

    Science.gov (United States)

    Jafolla, James C.; Stokes, Jeffrey A.; Sullivan, Robert J.

    1997-09-01

    The application of analytical light scattering techniques for virtual prototyping the optical performance of paint coatings provides an effective tool for optimizing paint design for specific optical requirements. This paper describes the phenomenological basis for the scattering coatings computer aided design (ScatCad) code. The ScatCad code predicts the bidirectional reflectance distribution function (BRDF) and the hemispherical directional reflectance (HDR) of pigmented paint coatings for the purpose of coating design optimization. The code uses techniques for computing the pigment single scattering phase function, multiple scattering radiative transfer, and rough surface scattering to calculate the BRDF and HDR based on the fundamental optical properties of the pigment(s) and binder, pigment number density and size distribution, and surface roughness of the binder-interface and substrate. This is a significant enhancement to the two- flux, Kubelka-Munk analysis that has traditionally been used in the coatings industry. Example calculations and comparison with measurements are also presented.

  20. General phenomenology of underground nuclear explosions

    International Nuclear Information System (INIS)

    Derlich, S.; Supiot, F.

    1969-01-01

    An essentially qualitatively description is given of the phenomena related to underground nuclear explosions (explosion of a single unit, of several units in line, and simultaneous explosions). In the first chapter are described the phenomena which are common to contained explosions and to explosions forming craters (formation and propagation of a shock-wave causing the vaporization, the fusion and the fracturing of the medium). The second chapter describes the phenomena related to contained explosions (formation of a cavity with a chimney). The third chapter is devoted to the phenomenology of test explosions which form a crater; it describes in particular the mechanism of formation and the different types of craters as a function of the depth of the explosion and of the nature of the ground. The aerial phenomena connected with explosions which form a crater: shock wave in the air and focussing at a large distance, and dust clouds, are also dealt with. (authors) [fr

  1. Phenomenology of induced electroweak symmetry breaking

    International Nuclear Information System (INIS)

    Chang, Spencer; Galloway, Jamison; Luty, Markus A.; Salvioni, Ennio; Tsai, Yuhsin

    2015-01-01

    We study the phenomenology of models of electroweak symmetry breaking where the Higgs potential is destabilized by a tadpole arising from the coupling to an “auxiliary” Higgs sector. The auxiliary Higgs sector can be either perturbative or strongly coupled, similar to technicolor models. Since electroweak symmetry breaking is driven by a tadpole, the cubic and quartic Higgs couplings can naturally be significantly smaller than their values in the standard model. The theoretical motivation for these models is that they can explain the 125 GeV Higgs mass in supersymmetry without fine-tuning. The auxiliary Higgs sector contains additional Higgs states that cannot decouple from standard model particles, so these models predict a rich phenomenology of Higgs physics beyond the standard model. In this paper we analyze a large number of direct and indirect constraints on these models. We present the current constraints after the 8 TeV run of the LHC, and give projections for the sensitivity of the upcoming 14 TeV run. We find that the strongest constraints come from the direct searches A 0 →Zh, A 0 →tt-bar, with weaker constraints from Higgs coupling fits. For strongly-coupled models, additional constraints come from ρ + →WZ where ρ + is a vector resonance. Our overall conclusion is that a significant parameter space for such models is currently open, allowing values of the Higgs cubic coupling down to 0.4 times the standard model value for weakly coupled models and vanishing cubic coupling for strongly coupled models. The upcoming 14 TeV run of the LHC will stringently test this scenario and we identify several new searches with discovery potential for this class of models.

  2. Phenomenology and qualitative research: combining the transcendetal orientation of phenomenology with the diversities of lived experience

    DEFF Research Database (Denmark)

    Ravn, Susanne

    research, researchers involve in describing lived bodies and lived experiences to further explore and understand the diversities of our embodied practices and experiences. The aim of this paper is to present and discus some of the methodological challenges of combining phenomenology and qualitative...... methodologies. I will specifically focus on discussing how the transcendental orientation of phenomenological descriptions has the potential to work through difference by approaching lived bodies according to their lived situation. The discussion will fall in three parts focusing on: a) how the research design...... in the practices; c) how the researcher can handle and ‘go beyond’ the subjective and situated descriptions in analyses when aiming at accounting for the structure of subjective experiences. In descriptions and discussions I draw on my current research of movement practices related to different kinds and genre...

  3. Ab initio study on the dynamics of furfural at the liquid-solid interfaces

    Science.gov (United States)

    Dang, Hongli; Xue, Wenhua; Shields, Darwin; Liu, Yingdi; Jentoft, Friederike; Resasco, Daniel; Wang, Sanwu

    2013-03-01

    Catalytic biomass conversion sometimes occurs at the liquid-solid interfaces. We report ab initio molecular dynamics simulations at finite temperatures for the catalytic reactions involving furfural at the water-Pd and water-Cu interfaces. We found that, during the dynamic process, the furan ring of furfural prefers to be parallel to the Pd surface and the aldehyde group tends to be away from the Pd surface. On the other hand, at the water-Cu(111) interface, furfural prefers to be tilted to the Cu surface while the aldehyde group is bonded to the surface. In both cases, interaction of liquid water and furfural is identified. The difference of dynamic process of furfural at the two interfaces suggests different catalytic reaction mechanisms for the conversion of furfural, consistent with the experimental investigations. Supported by DOE (DE-SC0004600). Simulations and calculations were performed on XSED's and NERSC's supercomputers

  4. Structural properties of iron nitride on Cu(100): An ab-initio molecular dynamics study

    KAUST Repository

    Heryadi, Dodi

    2011-01-01

    Due to their potential applications in magnetic storage devices, iron nitrides have been a subject of numerous experimental and theoretical investigations. Thin films of iron nitride have been successfully grown on different substrates. To study the structural properties of a single monolayer film of FeN we have performed an ab-initio molecular dynamics simulation of its formation on a Cu(100) substrate. The iron nitride layer formed in our simulation shows a p4gm(2x2) reconstructed surface, in agreement with experimental results. In addition to its structural properties, we are also able to determine the magnetization of this thin film. Our results show that one monolayer of iron nitride on Cu(100) is ferromagnetic with a magnetic moment of 1.67 μ B. © 2011 Materials Research Society.

  5. Water-mediated tautomerization of cytosine to the rare imino form: An ab initio dynamics study

    Energy Technology Data Exchange (ETDEWEB)

    Fogarasi, Geza [Institute of Chemistry, Eotvos University, H-1518 Budapest, Pf. 32. (Hungary)], E-mail: fg@chem.elte.hu

    2008-06-16

    Tautomerism in nucleotide bases is one of the possible mechanisms of mutation of DNA. In spite of numerous studies on the structure and energy of cytosine tautomers, little information is available on the process of proton transfer itself. We present here Born-Oppenheimer dynamics calculations, with the potential surface obtained 'on the fly' from ab initio quantum chemistry (QC) and the atoms moving classically. In search for water-mediated tautomerization the monohydrated complex was studied, running about 300 trajectories each of 3000-5000 points of 1 fs steps. One single trajectory has been found to lead to tautomerization. Although the QC method used in the simulations was inevitably modest (B3LYP/3-21G), higher-level test calculations along the same trajectory suggest that the simulation grasped the basic mechanism of proton transfer: a concerted, synchronous process characterized by strong coupling between the motions of the two participating hydrogen atoms.

  6. Ab initio molecular dynamics study of pressure-induced phase transition in ZnS

    International Nuclear Information System (INIS)

    Martinez, Israel; Durandurdu, Murat

    2006-01-01

    The pressure-induced phase transition in zinc sulfide is studied using a constant-pressure ab initio technique. The reversible phase transition from the zinc-blende structure to a rock-salt structure is successfully reproduced through the simulations. The transformation mechanism at the atomistic level is characterized and found to be due to a monoclinic modification of the simulation cell, similar to that obtained in SiC. This observation supports the universal transition state of high-pressure zinc-blende to rock-salt transition in semiconductor compounds. We also study the role of stress deviations on the transformation mechanism and find that the system follows the same transition pathway under nonhydrostatic compressions as well

  7. Critical appraisal of rigour in interpretive phenomenological nursing research.

    Science.gov (United States)

    de Witt, Lorna; Ploeg, Jenny

    2006-07-01

    This paper reports a critical review of published nursing research for expressions of rigour in interpretive phenomenology, and a new framework of rigour specific to this methodology is proposed. The rigour of interpretive phenomenology is an important nursing research methods issue that has direct implications for the legitimacy of nursing science. The use of a generic set of qualitative criteria of rigour for interpretive phenomenological studies is problematic because it is philosophically inconsistent with the methodology and creates obstacles to full expression of rigour in such studies. A critical review was conducted of the published theoretical interpretive phenomenological nursing literature from 1994 to 2004 and the expressions of rigour in this literature identified. We used three sources to inform the derivation of a proposed framework of expressions of rigour for interpretive phenomenology: the phenomenological scholar van Manen, the theoretical interpretive phenomenological nursing literature, and Madison's criteria of rigour for hermeneutic phenomenology. The nursing literature reveals a broad range of criteria for judging the rigour of interpretive phenomenological research. The proposed framework for evaluating rigour in this kind of research contains the following five expressions: balanced integration, openness, concreteness, resonance, and actualization. Balanced integration refers to the intertwining of philosophical concepts in the study methods and findings and a balance between the voices of study participants and the philosophical explanation. Openness is related to a systematic, explicit process of accounting for the multiple decisions made throughout the study process. Concreteness relates to usefulness for practice of study findings. Resonance encompasses the experiential or felt effect of reading study findings upon the reader. Finally, actualization refers to the future realization of the resonance of study findings. Adoption of this

  8. Use of ab initio quantum chemical methods in battery technology

    Energy Technology Data Exchange (ETDEWEB)

    Deiss, E [Paul Scherrer Inst. (PSI), Villigen (Switzerland)

    1997-06-01

    Ab initio quantum chemistry can nowadays predict physical and chemical properties of molecules and solids. An attempt should be made to use this tool more widely for predicting technologically favourable materials. To demonstrate the use of ab initio quantum chemistry in battery technology, the theoretical energy density (energy per volume of active electrode material) and specific energy (energy per mass of active electrode material) of a rechargeable lithium-ion battery consisting of a graphite electrode and a nickel oxide electrode has been calculated with this method. (author) 1 fig., 1 tab., 7 refs.

  9. Multiscale Quantum Mechanics/Molecular Mechanics Simulations with Neural Networks.

    Science.gov (United States)

    Shen, Lin; Wu, Jingheng; Yang, Weitao

    2016-10-11

    Molecular dynamics simulation with multiscale quantum mechanics/molecular mechanics (QM/MM) methods is a very powerful tool for understanding the mechanism of chemical and biological processes in solution or enzymes. However, its computational cost can be too high for many biochemical systems because of the large number of ab initio QM calculations. Semiempirical QM/MM simulations have much higher efficiency. Its accuracy can be improved with a correction to reach the ab initio QM/MM level. The computational cost on the ab initio calculation for the correction determines the efficiency. In this paper we developed a neural network method for QM/MM calculation as an extension of the neural-network representation reported by Behler and Parrinello. With this approach, the potential energy of any configuration along the reaction path for a given QM/MM system can be predicted at the ab initio QM/MM level based on the semiempirical QM/MM simulations. We further applied this method to three reactions in water to calculate the free energy changes. The free-energy profile obtained from the semiempirical QM/MM simulation is corrected to the ab initio QM/MM level with the potential energies predicted with the constructed neural network. The results are in excellent accordance with the reference data that are obtained from the ab initio QM/MM molecular dynamics simulation or corrected with direct ab initio QM/MM potential energies. Compared with the correction using direct ab initio QM/MM potential energies, our method shows a speed-up of 1 or 2 orders of magnitude. It demonstrates that the neural network method combined with the semiempirical QM/MM calculation can be an efficient and reliable strategy for chemical reaction simulations.

  10. First principles simulations

    International Nuclear Information System (INIS)

    Palummo, M.; Reining, L.; Ballone, P.

    1993-01-01

    In this paper we outline the major features of the ''ab-initio'' simulation scheme of Car and Parrinello, focusing on the physical ideas and computational details at the basis of its efficiency and success. We briefly review the main applications of the method. We discuss the limitations of the standard scheme, as well as recent developments proposed in order to extend the reach of the method. Moreover, we consider more in detail two specific subjects. First, we describe a simple improvement (Gradient Corrections) on the basic approximation of the ''ab-initio'' simulation, i.e. the Local Density Approximation. These corrections can be easily and efficiently included in the Car-Parrinello code, bringing computed structural and cohesive properties significantly closer to their experimental values. Finally, we discuss the choice of the pseudopotential, with special attention to the possibilities and limitations of the last generation of soft pseudopotentials. (orig.)

  11. Feasible and realiable ab initio atomistic modeling for nuclear waste management

    Energy Technology Data Exchange (ETDEWEB)

    Beridze, George

    2016-07-01

    , successful modeling of the important, from the long-term stability point of view, thermochemical and thermodynamical properties of the prospective nuclear waste forms, such as monazite- and pyrochlore-type ceramics. These include the heat capacities, the excess enthalpies of mixing or thermochemical parameters of phase transitions, to name but a few. The performed here benchmarking and application studies give a solid basis and paths for the quest to find and design computationally feasible ab initio computational methods, which would allow for reliable and meaningful simulations of materials relevant for nuclear waste management.

  12. Feasible and realiable ab initio atomistic modeling for nuclear waste management

    International Nuclear Information System (INIS)

    Beridze, George

    2016-01-01

    , successful modeling of the important, from the long-term stability point of view, thermochemical and thermodynamical properties of the prospective nuclear waste forms, such as monazite- and pyrochlore-type ceramics. These include the heat capacities, the excess enthalpies of mixing or thermochemical parameters of phase transitions, to name but a few. The performed here benchmarking and application studies give a solid basis and paths for the quest to find and design computationally feasible ab initio computational methods, which would allow for reliable and meaningful simulations of materials relevant for nuclear waste management.

  13. In-medium no-core shell model for ab initio nuclear structure calculations

    International Nuclear Information System (INIS)

    Gebrerufael, Eskendr

    2017-01-01

    In this work, we merge two successful ab initio nuclear-structure methods, the no-core shell model (NCSM) and the multi-reference in-medium similarity renormalization group (IM-SRG), to define a novel many-body approach for the comprehensive description of ground and excited states of closed- and open-shell medium-mass nuclei. Building on the key advantages of the two methods - the decoupling of excitations at the many-body level in the IM-SRG, and the exact diagonalization in the NCSM applicable up to medium-light nuclei - their combination enables fully converged no-core calculations for an unprecedented range of nuclei and observables at moderate computational cost. The efficiency and rapid model-space convergence of the new approach make it ideally suited for ab initio studies of ground and low-lying excited states of nuclei up to the medium-mass regime. Interactions constructed within the framework of chiral effective field theory provide an excellent opportunity to describe properties of nuclei from first principles, i.e., rooted in quantum chromodynamics, they overcome the lack of predictive power of phenomenological potentials. The hard core of these interactions causes strong short-range correlations, which we soften by using the similarity-renormalization-group transformation that accelerates the model-space convergence of many-body calculations. Three-nucleon effects, which are mandatory for the correct description of bulk properties of nuclei, are included in our calculations by using the normal-ordered two-body approximation, which has been shown to be sufficient to capture the main effects of the three-nucleon interaction. Using these interactions, we analyze energies of ground and excited states in the carbon and oxygen isotopic chains, where conventional NCSM calculations are still feasible and provide an important benchmark. Furthermore, we study the Hoyle state in 12 C - a three-alpha cluster state that cannot be converged in standard NCSM

  14. Experimental and ab initio investigations on textured Li–Mn–O spinel thin film cathodes

    Energy Technology Data Exchange (ETDEWEB)

    Fischer, J., E-mail: Julian.Fischer@kit.edu [Karlsruhe Institute of Technology (KIT), Institute for Applied Materials (IAM), Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen (Germany); Music, D. [RWTH Aachen University, Materials Chemistry, Kopernikusstrasse 10, 52074 Aachen (Germany); Bergfeldt, T.; Ziebert, C.; Ulrich, S.; Seifert, H.J. [Karlsruhe Institute of Technology (KIT), Institute for Applied Materials (IAM), Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen (Germany)

    2014-12-01

    This paper describes the tailored preparation of nearly identical lithium–manganese–oxide thin film cathodes with different global grain orientations. The thin films were synthesized by rf magnetron sputtering from a LiMn{sub 2}O{sub 4}-target in a pure argon plasma. Under appropriate processing conditions, thin films with a cubic spinel structure and a nearly similar density and surface topography but different grain orientation, i.e. (111)- and (440)-textured films, were achieved. The chemical composition was determined by inductively coupled plasma optical emission spectroscopy and carrier gas hot extraction. The constitution- and microstructure were evaluated by X-ray diffraction and Raman spectroscopy. The surface morphology and roughness were investigated by scanning electron and atomic force microscopy. The differently textured films represent an ideal model system for studying potential effects of grain orientation on the lithium ion diffusion and electrochemical behavior in LiMn{sub 2}O{sub 4}-based thin films. They are nearly identical in their chemical composition, atomic bonding behavior, surface-roughness, morphology and thickness. Our initial ab initio molecular dynamics data indicate that Li ion transport is faster in (111)-textured structure than in (440)-textured one. - Highlights: • Thin film model system of differently textured cubic Li–Mn–O spinels. • Investigation of the Li–Mn–O thin film mass density by X-ray reflectivity. • Ab initio molecular dynamics simulation on Li ion diffusion in LiMn{sub 2}O{sub 4}.

  15. Ab initio protein structure assembly using continuous structure fragments and optimized knowledge-based force field.

    Science.gov (United States)

    Xu, Dong; Zhang, Yang

    2012-07-01

    Ab initio protein folding is one of the major unsolved problems in computational biology owing to the difficulties in force field design and conformational search. We developed a novel program, QUARK, for template-free protein structure prediction. Query sequences are first broken into fragments of 1-20 residues where multiple fragment structures are retrieved at each position from unrelated experimental structures. Full-length structure models are then assembled from fragments using replica-exchange Monte Carlo simulations, which are guided by a composite knowledge-based force field. A number of novel energy terms and Monte Carlo movements are introduced and the particular contributions to enhancing the efficiency of both force field and search engine are analyzed in detail. QUARK prediction procedure is depicted and tested on the structure modeling of 145 nonhomologous proteins. Although no global templates are used and all fragments from experimental structures with template modeling score >0.5 are excluded, QUARK can successfully construct 3D models of correct folds in one-third cases of short proteins up to 100 residues. In the ninth community-wide Critical Assessment of protein Structure Prediction experiment, QUARK server outperformed the second and third best servers by 18 and 47% based on the cumulative Z-score of global distance test-total scores in the FM category. Although ab initio protein folding remains a significant challenge, these data demonstrate new progress toward the solution of the most important problem in the field. Copyright © 2012 Wiley Periodicals, Inc.

  16. Experimental and ab initio investigations on textured Li–Mn–O spinel thin film cathodes

    International Nuclear Information System (INIS)

    Fischer, J.; Music, D.; Bergfeldt, T.; Ziebert, C.; Ulrich, S.; Seifert, H.J.

    2014-01-01

    This paper describes the tailored preparation of nearly identical lithium–manganese–oxide thin film cathodes with different global grain orientations. The thin films were synthesized by rf magnetron sputtering from a LiMn 2 O 4 -target in a pure argon plasma. Under appropriate processing conditions, thin films with a cubic spinel structure and a nearly similar density and surface topography but different grain orientation, i.e. (111)- and (440)-textured films, were achieved. The chemical composition was determined by inductively coupled plasma optical emission spectroscopy and carrier gas hot extraction. The constitution- and microstructure were evaluated by X-ray diffraction and Raman spectroscopy. The surface morphology and roughness were investigated by scanning electron and atomic force microscopy. The differently textured films represent an ideal model system for studying potential effects of grain orientation on the lithium ion diffusion and electrochemical behavior in LiMn 2 O 4 -based thin films. They are nearly identical in their chemical composition, atomic bonding behavior, surface-roughness, morphology and thickness. Our initial ab initio molecular dynamics data indicate that Li ion transport is faster in (111)-textured structure than in (440)-textured one. - Highlights: • Thin film model system of differently textured cubic Li–Mn–O spinels. • Investigation of the Li–Mn–O thin film mass density by X-ray reflectivity. • Ab initio molecular dynamics simulation on Li ion diffusion in LiMn 2 O 4

  17. Ab initio modeling of plasticity in HCP metals: pure zirconium and titanium and effect of oxygen

    International Nuclear Information System (INIS)

    Chaari, Nermine

    2015-01-01

    We performed atomistic simulations to determine screw dislocations properties in pure zirconium and titanium and to explain the hardening effect attributed to oxygen alloying in both hexagonal close-packed transition metals. We used two energetic models: ab initio calculations based on the density functional theory and calculations with an empirical potential. The complete energetic profile of the screw dislocation when gliding in the different slip planes is obtained in pure Zr. Our calculations reveal the existence of a metastable configuration of the screw dislocation partially spread in the first order pyramidal plane. This configuration is responsible for the cross slip of screw dislocations from prismatic planes, the easiest glide planes, to pyramidal or basal planes. This energy profile is affected by oxygen addition. Ab initio calculations reveal two main effects: oxygen enhances pyramidal cross slip by modifying the dislocation core structure, and pins the dislocation in its metastable sessile configuration. The same modeling approach is applied to titanium. In pure Ti, the same configurations of the screw dislocation in Zr are obtained, but with different energy levels. This leads to a different gliding mechanism. The same way as in Zr, oxygen enhances pyramidal glide in Ti by modifying the dislocation core structure. Besides, oxygen atom lowers the energy of the metastable configuration but not enough to pin the dislocation in this sessile configuration. (author) [fr

  18. A phenomenological memristor model for synaptic memory and learning behaviors

    Institute of Scientific and Technical Information of China (English)

    Nan Shao; Sheng-Bing Zhang; Shu-Yuan Shao

    2017-01-01

    Properties that are similar to the memory and learning functions in biological systems have been observed and reported in the experimental studies of memristors fabricated by different materials.These properties include the forgetting effect,the transition from short-term memory (STM) to long-term memory (LTM),learning-experience behavior,etc.The mathematical model of this kind of memristor would be very important for its theoretical analysis and application design.In our analysis of the existing memristor model with these properties,we find that some behaviors of the model are inconsistent with the reported experimental observations.A phenomenological memristor model is proposed for this kind of memristor.The model design is based on the forgetting effect and STM-to-LTM transition since these behaviors are two typical properties of these memristors.Further analyses of this model show that this model can also be used directly or modified to describe other experimentally observed behaviors.Simulations show that the proposed model can give a better description of the reported memory and learning behaviors of this kind of memristor than the existing model.

  19. Moving target feature phenomenology data collection at China Lake

    Science.gov (United States)

    Gross, David C.; Hill, Jeff; Schmitz, James L.

    2002-08-01

    This paper describes the DARPA Moving Target Feature Phenomenology (MTFP) data collection conducted at the China Lake Naval Weapons Center's Junction Ranch in July 2001. The collection featured both X-band and Ku-band radars positioned on top of Junction Ranch's Parrot Peak. The test included seven targets used in eleven configurations with vehicle motion consisting of circular, straight-line, and 90-degree turning motion. Data was collected at 10-degree and 17-degree depression angles. Key parameters in the collection were polarization, vehicle speed, and road roughness. The collection also included a canonical target positioned at Junction Ranch's tilt-deck turntable. The canonical target included rotating wheels (military truck tire and civilian pick-up truck tire) and a flat plate with variable positioned corner reflectors. The canonical target was also used to simulate a rotating antenna and a vibrating plate. The target vehicles were instrumented with ARDS pods for differential GPS and roll, pitch and yaw measurements. Target motion was also documented using a video camera slaved to the X-band radar antenna and by a video camera operated near the target site.

  20. Collider phenomenology of technihadrons in the technicolor straw man model

    International Nuclear Information System (INIS)

    Lane, Kenneth; Mrenna, Stephen

    2003-01-01

    We discuss the phenomenology of the lightest SU(3) C singlet and nonsinglet technihadrons in the straw man model of low-scale technicolor (TCSM). The technihadrons are assumed to be those arising in top-color-assisted technicolor models in which top-color is broken by technifermion condensates. We improve upon the description of the color-singlet sector presented in our earlier paper introducing the TCSM [K. Lane, Phys. Rev. D 60, 075007 (1999)]. These improvements are most important for subprocess energies well below the masses of the ρ T and ω T vector technihadrons and, therefore, apply especially to e + e - colliders such as CERN LEP and a low-energy linear collider. In the color-octet sector, we consider mixing of the gluon, the coloron V 8 from top-color breaking, and four isosinglet color-octet technirho mesons ρ T8 . We assume, as expected in walking technicolor, that these ρ T8 decay into q-barq, gg, and gπ T final states, but not into π T π T , where π T is a technipion. All the TCSM production and decay processes discussed here are included in the event generator PYTHIA. We present several simulations appropriate for the Fermilab Tevatron collider, and suggest benchmark model lines for further experimental investigation

  1. New results in light-front phenomenology

    International Nuclear Information System (INIS)

    Brodsky, S.J.

    2005-01-01

    The light-front quantization of gauge theories in light-cone gauge provides a frame-independent wavefunction representation of relativistic bound states, simple forms for current matrix elements, explicit unitarity, and a trivial vacuum. In this talk I review the theoretical methods and constraints which can be used to determine these central elements of QCD phenomenology. The freedom to choose the light-like quantization four-vector provides an explicitly covariant formulation of light-front quantization and can be used to determine the analytic structure of light-front wave functions and define a kinematical definition of angular momentum. The AdS/CFT correspondence of large N c supergravity theory in higher-dimensional anti-de Sitter space with supersymmetric QCD in four-dimensional space-time has interesting implications for hadron phenomenology in the conformal limit, including an all-orders demonstration of counting rules for exclusive processes. String/gauge duality also predicts the QCD power-law behavior of light-front Fock-state hadronic wavefunctions with arbitrary orbital angular momentum at high momentum transfer. The form of these near-conformal wavefunctions can be used as an initial ansatz for a variational treatment of the light-front QCD Hamiltonian. The light-front Fock-state wavefunctions encode the bound state properties of hadrons in terms of their quark and gluon degrees of freedom at the amplitude level. The nonperturbative Fock-state wavefunctions contain intrinsic gluons, and sea quarks at any scale Q with asymmetries such as s(x) ≠ s-bar(x), u-bar(x) ≠ d-bar(x). Intrinsic charm and bottom quarks appear at large x in the light-front wavefunctions since this minimizes the invariant mass and off-shellness of the higher Fock state. In the case of nuclei, the Fock state expansion contains 'hidden color' states which cannot be classified in terms of of nucleonic degrees of freedom. I also briefly review recent analyses which show that some

  2. AB INITIO calculations of magneto-optical effects

    Czech Academy of Sciences Publication Activity Database

    Kuneš, Jan; Oppeneer, P. M.

    2002-01-01

    Roč. 2, - (2002), s. 141-146 ISSN 1346-7948 R&D Projects: GA AV ČR IAA1010214 Institutional research plan: CEZ:AV0Z1010914 Keywords : electronic structure * ab initio calculation * polar magneto-optical Kerr effect * transitiom metal * uranium intermetallics * CrO 2 Subject RIV: BM - Solid Matter Physics ; Magnetism

  3. Early stage precipitation in aluminum alloys : An ab initio study

    NARCIS (Netherlands)

    Zhang, X.

    2017-01-01

    Multiscale computational materials science has reached a stage where many complicated phenomena or properties that are of great importance to manufacturing can be predicted or explained. The word “ab initio study” becomes commonplace as the development of density functional theory has enabled the

  4. Cyanogen Azide. Ionization Potentials and Ab Initio SCF MO Calculation

    DEFF Research Database (Denmark)

    Bak, Börge; Jansen, Peter; Stafast, Herbert

    1975-01-01

    The Ne(I) and He(I) photoelectron(PE) spectra of cyanogen azide, NCN3, have been recorded at high resolution. Their interpretation is achieved by comparison with the PE spectrum of HN3 and an ab initio LCGO SCF MO calculation. Deviations from Koopmans' theorem of quite different magnitudes...

  5. Ab initio study of alanine polypeptide chain twisting

    DEFF Research Database (Denmark)

    Solov'yov, Ilia; Yakubovich, Alexander V.; Solov'yov, Andrey V.

    2006-01-01

    chains. These particular degrees of freedom are essential for the characterization of the proteins folding process. Calculations have been carried out within the ab initio theoretical framework based on the density functional theory and accounting for all the electrons in the system. We have determined...

  6. Young Modulus of Crystalline Polyethylene from ab Initio Molecular Dynamics

    NARCIS (Netherlands)

    Hageman, J.C.L.; Meier, Robert J.; Heinemann, M.; Groot, R.A. de

    1997-01-01

    The Young modulus for crystalline polyethylene is calculated using ab initio molecular dynamics based on density functional theory in the local density approximation (DFT-LDA). This modulus, which can be seen as the ultimate value for the Young modulus of polyethylene fibers, is found to be 334 GPa.

  7. Ab initio electronic properties of dual phosphorus monolayers in silicon

    DEFF Research Database (Denmark)

    Drumm, Daniel W.; Per, Manolo C.; Budi, Akin

    2014-01-01

    In the midst of the epitaxial circuitry revolution in silicon technology, we look ahead to the next paradigm shift: effective use of the third dimension - in particular, its combination with epitaxial technology. We perform ab initio calculations of atomically thin epitaxial bilayers in silicon...

  8. Quantifying transition voltage spectroscopy of molecular junctions: Ab initio calculations

    DEFF Research Database (Denmark)

    Chen, Jingzhe; Markussen, Troels; Thygesen, Kristian Sommer

    2010-01-01

    Transition voltage spectroscopy (TVS) has recently been introduced as a spectroscopic tool for molecular junctions where it offers the possibility to probe molecular level energies at relatively low bias voltages. In this work we perform extensive ab initio calculations of the nonlinear current...

  9. Ab initio and kinetic modeling studies of formic acid oxidation

    DEFF Research Database (Denmark)

    Marshall, Paul; Glarborg, Peter

    2015-01-01

    A detailed chemical kinetic model for oxidation of formic acid (HOCHO) in flames has been developed, based on theoretical work and data from literature. Ab initio calculations were used to obtain rate coefficients for reactions of HOCHO with H, O, and HO2. Modeling predictions with the mechanism...

  10. Ab initio calculations and modelling of atomic cluster structure

    DEFF Research Database (Denmark)

    Solov'yov, Ilia; Lyalin, Andrey G.; Solov'yov, Andrey V.

    2004-01-01

    The optimized structure and electronic properties of small sodium and magnesium clusters have been investigated using it ab initio theoretical methods based on density-functional theory and post-Hartree-Fock many-body perturbation theory accounting for all electrons in the system. A new theoretical...

  11. Ab initio calculations of mechanical properties: Methods and applications

    Czech Academy of Sciences Publication Activity Database

    Pokluda, J.; Černý, Miroslav; Šob, Mojmír; Umeno, Y.

    2015-01-01

    Roč. 73, AUG (2015), s. 127-158 ISSN 0079-6425 R&D Projects: GA ČR(CZ) GAP108/12/0311 Institutional support: RVO:68081723 Keywords : Ab initio methods * Elastic moduli * Intrinsic hardness * Stability analysis * Theoretical strength * Intrinsic brittleness/ductility Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 31.083, year: 2015

  12. The Properties of Some Simple Covalent Hydrides: An Ab Initio ...

    African Journals Online (AJOL)

    Some properties of the monomeric binary hydrides of the elements of the first two rows of the periodic table have been determined using ab initio molecular orbital theory. The properties in question are the energetic, structural, electronic, topological and vibrational characteristics. In general, a gradual convergence towards ...

  13. Hydrogen Bond Dynamics in Aqueous Solutions: Ab initio Molecular ...

    Indian Academy of Sciences (India)

    Rate equation for the decay of CHB(t) · Definition of Hydrogen Bonds · Results of Molecular Dynamics · Dynamics of anion-water and water-water hydrogen bonds · Structural relaxation of anion-water & water-water H-bonds · Ab initio Molecular Dynamics : · Slide 14 · Dynamics of hydrogen bonds : CPMD results · Slide 16.

  14. The cruel and unusual phenomenology of solitary confinement.

    Science.gov (United States)

    Gallagher, Shaun

    2014-01-01

    What happens when subjects are deprived of intersubjective contact? This paper looks closely at the phenomenology and psychology of one example of that deprivation: solitary confinement. It also puts the phenomenology and psychology of solitary confinement to use in the legal context. Not only is there no consensus on whether solitary confinement is a "cruel and unusual punishment," there is no consensus on the definition of the term "cruel" in the use of that legal phrase. I argue that we can find a moral consensus on the meaning of "cruelty" by looking specifically at the phenomenology and psychology of solitary confinement.

  15. The cruel and unusual phenomenology of solitary confinement

    Directory of Open Access Journals (Sweden)

    Shaun eGallagher

    2014-06-01

    Full Text Available What happens when subjects are deprived of intersubjective contact? This paper looks closely at the phenomenology and psychology of one example of that deprivation: solitary confinement. It also puts the phenomenology and psychology of solitary confinement to use in the legal context. Not only is there no consensus on whether solitary confinement is a cruel and unusual punishment, there is no consensus on the definition of the term ‘cruel’ in the use of that legal phrase. I argue that we can find a moral consensus on the meaning of ‘cruelty’ by looking specifically at the phenomenology and psychology of solitary confinement.

  16. Phenomenology tools on cloud infrastructures using OpenStack

    Energy Technology Data Exchange (ETDEWEB)

    Campos, I.; Fernandez-del-Castillo, E.; Heinemeyer, S.; Lopez-Garcia, A. [Instituto de Fisica de Cantabria (CSIC-UC), Santander (Spain); Pahlen, F. [Instituto de Fisica de Cantabria (CSIC-UC), Santander (Spain); University of Zaragoza, Instituto de Biocomputacion y Fisica de Sistemas Complejos - BIFI, Zaragoza (Spain); Borges, G. [Laboratorio de Instrumentacao e Fisica Experimental de Particulas - LIP, Lisbon (Portugal)

    2013-04-15

    We present a new environment for computations in particle physics phenomenology employing recent developments in cloud computing. On this environment users can create and manage ''virtual'' machines on which the phenomenology codes/tools can be deployed easily in an automated way. We analyze the performance of this environment based on ''virtual'' machines versus the utilization of physical hardware. In this way we provide a qualitative result for the influence of the host operating system on the performance of a representative set of applications for phenomenology calculations. (orig.)

  17. Phenomenology tools on cloud infrastructures using OpenStack

    International Nuclear Information System (INIS)

    Campos, I.; Fernandez-del-Castillo, E.; Heinemeyer, S.; Lopez-Garcia, A.; Pahlen, F.; Borges, G.

    2013-01-01

    We present a new environment for computations in particle physics phenomenology employing recent developments in cloud computing. On this environment users can create and manage ''virtual'' machines on which the phenomenology codes/tools can be deployed easily in an automated way. We analyze the performance of this environment based on ''virtual'' machines versus the utilization of physical hardware. In this way we provide a qualitative result for the influence of the host operating system on the performance of a representative set of applications for phenomenology calculations. (orig.)

  18. Phenomenology tools on cloud infrastructures using OpenStack

    Science.gov (United States)

    Campos, I.; Fernández-del-Castillo, E.; Heinemeyer, S.; Lopez-Garcia, A.; Pahlen, F.; Borges, G.

    2013-04-01

    We present a new environment for computations in particle physics phenomenology employing recent developments in cloud computing. On this environment users can create and manage "virtual" machines on which the phenomenology codes/tools can be deployed easily in an automated way. We analyze the performance of this environment based on "virtual" machines versus the utilization of physical hardware. In this way we provide a qualitative result for the influence of the host operating system on the performance of a representative set of applications for phenomenology calculations.

  19. Sarnet lecture notes on nuclear reactor severe accident phenomenology

    International Nuclear Information System (INIS)

    Trambauer, K.; Adroguer, B.; Fichot, F.; Muller, C.; Meyer, L.; Breitung, W.; Magallon, D.; Journeau, C.; Alsmeyer, H.; Housiadas, C.; Clement, B.; Ang, M.L.; Chaumont, B.; Ivanov, I.; Marguet, S.; Van Dorsselaere, J.P.; Fleurot, J.; Giordano, P.; Cranga, M.

    2008-01-01

    The 'Severe Accident Phenomenology Short Course' is part of the Excellence Spreading activities of the European Severe Accident Research NETwork of Excellence SARNET (project of the EURATOM 6. Framework programme). It was held at Cadarache, 9-13 January 2006. The course was divided in 14 lectures covering all aspects of severe accident phenomena that occur during a scenario. It also included lectures on PSA-2, Safety Assessment and design measures in new LWR plants for severe accident mitigation (SAM). This book presents the lecture notes of the Severe Accident Phenomenology Short Course and condenses the essential knowledge on severe accident phenomenology in 2008. (authors)

  20. A Phenomenological Heat Transfer Model of SI Engines – Application to the Simulation of a Full-Hybrid Vehicle Un modèle phénoménologique de transfert thermique au sein de moteurs à allumage commandé — Application à la simulation d’un véhicule full-hybride

    Directory of Open Access Journals (Sweden)

    Dubouil R.

    2013-02-01

    Full Text Available A hybrid thermal-electric vehicle allows some significant fuel economy due to its peculiar use of the Internal Combustion Engine (ICE that runs with better efficiency. However, this propulsion system impacts its thermal behaviour, especially during its warm-up after a cold start. The ICE can indeed be shut down when the vehicle is stopped (Stop&Start system and during full-electric propulsion mode (allowed at light speed and load if the battery state of charge is high enough resulting in a lack of heat source and a slow down of the warm-up. Moreover, the use of the ICE at higher loads while charging the batteries provides an increase of the heating power generated by the combustion. Control strategies in a hybrid vehicle (energy repartition between the two propulsions: thermal and electric have a significant effect on its final consumption. Therefore, the simulation of hybrid vehicles is then useful to evaluate the efficiency of these strategies. However, the consideration of the warm-up of the ICE in such a propulsion system was done in only few published studies. A simulation tool using the Amesim software has been developed in order to simulate the warm-up of an ICE used in a hybrid parallel propulsion system. The corresponding model is developed in order to take into account the thermal phenomena occurring between the different ICE components. Thus, a thermodynamic model is coupled with a thermal model of the metallic parts and the different fluid loops (water and oil. Their mean temperature dependence with different parameters like speed, the load, the cylinder geometry and the spark advance, is studied with the aim at reducing fuel consumption. The thermal model of the engine is finally integrated in a simulation of the whole vehicle. The thermal behaviour of a parallel electric full-hybrid vehicle using a spark ignition engine is then presented using this simulation tool. The simulation results show the impact of the peculiar use of the

  1. The Theory and Phenomenology of Love

    Directory of Open Access Journals (Sweden)

    Paolo Borsa

    2017-05-01

    Full Text Available This second issue of Interfaces: A Journal fo Medieval European Literatures addresses the subject of "The Theory and Phenomenology of Love." It brings together readings of medieval representations and explanations of love as an affection, passion, sentiment, attraction, or tension, with work on the connections between literary discourses of love and the history both of emotions and gender roles. Approaching the subject of the nature of love, and the ways it manifests itself, the authors create links between scientific and poetic discourse and highlight the relationship between the experiences of love, described and treated in literary texts, and the specific historical, cultural, and social environments in which those texts were produced. Not only do the articles reach original results within their fields; taken as a whole, the dossier, ranging as it does from the Late Antiquity to the fifteenth century, and across a Europe situated within a wider Eurasian space, offers deep insights into social history, the history of emotions, and the study of gender and sexuality.

  2. Constrained Sypersymmetric Flipped SU (5) GUT Phenomenology

    Energy Technology Data Exchange (ETDEWEB)

    Ellis, John; /CERN /King' s Coll. London; Mustafayev, Azar; /Minnesota U., Theor. Phys. Inst.; Olive, Keith A.; /Minnesota U., Theor. Phys. Inst. /Minnesota U. /Stanford U., Phys. Dept. /SLAC

    2011-08-12

    We explore the phenomenology of the minimal supersymmetric flipped SU(5) GUT model (CFSU(5)), whose soft supersymmetry-breaking (SSB) mass parameters are constrained to be universal at some input scale, Min, above the GUT scale, M{sub GUT}. We analyze the parameter space of CFSU(5) assuming that the lightest supersymmetric particle (LSP) provides the cosmological cold dark matter, paying careful attention to the matching of parameters at the GUT scale. We first display some specific examples of the evolutions of the SSB parameters that exhibit some generic features. Specifically, we note that the relationship between the masses of the lightest neutralino {chi} and the lighter stau {tilde {tau}}{sub 1} is sensitive to M{sub in}, as is the relationship between m{sub {chi}} and the masses of the heavier Higgs bosons A,H. For these reasons, prominent features in generic (m{sub 1/2}, m{sub 0}) planes such as coannihilation strips and rapid-annihilation funnels are also sensitive to Min, as we illustrate for several cases with tan {beta} = 10 and 55. However, these features do not necessarily disappear at large Min, unlike the case in the minimal conventional SU(5) GUT. Our results are relatively insensitive to neutrino masses.

  3. Constrained supersymmetric flipped SU(5) GUT phenomenology

    Energy Technology Data Exchange (ETDEWEB)

    Ellis, John [CERN, TH Division, PH Department, Geneva 23 (Switzerland); King' s College London, Theoretical Physics and Cosmology Group, Department of Physics, London (United Kingdom); Mustafayev, Azar [University of Minnesota, William I. Fine Theoretical Physics Institute, Minneapolis, MN (United States); Olive, Keith A. [University of Minnesota, William I. Fine Theoretical Physics Institute, Minneapolis, MN (United States); Stanford University, Department of Physics and SLAC, Palo Alto, CA (United States)

    2011-07-15

    We explore the phenomenology of the minimal supersymmetric flipped SU(5) GUT model (CFSU(5)), whose soft supersymmetry-breaking (SSB) mass parameters are constrained to be universal at some input scale, M{sub in}, above the GUT scale, M{sub GUT}. We analyze the parameter space of CFSU(5) assuming that the lightest supersymmetric particle (LSP) provides the cosmological cold dark matter, paying careful attention to the matching of parameters at the GUT scale. We first display some specific examples of the evolutions of the SSB parameters that exhibit some generic features. Specifically, we note that the relationship between the masses of the lightest neutralino {chi} and the lighter stau {tau}{sub 1} is sensitive to M{sub in}, as is the relationship between m{sub {chi}} and the masses of the heavier Higgs bosons A,H. For these reasons, prominent features in generic (m{sub 1/2},m{sub 0}) planes such as coannihilation strips and rapid-annihilation funnels are also sensitive to M{sub in}, as we illustrate for several cases with tan {beta}=10 and 55. However, these features do not necessarily disappear at large M{sub in}, unlike the case in the minimal conventional SU(5) GUT. Our results are relatively insensitive to neutrino masses. (orig.)

  4. Phenomenological charge-dependent forces in nuclei

    International Nuclear Information System (INIS)

    Kasymbalinov, R.N.; Sapershtein, E.E.

    1984-01-01

    The Nolen-Schiffer anomaly and the double Coulomb differences, i.e., mass differences of mirror nuclei differing by two nucleons, are considered together. It is shown that in the calculation of these differences one must take into account a renormalization of the Coulomb amplitude because of the polarization of the core and also include the ''tail effect,'' i.e., the difference of the single-particle wave functions of the protons and neutrons. These two effects have been ignored in earlier work on this subject. It has turned out that the latter effect is particularly important, and its sign depends on the character of the density dependence of the amplitude GAMMA/sup xi/ responsible for pairing. The phenomenological non-Coulomb charge-dependent forces, the introduction of which permits elimination of the Nolen--Schiffer anomaly, make it possible to reproduce also the double Coulomb differences only if one assumes that the amplitude GAMMA/sup xi/ corresponds to the surface pairing

  5. Phenomenological model for H-mode

    International Nuclear Information System (INIS)

    Ohyabu, N.

    1985-08-01

    A phenomenological model has been developed to clarify the role of the boundary configuration in the heat transport of the H-mode regime. We assume that the dominant mechanism of heat loss at the edge of the plasma is convection and that the diffusion coefficient (D/sub edge/) at the edge of the plasma increases rapidly with plasma pressure, but drops to a low value when the temperature exceeds a certain threshold value. When particle refueling takes place without time delay, as in the case of a limiter discharge, the unfavorable temperature dependence of the D/sub edge/ prohibits even a modest rise of the edge temperature. In a divertor discharge, the particles lost from the closed surface are kept away from the edge region for a time comparable to or longer than the energy transport time in the edge region. Thus, rapid increase in the heat flux allows an excursion of the edge temperature to a higher value thereby reaching the threshold value of the H-transition

  6. Spin-one top partner: phenomenology

    Science.gov (United States)

    Collins, Jack H.; Jain, Bithika; Perelstein, Maxim; Lorier, Nicolas Rey-Le

    2014-08-01

    Cai, Cheng, and Terning (CCT) suggested a model in which the left-handed top quark is identified with a gaugino of an extended gauge group, and its superpartner is a spin-1 particle. We perform a phenomenological analysis of this model, with a focus on the spin-1 top partner, which we dub the "swan". We find that precision electroweak fits, together with direct searches for Z ' bosons at the LHC, place a lower bound of at least about 4.5 TeV on the swan mass. An even stronger bound, 10 TeV or above, applies in most of the parameter space, mainly due to the fact that the swan is typically predicted to be significantly heavier than the Z '. We find that the 125 GeV Higgs can be easily accommodated in this model with non-decoupling D-terms. In spite of the strong lower bound on the swan mass, we find that corrections to Higgs couplings to photons and gluons induced by swan loops are potentially observable at future Higgs factories. We also briefly discuss the prospects for discovering a swan at the proposed 100 TeV pp collider.

  7. Phenomenology of the next sequential lepton

    International Nuclear Information System (INIS)

    Rizzo, T.G.

    1980-01-01

    We consider the phenomenology of a sequential, charged lepton in the mass range 6 --13 GeV. We find the semileptonic branching ratio of such a lepton to be approx. 13%; the dominant two-body modes are found to include the decay L → ν/sub L/F* with a branching ratio approx. 6%. In this analysis we assume that the mass of the lepton under consideration is lighter than the t quark such that decays such as L → ν/sub L/t-barq, where q= (d, s, or b) are kinematically forbidden. We also find that decays such as L → ν/sub L/B* (c-barb) can also be as large as approx. 6% depending on the mixing angles; the lifetime of such a lepton is found to be approx. 2.6 x 10 -12 M/sub L/ -5 sec, where M/sub L/ is in GeV

  8. Phenomenology of Compositeness at the LHC

    CERN Document Server

    Salvioni, Ennio; Zwirner, Fabio

    The hierarchy problem of the weak scale calls for extensions of the Standard Model at the TeV, and thus within the reach of the CERN Large Hadron Collider (LHC). One of the best motivated proposals builds on the idea that the Higgs could be a composite pseudo-Nambu-Goldstone boson. In this thesis we discuss several topics in the phenomenology of composite Higgs models, concentrating mainly on LHC physics. In Chapter 1 we introduce the hierarchy problem and the essential features of viable theories of compositeness at the TeV scale. Chapter 2 is dedicated to a review of concrete constructions realizing the composite Higgs idea, focusing mostly on models with partial compositeness. In Chapter 3 we present the effective Lagrangians suited for describing the Higgs boson and the constraints placed by electroweak precision tests on their parameters. Motivated by hints in the experimental results, we also reconsider the possibility of custodial breaking in the couplings of the Higgs to the W and Z. Chapter 4 is devo...

  9. Nucleon-nucleon theory and phenomenology

    International Nuclear Information System (INIS)

    Signell, P.

    1981-03-01

    This project involves five inter-related subprojects: (1) derivation of the intermediate range nucleon-nucleon interaction using a new method that utilizes much shorter and simpler analytic continuation through the unphysical region that lies between the πN and ππ physical regions of the N anti N → ππ amplitude (with significantly improved accuracy for the nucleon-nucleon interaction); (2) construction of a short range phenomenological potential that, with the theoretical part mentioned above, gives a precise fit to the nucleon-nucleon data and is parameterized for easy use in nucleon calculations; (3) phase shift analyses of the world data below 400 MeV, especially the large amount of very precise data below 20 MeV and the new data near 55 MeV that have never been analyzed properly; (4) the introduction of a K-matrix formulation of the Optimal Polynomial Expansion in order to accelerate convergence of the partial wave series at LAMPF energies; and (5) setting up of a cooperatively evaluated permanent nucleon-nucleon data bank in the 0-1200 MeV range that can be used by all nucleon-nucleon reseachers

  10. A general phenomenological model for work function

    Science.gov (United States)

    Brodie, I.; Chou, S. H.; Yuan, H.

    2014-07-01

    A general phenomenological model is presented for obtaining the zero Kelvin work function of any crystal facet of metals and semiconductors, both clean and covered with a monolayer of electropositive atoms. It utilizes the known physical structure of the crystal and the Fermi energy of the two-dimensional electron gas assumed to form on the surface. A key parameter is the number of electrons donated to the surface electron gas per surface lattice site or adsorbed atom, which is taken to be an integer. Initially this is found by trial and later justified by examining the state of the valence electrons of the relevant atoms. In the case of adsorbed monolayers of electropositive atoms a satisfactory justification could not always be found, particularly for cesium, but a trial value always predicted work functions close to the experimental values. The model can also predict the variation of work function with temperature for clean crystal facets. The model is applied to various crystal faces of tungsten, aluminium, silver, and select metal oxides, and most demonstrate good fits compared to available experimental values.

  11. Phenomenology of convection-parameterization closure

    Directory of Open Access Journals (Sweden)

    J.-I. Yano

    2013-04-01

    Full Text Available Closure is a problem of defining the convective intensity in a given parameterization. In spite of many years of efforts and progress, it is still considered an overall unresolved problem. The present article reviews this problem from phenomenological perspectives. The physical variables that may contribute in defining the convective intensity are listed, and their statistical significances identified by observational data analyses are reviewed. A possibility is discussed for identifying a correct closure hypothesis by performing a linear stability analysis of tropical convectively coupled waves with various different closure hypotheses. Various individual theoretical issues are considered from various different perspectives. The review also emphasizes that the dominant physical factors controlling convection differ between the tropics and extra-tropics, as well as between oceanic and land areas. Both observational as well as theoretical analyses, often focused on the tropics, do not necessarily lead to conclusions consistent with our operational experiences focused on midlatitudes. Though we emphasize the importance of the interplays between these observational, theoretical and operational perspectives, we also face challenges for establishing a solid research framework that is universally applicable. An energy cycle framework is suggested as such a candidate.

  12. ‘Firewall’ phenomenology with astrophysical neutrinos

    Science.gov (United States)

    Afshordi, Niayesh; Yazdi, Yasaman K.

    2016-12-01

    One of the most fundamental features of a black hole in general relativity is its event horizon: a boundary from which nothing can escape. There has been a recent surge of interest in the nature of these event horizons and their local neighbourhoods. In an attempt to resolve black hole information paradox(es), and more generally, to better understand the path towards quantum gravity, ‘firewalls’ have been proposed as an alternative to black hole event horizons. In this paper, we explore the phenomenological implications of black holes possessing a surface or ‘firewall’, and predict a potentially detectable signature of these firewalls in the form of a high energy astrophysical neutrino flux. We compute the spectrum of this neutrino flux in different models and show that it is a possible candidate for the source of the PeV neutrinos recently detected by IceCube. This opens up a new area of research, bridging the non-perturbative physics of quantum gravity with the observational black hole and high energy astrophysics.

  13. ‘Firewall’ phenomenology with astrophysical neutrinos

    International Nuclear Information System (INIS)

    Afshordi, Niayesh; Yazdi, Yasaman K

    2016-01-01

    One of the most fundamental features of a black hole in general relativity is its event horizon: a boundary from which nothing can escape. There has been a recent surge of interest in the nature of these event horizons and their local neighbourhoods. In an attempt to resolve black hole information paradox(es), and more generally, to better understand the path towards quantum gravity, ‘firewalls’ have been proposed as an alternative to black hole event horizons. In this paper, we explore the phenomenological implications of black holes possessing a surface or ‘firewall’, and predict a potentially detectable signature of these firewalls in the form of a high energy astrophysical neutrino flux. We compute the spectrum of this neutrino flux in different models and show that it is a possible candidate for the source of the PeV neutrinos recently detected by IceCube. This opens up a new area of research, bridging the non-perturbative physics of quantum gravity with the observational black hole and high energy astrophysics. (paper)

  14. Constrained Supersymmetric Flipped SU(5) GUT Phenomenology

    CERN Document Server

    Ellis, John; Olive, Keith A

    2011-01-01

    We explore the phenomenology of the minimal supersymmetric flipped SU(5) GUT model (CFSU(5)), whose soft supersymmetry-breaking (SSB) mass parameters are constrained to be universal at some input scale, $M_{in}$, above the GUT scale, $M_{GUT}$. We analyze the parameter space of CFSU(5) assuming that the lightest supersymmetric particle (LSP) provides the cosmological cold dark matter, paying careful attention to the matching of parameters at the GUT scale. We first display some specific examples of the evolutions of the SSB parameters that exhibit some generic features. Specifically, we note that the relationship between the masses of the lightest neutralino and the lighter stau is sensitive to $M_{in}$, as is the relationship between the neutralino mass and the masses of the heavier Higgs bosons. For these reasons, prominent features in generic $(m_{1/2}, m_0)$ planes such as coannihilation strips and rapid-annihilation funnels are also sensitive to $M_{in}$, as we illustrate for several cases with tan(beta)...

  15. Constrained supersymmetric flipped SU(5) GUT phenomenology

    International Nuclear Information System (INIS)

    Ellis, John; Mustafayev, Azar; Olive, Keith A.

    2011-01-01

    We explore the phenomenology of the minimal supersymmetric flipped SU(5) GUT model (CFSU(5)), whose soft supersymmetry-breaking (SSB) mass parameters are constrained to be universal at some input scale, M in , above the GUT scale, M GUT . We analyze the parameter space of CFSU(5) assuming that the lightest supersymmetric particle (LSP) provides the cosmological cold dark matter, paying careful attention to the matching of parameters at the GUT scale. We first display some specific examples of the evolutions of the SSB parameters that exhibit some generic features. Specifically, we note that the relationship between the masses of the lightest neutralino χ and the lighter stau τ 1 is sensitive to M in , as is the relationship between m χ and the masses of the heavier Higgs bosons A,H. For these reasons, prominent features in generic (m 1/2 ,m 0 ) planes such as coannihilation strips and rapid-annihilation funnels are also sensitive to M in , as we illustrate for several cases with tan β=10 and 55. However, these features do not necessarily disappear at large M in , unlike the case in the minimal conventional SU(5) GUT. Our results are relatively insensitive to neutrino masses. (orig.)

  16. Simplified phenomenology for colored dark sectors

    Energy Technology Data Exchange (ETDEWEB)

    Hedri, Sonia El; Kaminska, Anna; Vries, Maikel de [PRISMA Cluster of Excellence & Mainz Institute for Theoretical Physics,Johannes Gutenberg University,55099 Mainz (Germany); Zurita, Jose [Institute for Nuclear Physics (IKP), Karlsruhe Institute of Technology,Hermann-von-Helmholtz-Platz 1, D-76344 Eggenstein-Leopoldshafen (Germany); Institute for Theoretical Particle Physics (TTP), Karlsruhe Institute of Technology,Engesserstraße 7, D-76128 Karlsruhe (Germany)

    2017-04-20

    We perform a general study of the relic density and LHC constraints on simplified models where the dark matter coannihilates with a strongly interacting particle X. In these models, the dark matter depletion is driven by the self-annihilation of X to pairs of quarks and gluons through the strong interaction. The phenomenology of these scenarios therefore only depends on the dark matter mass and the mass splitting between dark matter and X as well as the quantum numbers of X. In this paper, we consider simplified models where X can be either a scalar, a fermion or a vector, as well as a color triplet, sextet or octet. We compute the dark matter relic density constraints taking into account Sommerfeld corrections and bound state formation. Furthermore, we examine the restrictions from thermal equilibrium, the lifetime of X and the current and future LHC bounds on X pair production. All constraints are comprehensively presented in the mass splitting versus dark matter mass plane. While the relic density constraints can lead to upper bounds on the dark matter mass ranging from 2 TeV to more than 10 TeV across our models, the prospective LHC bounds range from 800 to 1500 GeV. A full coverage of the strongly coannihilating dark matter parameter space would therefore require hadron colliders with significantly higher center-of-mass energies.

  17. Phenomenology of 2HDM with vectorlike quarks

    Science.gov (United States)

    Arhrib, A.; Benbrik, R.; King, S. J. D.; Manaut, B.; Moretti, S.; Un, C. S.

    2018-05-01

    In this paper, we examine the consistency of the Large Hadron Collider (LHC) data collected during Runs 1 and 2 by the ATLAS and CMS experiments with the predictions of a 2-Higgs doublet model embedding vectorlike quarks (VLQs) for p p →H , A production and H , A →γ γ decay mechanisms, respectively, of (nearly) degenerate C P -even (H ) and C P -odd (A ) Higgs bosons. We show that a scenario containing one single VLQ with electromagnetic charge 2 /3 can explain the above ATLAS and CMS data for masses in the region 350 GeV ≤mVLQ≤1.5 TeV or so, depending on tan β , and for several values of the mixing angle between the top quark (t ) and its VLQ counterpart (T ). We then perform a global fit onto the model by including all relevant experimental as well as theoretical constraints. The surviving samples of our analysis are discussed within 2 σ of the LHC measurements. Additionally, we also comment on the recent anomalous result reported by CMS using Run 2 data on the associated Standard Model Higgs boson production with top quark pairs p p →t t ¯ h with an observed significance of 3.3 σ . Other than these specific examples, we also present a phenomenological analysis of the main features of the model, including the most promising T decay channels.

  18. Phenomenology of Flavon Fields at the LHC

    International Nuclear Information System (INIS)

    Tsumura, Koji; Velasco-Sevilla, Liliana

    2009-11-01

    We study low energy constraints from flavour violating processes, production and decay at the LHC of a scalar field φ (flavon) associated to the breaking of a non supersymmetric Abelian family symmetry at the TeV scale. This symmetry is constrained to reproduce fermion masses and mixing, up to O(1) coefficients. The non-supersymmetric gauged U(1) models considered are severely restricted by cancellation of anomalies and LEP bounds on contact interactions, consequently its phenomenology is out of the LHC reach. We therefore introduce an effective U(1) which is not gauged and it is broken explicitly by a CP odd term at the TeV scale. This help us to explore flavour violating processes, production and decay at the LHC for these kind of light scalars. In this context we first study the constraints on the flavon mass and its vacuum expectation value from low energy flavour changing processes such as μ→ eγ. We find that a flavon of about m φ φ >∼ m t , and τμ-bar for m t , which could be effectively useful to detect flavons. (author)

  19. Extraordinary phenomenology from warped flavor triviality

    International Nuclear Information System (INIS)

    Delaunay, Cedric; Gedalia, Oram; Lee, Seung J.; Perez, Gilad; Ponton, Eduardo

    2011-01-01

    Anarchic warped extra dimensional models provide a solution to the hierarchy problem. They can also account for the observed flavor hierarchies, but only at the expense of little hierarchy and CP problems, which naturally require a Kaluza-Klein (KK) scale beyond the LHC reach. We have recently shown that when flavor issues are decoupled, and assumed to be solved by UV physics, the framework's parameter space greatly opens. Given the possibility of a lower KK scale and composite light quarks, this class of flavor triviality models enjoys a rather exceptional phenomenology, which is the focus of this Letter. We also revisit the anarchic RS EDM problem, which requires m KK ≥12 TeV, and show that it is solved within flavor triviality models. Interestingly, our framework can induce a sizable differential tt-bar forward-backward asymmetry, and leads to an excess of massive boosted di-jet events, which may be linked to the recent findings of the CDF Collaboration. This feature may be observed by looking at the corresponding planar flow distribution, which is presented here. Finally we point out that the celebrated standard model preference towards a light Higgs is significantly reduced within our framework.

  20. [MENTORING IN NURSING, A PHENOMENOLOGICAL APPROACH].

    Science.gov (United States)

    Osuna Torres, Blanca Herlinda; González Rendón, M C E Cristina

    2014-11-01

    The essay explains that mentoring, originally established to improve student trajectories, reflects a deeper improvement of the people involved in the process. The method used is the analysis of the mentoring experience from participant observation and phenomenology of lived processes. The results reveal that the early analysis of risk factors present in academics--socio-psychological, family and institutional matters, that may affect the student experience in its passage through the academic unit--, requires the intervention of a preventive nature and monitoring operating variables. In addition, tutoring is a teaching experience which is consolidated with the daily life from the human relationship established between the mentor and the mentee, from the position of the older adult and experience is a state meet demand related care. However, in the tutorial process face to face, usually with academic aspects, therefore, the teaching function is fulfilled but operated in particular. By helping to find meaning to knowledge not understood, this function is still performed if tutors pairs learn to know each other that occasionally is the mirror which reflects the own story. While they are recognizing the problems of the mentee, the mentor will exorcise his ghosts. Therefore, we argue that, although originally born tutoring to abate dropout rates, failure and increase retention and degree, over time, has become a process of improving people.