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Sample records for anisotropic polarizable molecular

  1. Molecular Properties through Polarizable Embedding

    DEFF Research Database (Denmark)

    Olsen, Jógvan Magnus Haugaard; Kongsted, Jacob

    2011-01-01

    We review the theory related to the calculation of electric and magnetic molecular properties through polarizable embedding. In particular, we derive the expressions for the response functions up to the level of cubic response within the density functional theory-based polarizable embedding (PE-D...

  2. Scalable improvement of SPME multipolar electrostatics in anisotropic polarizable molecular mechanics using a general short-range penetration correction up to quadrupoles.

    Science.gov (United States)

    Narth, Christophe; Lagardère, Louis; Polack, Étienne; Gresh, Nohad; Wang, Qiantao; Bell, David R; Rackers, Joshua A; Ponder, Jay W; Ren, Pengyu Y; Piquemal, Jean-Philip

    2016-02-15

    We propose a general coupling of the Smooth Particle Mesh Ewald SPME approach for distributed multipoles to a short-range charge penetration correction modifying the charge-charge, charge-dipole and charge-quadrupole energies. Such an approach significantly improves electrostatics when compared to ab initio values and has been calibrated on Symmetry-Adapted Perturbation Theory reference data. Various neutral molecular dimers have been tested and results on the complexes of mono- and divalent cations with a water ligand are also provided. Transferability of the correction is adressed in the context of the implementation of the AMOEBA and SIBFA polarizable force fields in the TINKER-HP software. As the choices of the multipolar distribution are discussed, conclusions are drawn for the future penetration-corrected polarizable force fields highlighting the mandatory need of non-spurious procedures for the obtention of well balanced and physically meaningful distributed moments. Finally, scalability and parallelism of the short-range corrected SPME approach are addressed, demonstrating that the damping function is computationally affordable and accurate for molecular dynamics simulations of complex bio- or bioinorganic systems in periodic boundary conditions.

  3. Molecular anisotropic magnetoresistance

    Science.gov (United States)

    Otte, Fabian; Heinze, Stefan; Mokrousov, Yuriy

    2015-12-01

    Using density functional theory calculations, we demonstrate that the effect of anisotropic magnetoresistance (AMR) can be enhanced by orders of magnitude with respect to conventional bulk ferromagnets in junctions containing molecules sandwiched between ferromagnetic leads. We study ballistic transport in metal-benzene complexes contacted by 3 d transition-metal wires. We show that a gigantic AMR can arise from spin-orbit coupling effects in the leads, drastically enhanced by orbital-symmetry filtering properties of the molecules. We further discuss how this molecular anisotropic magnetoresistance (MAMR) can be tuned by the proper choice of materials and their electronic properties.

  4. Basis set independent calculation of molecular polarizabilities

    Science.gov (United States)

    Talman, James D.

    2012-08-01

    It is shown that e-F, where F is the Hartree-Fock (HF) operator, can be inverted, for molecular systems, in numerical Cartesian coordinates. The method was originally applied to finding corrections to approximate Hartree-Fock orbitals [J. D. Talman, Phys. Rev. APLRAAN1050-294710.1103/PhysRevA.82.052518 82, 052518 (2010)]. The approach is applied to determine basis set independent dipole polarizabilities for the water molecule using the Sternheimer method within the uncoupled HF and coupled perturbed HF approximations.

  5. DISSYMMETRY MODEL OF MOLECULAR POLARIZABILITY AND OPTICAL ACTIVITY

    Institute of Scientific and Technical Information of China (English)

    周志华; 汤杰

    1991-01-01

    Dissymmetry model of molecular polarizability divided into some layers within a sphere,some rules and sequence according to the magnitude of polarizability replaced by bond refraction for many groups have been suggested.The relationship between the dissymmetry of molecular polarizability arrounding the dissymmetric carbon atom and the direction of optical activity has been discussed .The accuracy is above 95 persent to use our model and rules to determine over 6000 compounds of optical activity.

  6. Molecular Polarizability of Sc and C (Fullerene and Graphite Clusters

    Directory of Open Access Journals (Sweden)

    Francisco Torrens

    2001-05-01

    Full Text Available A method (POLAR for the calculation of the molecular polarizability is presented. It uses the interacting induced dipoles polarization model. As an example, the method is applied to Scn and Cn (fullerene and one-shell graphite model clusters. On varying the number of atoms, the clusters show numbers indicative of particularly polarizable structures. The are compared with reference calculations (PAPID. In general, the Scn calculated (POLAR and Cn computed (POLAR and PAPID are less polarizable than what is inferred from the bulk. However, the Scn calculated (PAPID are more polarizable than what is inferred. Moreover, previous theoretical work yielded the same trend for Sin, Gen and GanAsm small clusters. The high polarizability of the Scn clusters (PAPID is attributed to arise from dangling bonds at the surface of the cluster.

  7. Relativistic corrections to molecular dynamic dipole polarizabilities

    DEFF Research Database (Denmark)

    Kirpekar, Sheela; Oddershede, Jens; Jensen, Hans Jørgen Aagaard

    1995-01-01

    Cauchy moments, obtained from fitting the dispersion of the calculated corrections as a function of ω2. The frequency dependence of the nonrelativistic polarizability is most pronounced at the correlated level, mainly due to lower excitation energies in the multiconfigurational calculations than those...

  8. United polarizable multipole water model for molecular mechanics simulation

    Energy Technology Data Exchange (ETDEWEB)

    Qi, Rui; Wang, Qiantao; Ren, Pengyu, E-mail: pren@mail.utexas.edu [Department of Biomedical Engineering, The University of Texas at Austin, Austin, Texas 78712 (United States); Wang, Lee-Ping; Pande, Vijay S. [Department of Chemistry, Stanford University, Stanford, California 94305 (United States)

    2015-07-07

    We report the development of a united AMOEBA (uAMOEBA) polarizable water model, which is computationally 3–5 times more efficient than the three-site AMOEBA03 model in molecular dynamics simulations while providing comparable accuracy for gas-phase and liquid properties. In this coarse-grained polarizable water model, both electrostatic (permanent and induced) and van der Waals representations have been reduced to a single site located at the oxygen atom. The permanent charge distribution is described via the molecular dipole and quadrupole moments and the many-body polarization via an isotropic molecular polarizability, all located at the oxygen center. Similarly, a single van der Waals interaction site is used for each water molecule. Hydrogen atoms are retained only for the purpose of defining local frames for the molecular multipole moments and intramolecular vibrational modes. The parameters have been derived based on a combination of ab initio quantum mechanical and experimental data set containing gas-phase cluster structures and energies, and liquid thermodynamic properties. For validation, additional properties including dimer interaction energy, liquid structures, self-diffusion coefficient, and shear viscosity have been evaluated. The results demonstrate good transferability from the gas to the liquid phase over a wide range of temperatures, and from nonpolar to polar environments, due to the presence of molecular polarizability. The water coordination, hydrogen-bonding structure, and dynamic properties given by uAMOEBA are similar to those derived from the all-atom AMOEBA03 model and experiments. Thus, the current model is an accurate and efficient alternative for modeling water.

  9. Effects of anisotropic turbulence on average polarizability of Gaussian Schell-model quantized beams through ocean link.

    Science.gov (United States)

    Li, Ye; Zhang, Yixin; Zhu, Yun; Chen, Minyu

    2016-07-01

    Based on the spatial power spectrum of the refractive index of anisotropic turbulence, the average polarizability of the Gaussian Schell-model quantized beams and lateral coherence length of the spherical wave propagating through the ocean water channel are derived. Numerical results show that, in strong temperature fluctuation, the depolarization effects of anisotropic turbulence are inferior to isotropic turbulence, as the other parameters of two links are the same. The depolarization effects of salinity fluctuation are less than the effects of the temperature fluctuation; the average polarizability of beams increases when increasing the inner scale of turbulence and the source's transverse size; and the larger rate of dissipation of kinetic energy per unit mass of fluid enhances the average polarizability of beams. The region of the receiving radius is smaller than the characteristic radius and the average polarizability of beams in isotropy turbulence is smaller than that of beams in anisotropy turbulence. However, the receiving radius region is larger than a characteristic radius and the average polarizability of beams in isotropy turbulence is larger than that of beams in anisotropy turbulence.

  10. Chemical structure-optical property understanding in bisphenyls and substituted polycarbonates by molecular simulations: Role of polarizabilities and conformations

    Science.gov (United States)

    Natarajan, Upendra; Sulatha, M. S.

    2005-03-01

    We present calculations of polarizability tensors, optical anisotropy of organic molecules, repeating units and polymer chains of several bisphenyls, bisphenol carbonates and polycarbonates with a variety of chemical substitutions.^1,2 Theoretical calculations of polarizabilities and optical birefringence of several newer structures having specific side-group substitutions which render low birefringence, not previously reported, is also shown here. Our method combines VOSRIS scheme^3, molecular geometry and conformations from force-field simulations and accurate anisotropic polarizability tensors. Aliphatic, aliphatic aromatic and cycloaliphatic substitutions reduce optical anisotropy in relation to bisphenol A polycarbonate. Calculated /x of these structurally modified polycarbonates^2 follows linear behavior with respect to experimentally observed melt stress-optical coefficient (Cm). *J. Phys. Chem. A, 107, 97 (2003) *Macromolecules, 36, 2944 (2003) *P.J. Flory, Statistical Mechanics of Chain Molecules, Wiley Interscience, New York (1969)

  11. Excited States in Solution through Polarizable Embedding

    DEFF Research Database (Denmark)

    Olsen, Jógvan Magnus; Aidas, Kestutis; Kongsted, Jacob

    2010-01-01

    We present theory and implementation of an advanced quantum mechanics/molecular mechanics (QM/MM) approach using a fully self-consistent polarizable embedding (PE) scheme. It is a polarizable layered model designed for effective yet accurate inclusion of an anisotropic medium in a quantum...

  12. Polarizabilities and Other Properties of the td Muons Molecular Ion

    Science.gov (United States)

    Bhatia, A. K.; Drachman, Richard J.; Fisher, Richard R. (Technical Monitor)

    2001-01-01

    Wavefunctions of Hylleraas type were used earlier to calculate energy levels of muonic systems. Recently, we found in the case of the molecular ions H2+, D2+ and HD+ that it was necessary to include high powers of the internuclear distance in the Hylleraas functions to localize the nuclear motion when treating the ions as three-body systems without invoking the Born-Oppenheimer approximation. We try the same approach in a muonic system, td(mu-). Improved convergence is obtained for J = 0 and 1 states for shorter expansions when we use this type of generalized Hylleraas function, but as the expansion length increases the high powers are no longer useful. We obtain good energy values for the two lowest J = 0 and J = 1 states and compare them with the best earlier calculations. Expectation values are obtained for various operators, the Fermi contact parameters, and the permanent quadrupole moment. The cusp conditions are also calculated. The polarizability of the ground state is then calculated using second-order perturbation theory with intermediate J = 1 pseudostates. It should be possible to measure the polarizability by observing Rydberg states of atoms with td(mu-) acting as the nucleus.

  13. Polarizability effects in molecular dynamics simulations of the graphene-water interface

    Science.gov (United States)

    Ho, Tuan A.; Striolo, Alberto

    2013-02-01

    The importance of including the polarizability of both water and graphene in molecular dynamics simulations of the water/graphene system was quantified. A thin film of either rigid single point charge extended (SPC/E) water or polarizable simple 4-site water model with Drude polarizability (SWM4_DP) water on non-polarizable and polarizable graphene surfaces was simulated. The graphene surface was either maintained neutral or charged, positively and negatively. The results suggest that SPC/E and SWM4_DP water models yield very similar predictions for the water structural properties on neutral non-polarizable graphene, although they yield slightly different dynamical properties of interfacial water on neutral non-polarizable graphene. More pronounced were the differences obtained when graphene was modeled with a polarizable force field. In particular, the polarizability of graphene was found to enhance the number of interfacial SWM4_DP water molecules pointing one of their OH bonds towards the neutral surface. Despite this structural difference, the dynamical properties predicted for the interfacial SWM4_DP water were found to be independent on polarizability as long as the polarizability of a carbon atom is smaller than α = 0.878 Å. On charged graphene surfaces, the effect of polarizability of graphene on structural properties and some dynamical properties of SWM4_DP water is negligible because electrostatic forces due to surface charge dominate polarization forces, as expected. For all cases, our results suggest that the hydrogen bond network is insensitive to the polarizability of both water and graphene. Understanding how these effects will determine the accumulation of ions near neutral or charged graphene could have important implications for applications in the fields of energy storage and water desalination.

  14. Excited states in large molecular systems through polarizable embedding

    DEFF Research Database (Denmark)

    List, Nanna Holmgaard; Olsen, Jógvan Magnus Haugaard; Kongsted, Jacob

    2016-01-01

    In this perspective, we provide an overview of recent work within the polarizable embedding scheme to describe properties of molecules in realistic environments of increasing complexity. After an outline of the theoretical basis for the polarizable embedding model, we discuss the importance of us...... theory. We finally discuss aspects related to two recent extensions of the model (i) effective external field and (ii) polarizable density embedding emphasizing their importance for efficient yet accurate description of excited-state properties in complex environments....

  15. Molecular recognition by van der Waals interaction between polymers with sequence-specific polarizabilities

    CERN Document Server

    Lu, Bing-Sui; Podgornik, Rudolf

    2016-01-01

    We analyze van der Waals interactions between two rigid polymers with sequence-specific, anisotropic polarizabilities along the polymer backbones, so that the dipole moments fluctuate parallel to the polymer backbones. Assuming that each polymer has a quenched-in polarizability sequence which reflects, for example, the polynucleotide sequence of a double-stranded DNA molecule, we study the van der Waals interaction energy between a pair of such polymers with rod-like structure for the cases where their respective polarizability sequences are (i) distinct and (ii) identical, with both zero and non-zero correlation length of the polarizability correlator along the polymer backbones in the latter case. For identical polymers, we find a novel $r^{-5}$ scaling behavior of the van der Waals interaction energy for small inter-polymer separation $r$, in contradistinction to the $r^{-4}$ scaling behavior of distinct polymers, with furthermore a pronounced angular dependence favoring attraction between sufficiently ali...

  16. Relating polarizability to volume, ionization energy, electronegativity, hardness, moments of momentum, and other molecular properties

    Energy Technology Data Exchange (ETDEWEB)

    Blair, Shamus A.; Thakkar, Ajit J., E-mail: ajit@unb.ca [Department of Chemistry, University of New Brunswick, Fredericton, New Brunswick E3B 5A3 (Canada)

    2014-08-21

    Semiquantitative relationships between the mean static dipole polarizability and other molecular properties such as the volume, ionization energy, electronegativity, hardness, and moments of momentum are explored. The relationships are tested using density functional theory computations on the 1641 neutral, ground-state, organic molecules in the TABS database. The best polarizability approximations have median errors under 5%.

  17. A density functional theory-based chemical potential equalisation approach to molecular polarizability

    Indian Academy of Sciences (India)

    Amita Wadehra; Swapan K Ghosh

    2005-09-01

    The electron density changes in molecular systems in the presence of external electric fields are modeled for simplicity in terms of the induced charges and dipole moments at the individual atomic sites. A chemical potential equalisation scheme is proposed for the calculation of these quantities and hence the dipole polarizability within the framework of density functional theory based linear response theory. The resulting polarizability is expressed in terms of the contributions from individual atoms in the molecule. A few illustrative numerical calculations are shown to predict the molecular polarizabilities in good agreement with available results. The usefulness of the approach to the calculation of intermolecular interaction needed for computer simulation is highlighted.

  18. Density Functional Studies of Molecular Polarizabilities. 7. Anthracene and Phenanthrene

    Directory of Open Access Journals (Sweden)

    Humberto J. Soscun Machado

    2000-03-01

    Full Text Available We report accurate Ab Initio studies of the static dipole polarizabilities of anthracene and phenanthrene. Geometries were optimized at the HF/6-311G(3d,2p level of theory. Dipole polarizabilities were calculated at the HF/6-311++G(3d,2p and BLYP/6-311++G(3d,2p levels of theory, using HF/6-311G(3d,2p geometries. The calculated dipole polarizabilities for anthracene are compared with experiment. Inclusion of electron correlation using the BLYP procedure increases the L and M components of the dipole polarizability, but not the perpendicular (N component. Examination of corresponding BLYP results for the polyacene series benzene, naphthalene and anthracene shows that the normal component of the dipole polarizability scales linearly with the number of benzene ring units, with an increment of 20.8 au. The medium component also scales linearly with an increment of 42.8 atomic units. The long component does not scale linearly. Semi-emiprical AM1 calculations are also given for comparison; the normal component of the dipole polarizability tensor is poorly represented by such calculations.

  19. Choosing a density functional for static molecular polarizabilities

    CERN Document Server

    Wu, Taozhe; Thakkar, Ajit J

    2015-01-01

    Coupled-cluster calculations of static electronic dipole polarizabilities for 145 organic molecules are performed to create a reference data set. The molecules are composed from carbon, hydrogen, nitrogen, oxygen, fluorine, sulfur, chlorine, and bromine atoms. They range in size from triatomics to 14 atoms. The Hartree-Fock and 2nd-order M{\\o}ller-Plesset methods and 34 density functionals, including local functionals, global hybrid functionals, and range-separated functionals of the long-range-corrected and screened-exchange varieties, are tested against this data set. On the basis of the test results, detailed recommendations are made for selecting density functionals for polarizability computations on relatively small organic molecules.

  20. The static dipole polarizabilities of helium and molecular hydrogen by differential diffusion Monte Carlo

    NARCIS (Netherlands)

    Huiszoon, C.; Briels, W.J.

    1993-01-01

    The differential diffusion Monte Carlo method, involving correlated random walks, is used to calculate the static polarizabilities of molecular hydrogen and helium by application of a finite electrostatic field. The results are for molecular hydrogen (alpha)=4.60(3) au; (alpha)|=6.38(5) au; for heli

  1. Leading order relativistic corrections to the dipole polarizability of the hydrogen molecular ions

    CERN Document Server

    Aznabayev, D T; Zhaugasheva, S A; Korobov, V I

    2016-01-01

    The static dipole polarizability for the hydrogen molecular ions H$_2^+$, HD$^+$, and D$_2^+$ are calculated. These new data for polarizability takes into account the leading order relativistic corrections to the wave function of the three-body system resulted from the Breit-Pauli Hamiltonian of $m\\alpha^4$ order. Our study covers a wide range of rotational ($L=0-5$) and vibrational ($v=0-10$) states, which are of practical interest for precision spectroscopy of the hydrogen molecular ions.

  2. What is the effective molecular polarizability of water in condensed phases?

    Science.gov (United States)

    Ge, Xiaochuan; Lu, Deyu

    Electronic polarization plays a crucial role in determining the structural and dynamical properties of water with different boundary conditions. Although it is well known that the molecular polarization in condensed phases behaves substantially differently from that in the vacuum due to the intermolecular interaction, these environmental effects have not been fully understood from first principles methods. As a result, how to rigorously define and calculate the effective molecular polarizability of a water molecule in different chemical environments remains an open question. The answer to this question not only improves our fundamental understanding of water, but also has immediate practical impact on computational modeling of water, e.g, through an accurate polarizable force field model. A main challenge to this puzzle arises from the intrinsic non-local nature of the electronic susceptibility.Recently we developed an ab initio local dielectric response theory [arxiv 1508.03563] that partitions dielectric response in real space based on a Wannier representation. In this work we apply this method to compute the effective molecular polarizability of water in the condensed phase, and discuss how the effective molecular polarizability evolves from gas phase to the condensed phase. This research used resources of the Center for Functional Nanomaterials, which is a U.S. DOE Office of Science Facility, at Brookhaven National Laboratory under Contract No. DE-SC0012704.

  3. Development of polarizable models for molecular mechanical calculations. 3. Polarizable water models conforming to Thole polarization screening schemes.

    Science.gov (United States)

    Wang, Jun; Cieplak, Piotr; Cai, Qin; Hsieh, Meng-Juei; Wang, Junmei; Duan, Yong; Luo, Ray

    2012-07-19

    As an integrated step toward a coherent polarizable force field for biomolecular modeling, we analyzed four polarizable water models to evaluate their consistencies with the Thole polarization screening schemes utilized in our latest Amber polarizable force field. Specifically, we studied the performance of both the Thole linear and exponential schemes in these water models to assess their abilities to reproduce experimental water properties. The analysis shows that the tested water models reproduce most of the room-temperature properties of liquid water reasonably well but fall short of reproducing the dynamic properties and temperature-dependent properties. This study demonstrates the necessity to further fine-tune water polarizable potentials for more robust polarizable force fields for biomolecular simulations.

  4. Accelerated Molecular Dynamics Simulations with the AMOEBA Polarizable Force Field on Graphics Processing Units.

    Science.gov (United States)

    Lindert, Steffen; Bucher, Denis; Eastman, Peter; Pande, Vijay; McCammon, J Andrew

    2013-11-12

    The accelerated molecular dynamics (aMD) method has recently been shown to enhance the sampling of biomolecules in molecular dynamics (MD) simulations, often by several orders of magnitude. Here, we describe an implementation of the aMD method for the OpenMM application layer that takes full advantage of graphics processing units (GPUs) computing. The aMD method is shown to work in combination with the AMOEBA polarizable force field (AMOEBA-aMD), allowing the simulation of long time-scale events with a polarizable force field. Benchmarks are provided to show that the AMOEBA-aMD method is efficiently implemented and produces accurate results in its standard parametrization. For the BPTI protein, we demonstrate that the protein structure described with AMOEBA remains stable even on the extended time scales accessed at high levels of accelerations. For the DNA repair metalloenzyme endonuclease IV, we show that the use of the AMOEBA force field is a significant improvement over fixed charged models for describing the enzyme active-site. The new AMOEBA-aMD method is publicly available (http://wiki.simtk.org/openmm/VirtualRepository) and promises to be interesting for studying complex systems that can benefit from both the use of a polarizable force field and enhanced sampling.

  5. Molecular response functions for the polarizable continuum model physical basis and quantum mechanical formalism

    CERN Document Server

    Cammi, Roberto

    2013-01-01

    This Brief presents the main aspects of the response functions theory (RFT) for molecular solutes described within the framework of the Polarizable Continuum Model (PCM). PCM is a solvation model for a Quantum Mechanical molecular system in which the solvent is represented as a continuum distribution of matter. Particular attention is devoted to the description of the basic features of the PCM model, and to the problems characterizing the study of the response function theory for molecules in solution with respect to the analogous theory on isolated molecules.

  6. Thole's interacting polarizability model in computational chemistry practice

    NARCIS (Netherlands)

    deVries, AH; vanDuijnen, PT; Zijlstra, RWJ; Swart, M

    1997-01-01

    Thole's interacting polarizability model to calculate molecular polarizabilities from interacting atomic polarizabilities is reviewed and its major applications in computational chemistry are illustrated. The applications include prediction of molecular polarizabilities, use in classical expressions

  7. Assessing Polarizability Models for the Simulation of Low-Frequency Raman Spectra of Benzene.

    Science.gov (United States)

    Bender, John S; Coasne, Benoit; Fourkas, John T

    2015-07-23

    Optical Kerr effect (OKE) spectroscopy is a widely used technique for probing the low-frequency, Raman-active dynamics of liquids. Although molecular simulations are an attractive tool for assigning liquid degrees of freedom to OKE spectra, the accurate modeling of the OKE and the motions that contribute to it relies on the use of a realistic and computationally tractable molecular polarizability model. Here we explore how the OKE spectrum of liquid benzene, and the underlying dynamics that determines its shape, are affected by the polarizability model employed. We test a molecular polarizability model that uses a point anisotropic molecular polarizability and three other models that distribute the polarizability over the molecule. The simplest and most computationally efficient distributed polarizability model tested is found to be sufficient for the accurate simulation of the many-body polarizability dynamics of this liquid. We further find that the atomic-to-molecular polarizability transformation approximation [Hu et al. J. Phys. Chem. B 2008, 112, 7837-7849], used in conjunction with this distributed polarizability model, yields OKE spectra whose shapes differ negligibly from those calculated without this approximation, providing a substantial increase in computational efficiency.

  8. Geometry-dependent distributed polarizability models for the water molecule

    Energy Technology Data Exchange (ETDEWEB)

    Loboda, Oleksandr; Ingrosso, Francesca; Ruiz-López, Manuel F.; Millot, Claude [Université de Lorraine, SRSMC UMR 7565, Vandoeuvre-les-Nancy F-54506 (France); CNRS, SRSMC UMR 7565, Vandoeuvre-les-Nancy F-54506 (France); Szalewicz, Krzysztof [Department of Physics and Astronomy, University of Delaware, Newark, Delaware 19716 (United States)

    2016-01-21

    Geometry-dependent distributed polarizability models have been constructed by fits to ab initio calculations at the coupled cluster level of theory with up to noniterative triple excitations in an augmented triple-zeta quality basis set for the water molecule in the field of a point charge. The investigated models include (i) charge-flow polarizabilities between chemically bonded atoms, (ii) isotropic or anisotropic dipolar polarizabilities on oxygen atom or on all atoms, and (iii) combinations of models (i) and (ii). For each model, the polarizability parameters have been optimized to reproduce the induction energy of a water molecule polarized by a point charge successively occupying a grid of points surrounding the molecule. The quality of the models is ascertained by examining their ability to reproduce these induction energies as well as the molecular dipolar and quadrupolar polarizabilities. The geometry dependence of the distributed polarizability models has been explored by changing bond lengths and HOH angle to generate 125 molecular structures (reduced to 75 symmetry-unique ones). For each considered model, the distributed polarizability components have been fitted as a function of the geometry by a Taylor expansion in monomer coordinate displacements up to the sum of powers equal to 4.

  9. Hydration Gibbs free energies of open and closed shell trivalent lanthanide and actinide cations from polarizable molecular dynamics.

    Science.gov (United States)

    Marjolin, Aude; Gourlaouen, Christophe; Clavaguéra, Carine; Ren, Pengyu Y; Piquemal, Jean-Philip; Dognon, Jean-Pierre

    2014-10-01

    The hydration free energies, structures, and dynamics of open- and closed-shell trivalent lanthanide and actinide metal cations are studied using molecular dynamics simulations (MD) based on a polarizable force field. Parameters for the metal cations are derived from an ab initio bottom-up strategy. MD simulations of six cations solvated in bulk water are subsequently performed with the AMOEBA polarizable force field. The calculated first-and second shell hydration numbers, water residence times, and free energies of hydration are consistent with experimental/theoretical values leading to a predictive modeling of f-elements compounds.

  10. Polarizable Density Embedding

    DEFF Research Database (Denmark)

    Olsen, Jógvan Magnus Haugaard; Steinmann, Casper; Ruud, Kenneth;

    2015-01-01

    We present a new QM/QM/MM-based model for calculating molecular properties and excited states of solute-solvent systems. We denote this new approach the polarizable density embedding (PDE) model and it represents an extension of our previously developed polarizable embedding (PE) strategy. The PD...

  11. Coupling density functional theory to polarizable force fields for efficient and accurate Hamiltonian molecular dynamics simulations.

    Science.gov (United States)

    Schwörer, Magnus; Breitenfeld, Benedikt; Tröster, Philipp; Bauer, Sebastian; Lorenzen, Konstantin; Tavan, Paul; Mathias, Gerald

    2013-06-28

    Hybrid molecular dynamics (MD) simulations, in which the forces acting on the atoms are calculated by grid-based density functional theory (DFT) for a solute molecule and by a polarizable molecular mechanics (PMM) force field for a large solvent environment composed of several 10(3)-10(5) molecules, pose a challenge. A corresponding computational approach should guarantee energy conservation, exclude artificial distortions of the electron density at the interface between the DFT and PMM fragments, and should treat the long-range electrostatic interactions within the hybrid simulation system in a linearly scaling fashion. Here we describe a corresponding Hamiltonian DFT/(P)MM implementation, which accounts for inducible atomic dipoles of a PMM environment in a joint DFT/PMM self-consistency iteration. The long-range parts of the electrostatics are treated by hierarchically nested fast multipole expansions up to a maximum distance dictated by the minimum image convention of toroidal boundary conditions and, beyond that distance, by a reaction field approach such that the computation scales linearly with the number of PMM atoms. Short-range over-polarization artifacts are excluded by using Gaussian inducible dipoles throughout the system and Gaussian partial charges in the PMM region close to the DFT fragment. The Hamiltonian character, the stability, and efficiency of the implementation are investigated by hybrid DFT/PMM-MD simulations treating one molecule of the water dimer and of bulk water by DFT and the respective remainder by PMM.

  12. Conduction of molecular electronic devices: Qualitative insights through atom-atom polarizabilities

    Energy Technology Data Exchange (ETDEWEB)

    Stuyver, T.; Fias, S., E-mail: sfias@vub.ac.be; De Proft, F.; Geerlings, P. [ALGC, Vrije Universiteit Brussel, Pleinlaan 2, 1050 Brussel (Belgium); Fowler, P. W. [Department of Chemistry, University of Sheffield, Sheffield S3 7HF (United Kingdom)

    2015-03-07

    The atom-atom polarizability and the transmission probability at the Fermi level, as obtained through the source-and-sink-potential method for every possible configuration of contacts simultaneously, are compared for polycyclic aromatic compounds. This comparison leads to the conjecture that a positive atom-atom polarizability is a necessary condition for transmission to take place in alternant hydrocarbons without non-bonding orbitals and that the relative transmission probability for different configurations of the contacts can be predicted by analyzing the corresponding atom-atom polarizability. A theoretical link between the two considered properties is derived, leading to a mathematical explanation for the observed trends for transmission based on the atom-atom polarizability.

  13. Conduction of molecular electronic devices: qualitative insights through atom-atom polarizabilities.

    Science.gov (United States)

    Stuyver, T; Fias, S; De Proft, F; Fowler, P W; Geerlings, P

    2015-03-07

    The atom-atom polarizability and the transmission probability at the Fermi level, as obtained through the source-and-sink-potential method for every possible configuration of contacts simultaneously, are compared for polycyclic aromatic compounds. This comparison leads to the conjecture that a positive atom-atom polarizability is a necessary condition for transmission to take place in alternant hydrocarbons without non-bonding orbitals and that the relative transmission probability for different configurations of the contacts can be predicted by analyzing the corresponding atom-atom polarizability. A theoretical link between the two considered properties is derived, leading to a mathematical explanation for the observed trends for transmission based on the atom-atom polarizability.

  14. Molecular dynamics of polarizable point dipole models for molten NaI. Comparison with first principles simulations

    Directory of Open Access Journals (Sweden)

    Trullàs J.

    2011-05-01

    Full Text Available Molecular dynamics simulations of molten NaI at 995 K have been carried out using polarizable ion models based on rigid ion pair potentials to which the anion induced dipole polarization is added. The polarization is added in such a way that point dipoles are induced on the anions by both local electric field and deformation short-range damping interactions that oppose the electrically induced dipole moments. The structure and self-diffusion results are compared with those obtained by Galamba and Costa Cabral using first principles Hellmann-Feynman molecular dynamics simulations and using classical molecular dynamics of a shell model which allows only the iodide polarization

  15. A polarizable force-field model for quantum-mechanical-molecular-mechanical Hamiltonian using expansion of point charges into orbitals.

    Science.gov (United States)

    Biswas, P K; Gogonea, Valentin

    2008-10-21

    We present an ab initio polarizable representation of classical molecular mechanics (MM) atoms by employing an angular momentum-based expansion scheme of the point charges into partial wave orbitals. The charge density represented by these orbitals can be fully polarized, and for hybrid quantum-mechanical-molecular-mechanical (QM/MM) calculations, mutual polarization within the QM/MM Hamiltonian can be obtained. We present the mathematical formulation and the analytical expressions for the energy and forces pertaining to the method. We further develop a variational scheme to appropriately determine the expansion coefficients and then validate the method by considering polarizations of ions by the QM system employing the hybrid GROMACS-CPMD QM/MM program. Finally, we present a simpler prescription for adding isotropic polarizability to MM atoms in a QM/MM simulation. Employing this simpler scheme, we present QM/MM energy minimization results for the classic case of a water dimer and a hydrogen sulfide dimer. Also, we present single-point QM/MM results with and without the polarization to study the change in the ionization potential of tetrahydrobiopterin (BH(4)) in water and the change in the interaction energy of solvated BH(4) (described by MM) with the P(450) heme described by QM. The model can be employed for the development of an extensive classical polarizable force-field.

  16. Combining the Many-Body GW Formalism with Classical Polarizable Models: Insights on the Electronic Structure of Molecular Solids.

    Science.gov (United States)

    Li, Jing; D'Avino, Gabriele; Duchemin, Ivan; Beljonne, David; Blase, Xavier

    2016-07-21

    We present an original hybrid QM/MM scheme merging the many-body Green's function GW formalism with classical discrete polarizable models and its application to the paradigmatic case of a pentacene crystal. Our calculated transport gap is found to be in excellent agreement with reference periodic bulk GW calculations, together with properly parametrized classical microelectrostatic calculations, and with photoionization measurements at crystal surfaces. More importantly, we prove that the gap is insensitive to the partitioning of pentacene molecules in QM and MM subsystems, as a result of the mutual compensation of quantum and classical polarizabilities, clarifying the relation between polarization energy and delocalization. The proposed hybrid method offers a computationally attractive strategy to compute the full spectrum of charged excitations in complex molecular environments, accounting for both QM and MM contributions to the polarization energy, a crucial requirement in the limit of large QM subsystems.

  17. Polarizable molecular interactions in condensed phase and their equivalent nonpolarizable models

    CERN Document Server

    Leontyev, Igor

    2015-01-01

    Earlier, using phenomenological approach, we showed that in some cases polarizable models of condensed phase systems can be reduced to nonpolarizable equivalent models with scaled charges. Examples of such systems include ionic liquids, TIPnP-type models of water, protein force fields, and others, where interactions and dynamics of inherently polarizable species can be accurately described by nonpolarizable models. To describe electrostatic interactions, the effective charges of simple ionic liquids are obtained by scaling the actual charges of ions by a factor of 1/sqrt(eps_el), which is due to electronic polarization screening effect; the scaling factor of neutral species is more complicated. Here, using several theoretical models, we examine how exactly the scaling factors appear in theory, and how, and under what conditions, polarizable Hamiltonians are reduced to nonpolarizable ones. These models allow one to trace the origin of the scaling factors, determine their values, and obtain important insights o...

  18. Stacked and H-Bonded Cytosine Dimers. Analysis of the Intermolecular Interaction Energies by Parallel Quantum Chemistry and Polarizable Molecular Mechanics.

    Science.gov (United States)

    Gresh, Nohad; Sponer, Judit E; Devereux, Mike; Gkionis, Konstantinos; de Courcy, Benoit; Piquemal, Jean-Philip; Sponer, Jiri

    2015-07-30

    Until now, atomistic simulations of DNA and RNA and their complexes have been executed using well calibrated but conceptually simple pair-additive empirical potentials (force fields). Although such simulations provided many valuable results, it is well established that simple force fields also introduce errors into the description, underlying the need for development of alternative anisotropic, polarizable molecular mechanics (APMM) potentials. One of the most abundant forces in all kinds of nucleic acids topologies is base stacking. Intra- and interstrand stacking is assumed to be the most essential factor affecting local conformational variations of B-DNA. However, stacking also contributes to formation of all kinds of noncanonical nucleic acids structures, such as quadruplexes or folded RNAs. The present study focuses on 14 stacked cytosine (Cyt) dimers and the doubly H-bonded dimer. We evaluate the extent to which an APMM procedure, SIBFA, could account quantitatively for the results of high-level quantum chemistry (QC) on the total interaction energies, and the individual energy contributions and their nonisotropic behaviors. Good agreements are found at both uncorrelated HF and correlated DFT and CCSD(T) levels. Resorting in SIBFA to distributed QC multipoles and to an explicit representation of the lone pairs is essential to respectively account for the anisotropies of the Coulomb and of the exchange-repulsion QC contributions.

  19. Molecular quantum mechanical gradients within the polarizable embedding approach—Application to the internal vibrational Stark shift of acetophenone

    DEFF Research Database (Denmark)

    List, Nanna Holmgaard; Beerepoot, Maarten; Olsen, Jógvan Magnus Haugaard

    2015-01-01

    We present an implementation of analytical quantum mechanical molecular gradients within the polarizable embedding (PE) model to allow for efficient geometry optimizations and vibrational analysis of molecules embedded in large, geometrically frozen environments. We consider a variational ansatz...... and water is essential in order to capture the structural modifications and the associated frequency shifts observed in water. For more apolar solvents, a proper description of dispersion and exchange–repulsion becomes increasingly important, and the quality of the optimized structures relies to a larger...

  20. Atomic polarizabilities

    Energy Technology Data Exchange (ETDEWEB)

    Safronova, M. S. [Department of Physics and Astronomy, University of Delaware, Newark, DE 19716 (United States); Mitroy, J. [School of Engineering, Charles Darwin University, Darwin NT 0909 (Australia); Clark, Charles W. [Joint Quantum Institute, National Institute of Standards and Technology and the University of Maryland, Gaithersburg, Maryland 20899-8410 (United States); Kozlov, M. G. [Petersburg Nuclear Physics Institute, Gatchina 188300 (Russian Federation)

    2015-01-22

    The atomic dipole polarizability governs the first-order response of an atom to an applied electric field. Atomic polarization phenomena impinge upon a number of areas and processes in physics and have been the subject of considerable interest and heightened importance in recent years. In this paper, we will summarize some of the recent applications of atomic polarizability studies. A summary of results for polarizabilities of noble gases, monovalent, and divalent atoms is given. The development of the CI+all-order method that combines configuration interaction and linearized coupled-cluster approaches is discussed.

  1. Molecular dynamics study of response of liquid N,N-dimethylformamide to externally applied electric field using a polarizable force field

    Energy Technology Data Exchange (ETDEWEB)

    Gao, Weimin; Niu, Haitao; Lin, Tong; Wang, Xungai; Kong, Lingxue [Institute for Frontier Materials, Deakin University, Waurn Ponds VIC 3216 (Australia)

    2014-01-28

    The behavior of Liquid N,N-dimethylformamide subjected to a wide range of externally applied electric fields (from 0.001 V/nm to 1 V/nm) has been investigated through molecular dynamics simulation. To approach the objective the AMOEBA polarizable force field was extended to include the interaction of the external electric field with atomic partial charges and the contribution to the atomic polarization. The simulation results were evaluated with quantum mechanical calculations. The results from the present force field for the liquid at normal conditions were compared with the experimental and molecular dynamics results with non-polarizable and other polarizable force fields. The uniform external electric fields of higher than 0.01 V/nm have a significant effect on the structure of the liquid, which exhibits a variation in numerous properties, including molecular polarization, local cluster structure, rotation, alignment, energetics, and bulk thermodynamic and structural properties.

  2. Molecular quantum mechanical gradients within the polarizable embedding approach—Application to the internal vibrational Stark shift of acetophenone

    Energy Technology Data Exchange (ETDEWEB)

    List, Nanna Holmgaard, E-mail: nhl@sdu.dk; Jensen, Hans Jørgen Aagaard; Kongsted, Jacob [Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Campusvej 55, Odense M, Odense DK-5230 Denmark (Denmark); Beerepoot, Maarten T. P.; Gao, Bin; Ruud, Kenneth [Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Tromsø–The Arctic University of Norway, N-9037 Tromsø (Norway); Olsen, Jógvan Magnus Haugaard [Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Campusvej 55, Odense M, Odense DK-5230 Denmark (Denmark); Laboratory of Computational Chemistry and Biochemistry, Ecole Polytechnique Fédérale de Lausanne, CH-1015 Lausanne (Switzerland)

    2015-01-21

    We present an implementation of analytical quantum mechanical molecular gradients within the polarizable embedding (PE) model to allow for efficient geometry optimizations and vibrational analysis of molecules embedded in large, geometrically frozen environments. We consider a variational ansatz for the quantum region, covering (multiconfigurational) self-consistent-field and Kohn–Sham density functional theory. As the first application of the implementation, we consider the internal vibrational Stark effect of the C=O group of acetophenone in different solvents and derive its vibrational linear Stark tuning rate using harmonic frequencies calculated from analytical gradients and computed local electric fields. Comparisons to PE calculations employing an enlarged quantum region as well as to a non-polarizable embedding scheme show that the inclusion of mutual polarization between acetophenone and water is essential in order to capture the structural modifications and the associated frequency shifts observed in water. For more apolar solvents, a proper description of dispersion and exchange–repulsion becomes increasingly important, and the quality of the optimized structures relies to a larger extent on the quality of the Lennard-Jones parameters.

  3. Molecular quantum mechanical gradients within the polarizable embedding approach--application to the internal vibrational Stark shift of acetophenone.

    Science.gov (United States)

    List, Nanna Holmgaard; Beerepoot, Maarten T P; Olsen, Jógvan Magnus Haugaard; Gao, Bin; Ruud, Kenneth; Jensen, Hans Jørgen Aagaard; Kongsted, Jacob

    2015-01-21

    We present an implementation of analytical quantum mechanical molecular gradients within the polarizable embedding (PE) model to allow for efficient geometry optimizations and vibrational analysis of molecules embedded in large, geometrically frozen environments. We consider a variational ansatz for the quantum region, covering (multiconfigurational) self-consistent-field and Kohn-Sham density functional theory. As the first application of the implementation, we consider the internal vibrational Stark effect of the C=O group of acetophenone in different solvents and derive its vibrational linear Stark tuning rate using harmonic frequencies calculated from analytical gradients and computed local electric fields. Comparisons to PE calculations employing an enlarged quantum region as well as to a non-polarizable embedding scheme show that the inclusion of mutual polarization between acetophenone and water is essential in order to capture the structural modifications and the associated frequency shifts observed in water. For more apolar solvents, a proper description of dispersion and exchange-repulsion becomes increasingly important, and the quality of the optimized structures relies to a larger extent on the quality of the Lennard-Jones parameters.

  4. Polarizable force fields.

    Science.gov (United States)

    Antila, Hanne S; Salonen, Emppu

    2013-01-01

    This chapter provides an overview of the most common methods for including an explicit description of electronic polarization in molecular mechanics force fields: the induced point dipole, shell, and fluctuating charge models. The importance of including polarization effects in biomolecular simulations is discussed, and some of the most important achievements in the development of polarizable biomolecular force fields to date are highlighted.

  5. Local electric fields and molecular properties in heterogeneous environments through polarizable embedding

    DEFF Research Database (Denmark)

    List, Nanna Holmgaard; Jensen, Hans Jørgen Aagaard; Kongsted, Jacob

    2016-01-01

    (1PA and 2PA, respectively) properties of PRODAN-methanol clusters as well as the fluorescent protein DsRed. Our results demonstrate the necessity of accounting for both the dynamical reaction field and effective external field contributions to the local field in order to reproduce full quantum......In spectroscopies, the local field experienced by a molecule embedded in an environment will be different from the externally applied electromagnetic field, and this difference may significantly alter the response and transition properties of the molecule. The polarizable embedding (PE) model has...... previously been developed to model the local field contribution stemming from the direct molecule-environment coupling of the electromagnetic response properties of molecules in solution as well as in heterogeneous environments, such as proteins. Here we present an extension of this approach to address...

  6. Solvent reorganization energies in A-DNA, B-DNA, and rhodamine 6G-DNA complexes from molecular dynamics simulations with a polarizable force field.

    Science.gov (United States)

    Vladimirov, Egor; Ivanova, Anela; Rösch, Notker

    2009-04-02

    We estimate solvent reorganization energies lambda(s) of electron transfer (ET) in DNA stacks between positively charged guanine (acceptor) and neutral guanine (donor), as well as in rhodamine 6G (R6G)-DNA complexes between R6G (acceptor) and neutral guanine (donor) from molecular dynamics simulations that used a polarizable force field in combination with a polarizable water model. We compare results from the polarizable scheme with those from a common nonpolarizable analogue. We also discuss the influence of charge sets, separate contributions of solute and solvent electronic polarizations, and partial contributions of different molecular groups to changes of lambda(s) due to electronic polarization. Independent of donor-acceptor distances, solvent reorganization energies of ET processes in DNA duplexes from a polarizable force field are about 30% smaller than the corresponding results from a nonpolarizable force field. The effective optical dielectric constant epsilon(infinity) = 1.5, extracted from pertinent scaling factors, is also independent of the donor-acceptor separation over a wide range of distances, from 3.4 to 50.0 A. Reorganization energies calculated with the polarizable force field agree satisfactorily with experimental data for DNA duplexes. Comparison of results for A-DNA and B-DNA forms as well as for the conformational alignment of the dye relative to the duplex in R6G-DNA complexes demonstrates that the conformation of a duplex hardly affects lambda(s). Among these DNA-related systems, the effective parameter epsilon(infinity) is remarkably constant over a broad range of donor-acceptor distances.

  7. Extracting Electric Polarizabilities from Lattice QCD

    Energy Technology Data Exchange (ETDEWEB)

    Will Detmold, William Detmold, Brian Tiburzi, Andre Walker-Loud

    2009-05-01

    Charged and neutral, pion and kaon electric polarizabilities are extracted from lattice QCD using an ensemble of anisotropic gauge configurations with dynamical clover fermions. We utilize classical background fields to access the polarizabilities from two-point correlation functions. Uniform background fields are achieved by quantizing the electric field strength with the proper treatment of boundary flux. These external fields, however, are implemented only in the valence quark sector. A novel method to extract charge particle polarizabilities is successfully demonstrated for the first time.

  8. Anisotropic Effects on Magnetoelastic Transition in Magnetic Molecular Rings

    Institute of Scientific and Technical Information of China (English)

    LI Peng-Fei; CHEN Yu-Guang; CHEN Hong

    2006-01-01

    @@ We numerically study the anisotropic effects on the magnetoelastic transition in an S = 1/2 XXZ model with a finite lattice number. It is found that the order of the magnetoelastic transition is strongly affected by the anisotropy parameter A and there may exist a critical λc dividing the first-order transition and the continuous transition.

  9. An Estimation of Hybrid Quantum Mechanical Molecular Mechanical Polarization Energies for Small Molecules Using Polarizable Force-Field Approaches.

    Science.gov (United States)

    Huang, Jing; Mei, Ye; König, Gerhard; Simmonett, Andrew C; Pickard, Frank C; Wu, Qin; Wang, Lee-Ping; MacKerell, Alexander D; Brooks, Bernard R; Shao, Yihan

    2017-02-14

    In this work, we report two polarizable molecular mechanics (polMM) force field models for estimating the polarization energy in hybrid quantum mechanical molecular mechanical (QM/MM) calculations. These two models, named the potential of atomic charges (PAC) and potential of atomic dipoles (PAD), are formulated from the ab initio quantum mechanical (QM) response kernels for the prediction of the QM density response to an external molecular mechanical (MM) environment (as described by external point charges). The PAC model is similar to fluctuating charge (FQ) models because the energy depends on external electrostatic potential values at QM atomic sites; the PAD energy depends on external electrostatic field values at QM atomic sites, resembling induced dipole (ID) models. To demonstrate their uses, we apply the PAC and PAD models to 12 small molecules, which are solvated by TIP3P water. The PAC model reproduces the QM/MM polarization energy with a R(2) value of 0.71 for aniline (in 10,000 TIP3P water configurations) and 0.87 or higher for other 11 solute molecules, while the PAD model has a much better performance with R(2) values of 0.98 or higher. The PAC model reproduces reference QM/MM hydration free energies for 12 solute molecules with a RMSD of 0.59 kcal/mol. The PAD model is even more accurate, with a much smaller RMSD of 0.12 kcal/mol, with respect to the reference. This suggests that polarization effects, including both local charge distortion and intramolecular charge transfer, can be well captured by induced dipole type models with proper parametrization.

  10. Frequency-dependent local field factors in dielectric liquids by a polarizable force field and molecular dynamics simulations

    Energy Technology Data Exchange (ETDEWEB)

    Davari, Nazanin; Haghdani, Shokouh; Åstrand, Per-Olof [Department of Chemistry, Norwegian University of Science and Technology (NTNU), Trondheim (Norway)

    2015-12-31

    A force field model for calculating local field factors, i.e. the linear response of the local electric field for example at a nucleus in a molecule with respect to an applied electric field, is discussed. It is based on a combined charge-transfer and point-dipole interaction model for the polarizability, and thereby it includes two physically distinct terms for describing electronic polarization: changes in atomic charges arising from transfer of charge between the atoms and atomic induced dipole moments. A time dependence is included both for the atomic charges and the atomic dipole moments and if they are assumed to oscillate with the same frequency as the applied electric field, a model for frequency-dependent properties are obtained. Furthermore, if a life-time of excited states are included, a model for the complex frequency-dependent polariability is obtained including also information about excited states and the absorption spectrum. We thus present a model for the frequency-dependent local field factors through the first molecular excitation energy. It is combined with molecular dynamics simulations of liquids where a large set of configurations are sampled and for which local field factors are calculated. We are normally not interested in the average of the local field factor but rather in configurations where it is as high as possible. In electrical insulation, we would like to avoid high local field factors to reduce the risk for electrical breakdown, whereas for example in surface-enhanced Raman spectroscopy, high local field factors are desired to give dramatically increased intensities.

  11. 2D-Raman-THz spectroscopy: A sensitive test of polarizable water models

    Energy Technology Data Exchange (ETDEWEB)

    Hamm, Peter, E-mail: peter.hamm@chem.uzh.ch [Department of Chemistry, University of Zurich, Winterthurerstr. 190, CH-8057 Zürich (Switzerland)

    2014-11-14

    In a recent paper, the experimental 2D-Raman-THz response of liquid water at ambient conditions has been presented [J. Savolainen, S. Ahmed, and P. Hamm, Proc. Natl. Acad. Sci. U. S. A. 110, 20402 (2013)]. Here, all-atom molecular dynamics simulations are performed with the goal to reproduce the experimental results. To that end, the molecular response functions are calculated in a first step, and are then convoluted with the laser pulses in order to enable a direct comparison with the experimental results. The molecular dynamics simulation are performed with several different water models: TIP4P/2005, SWM4-NDP, and TL4P. As polarizability is essential to describe the 2D-Raman-THz response, the TIP4P/2005 water molecules are amended with either an isotropic or a anisotropic polarizability a posteriori after the molecular dynamics simulation. In contrast, SWM4-NDP and TL4P are intrinsically polarizable, and hence the 2D-Raman-THz response can be calculated in a self-consistent way, using the same force field as during the molecular dynamics simulation. It is found that the 2D-Raman-THz response depends extremely sensitively on details of the water model, and in particular on details of the description of polarizability. Despite the limited time resolution of the experiment, it could easily distinguish between various water models. Albeit not perfect, the overall best agreement with the experimental data is obtained for the TL4P water model.

  12. Effects of polarizability on the structural and thermodynamics properties of [Cnmim][Gly] ionic liquids (n = 1-4) using EEM/MM molecular dynamic simulations

    Science.gov (United States)

    Wu, Yang; Hu, Na; Yue, Lili; Wei, Lihong; Guan, Wei

    2015-02-01

    An extended electronegativity equalization method/molecular mechanics (EEM/MM) model for ionic liquids is used to investigate the structures and properties of 1-alkyl-3-methylimidazolium glycine ionic liquids [Cnmim][Gly] (n = 1-4) with alkyl substituents of different lengths. The EEM/MM model describes the electrostatic interactions of atoms and their changes in different ambient environments. This property is the most outstanding characteristic of the model. EEM parameters (i.e., valence electronegativities and valence hardness parameters) are calibrated using linear regression and least-squares methods, which can accurately predict the gas-phase properties of [Cnmim]+, [Gly]-, and [Cnmim][Gly] ion pairs. We utilize the EEM/MM force field to systematically investigate the effects of polarizability on the accuracy of [Cnmim][Gly] properties predicted through the molecular dynamic simulations. EEM/MM explicitly describes the atom-based polarizability of [Cnmim][Gly]; thus, the densities, enthalpies of vaporization, self-diffusion coefficients, and conductivities of the [Cnmim][Gly] are consistent with the experimental values. The calculated radial distribution functions provide a mechanistic understanding of the effects of polarizability on ionic aggregations in amino acid ionic liquids. The effects of alkyl chain length on the diffusion coefficient and conductivity are also discussed.

  13. Molecular Static Third-Order Polarizabilities of Carbon-Cage Fullerene and Their Correlation with Three Geometric Properties: Symmetry, Aromaticity, and Size

    Science.gov (United States)

    Moore, C. E.; Cardelino, B. H.; Frazier, D. O.; Niles, J.; Wang, X.-Q.

    1998-01-01

    The static third-order polarizabilities (gamma) of C60, C70, five isomers of C78 and two isomers of C84 were analyzed in terms of three properties, from a geometric point of view: symmetry, aromaticity and size. The polarizability values were based on the finite field approximation using a semiempirical Hamiltonian (AM1) and applied to molecular structures obtained from density functional theory calculations. Symmetry was characterized by the molecular group order. The selection of 6-member rings as aromatic was determined from an analysis of bond lengths. Maximum interatomic distance and surface area were the parameters considered with respect to size. Based on triple linear regression analysis, it was found that the static linear polarizability (alpha) and gamma in these molecules respond differently to geometrical properties: alpha depends almost exclusively on surface area while gamma is affected by a combination of number of aromatic rings, length and group order, in decreasing importance. In the case of alpha, valence electron contributions provide the same information as all-electron estimates. For gamma, the best correlation coefficients are obtained when all-electron estimates are used and when the dependent parameter is ln(gamma) instead of gamma.

  14. Molecular Static Third-Order Polarizabilities of Carbon-Cage Fullerenes and their Correlation with Three Geometric Parameters: Group Order, Aromaticity, and Size

    Science.gov (United States)

    Moore, Craig E.; Cardelino, Beatriz H.; Frazier, Donald O.; Niles, Julian; Wang, Xian-Qiang

    1997-01-01

    Calculations were performed on the valence contribution to the static molecular third-order polarizabilities (gamma) of thirty carbon-cage fullerenes (C60, C70, five isomers of C78, and twenty-three isomers of C84). The molecular structures were obtained from B3LYP/STO-3G calculations. The values of the tensor elements and an associated numerical uncertainty were obtained using the finite-field approach and polynomial expansions of orders four to eighteen of polarization versus static electric field data. The latter information was obtained from semiempirical calculations using the AM1 hamiltonian.

  15. Hydration properties of lanthanoid(III) carbonate complexes in liquid water determined by polarizable molecular dynamics simulations.

    Science.gov (United States)

    Martelli, Fausto; Jeanvoine, Yannick; Vercouter, Thomas; Beuchat, César; Vuilleumier, Rodolphe; Spezia, Riccardo

    2014-02-28

    In this work we have studied the structure and dynamics of complexes formed by three and four carbonates and a central lanthanoid(III) ion in liquid water by means of polarizable molecular dynamics simulations. With this aim we have developed a force field employing an extrapolation procedure that was previously developed for lanthanoid(III) aqua ions and then we have validated it against DFT-based data. In this way we were able to shed light on properties of the whole series, finding some similarities and differences across the series, and to help in interpreting experiments on those systems. We found that the bi-dentate tri-carbonate complexes are the most stable for all the atoms, but a variation of the number of water molecules in the first ion shell, and the associated exchange dynamics, is observed from lighter to heavier elements. On the other hand, for four-carbonate systems only one water molecule is observed in the first shell, with 10-20% probability, for La(III) and Ce(III), while for the rest of the series it seems impossible for a water molecule to enter the first ion shell in the presence of such an excess of carbonate ligands. Finally, the good performance of our extrapolation procedure, based on ionic radii, makes us confident in extending such approaches to study the structure and dynamics of other systems in solution containing Ln(III) and An(III) ions. This parametrization method results particularly useful since it does not need expensive quantum chemistry calculations for all the atoms in the series.

  16. General Formulations of Finite-field Method Classified by Symmetry for Molecular Linear and Nonlinear Polarizabilities

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    The formulations of the finite-field approach to calculate the linear and non-linear optical coefficients mi, aij, bijk and gijkl of a molecular system with different symmetries have been deduced and summarized. The possible choices of the energy sets of the 48 frequent point groups have been optimized and categorized into 11 classes. With the restriction of symmetry operators, a minimum of 9, no more than 21 energy points have to be calculated in order to determine the coefficients, except in the case of the first class to which C1 point group belongs and in which the 34 non-relative energy points selected in our uniform and general scheme are all needed. The symmetric operators that cause some of the tensor components to vanish have been demonstrated as well.

  17. Molecular dynamics study of water and water/chlorinated hydrocargon mixtures with polarizable potential models

    Energy Technology Data Exchange (ETDEWEB)

    Dang, L.X. [Pacific Northwest National Lab., Richland, WA (United States)

    1997-12-31

    A series of molecular dynamics simulations were carried out to study water and water/chlorinated hydrocarbon mixtures. The properties of water clusters containing up to six water molecules were evaluated. A prism-like structure is predicted to be lowest in energy for the (H{sub 2}O){sub 6} cluster and a cage-like structure is the second lowest in energy with the energy about 0.2 kcal/mol higher than the prism-like structure. The computed dipole moments of water molecules in clusters indicated that there is a transition from cyclic planar configurations to three dimensional structure networks. The computed thermodynamic properties for the model including the liquid density, the enthalpy of vaporization, as well as the diffusion coefficient at room temperature, are in excellent agreement with experimental values. The computed density profile of the water of liquid/valor interface shows that the interface is not sharp at a microscopic level and has a thickness of 3.2 A at 298 K. The calculated surface tension at room temperature is in reasonably agreement with the corresponding experimental data. The computed average dipole moments of water molecules near the interface are close to their gas phase values. The thermodynamic and structural properties of water/chlorinated hydrocarbon mixtures as a function of mole fraction were evaluated.

  18. The structure of molten CuCl: Reverse Monte Carlo modeling with high-energy X-ray diffraction data and molecular dynamics of a polarizable ion model

    Science.gov (United States)

    Alcaraz, Olga; Trullàs, Joaquim; Tahara, Shuta; Kawakita, Yukinobu; Takeda, Shin'ichi

    2016-09-01

    The results of the structural properties of molten copper chloride are reported from high-energy X-ray diffraction measurements, reverse Monte Carlo modeling method, and molecular dynamics simulations using a polarizable ion model. The simulated X-ray structure factor reproduces all trends observed experimentally, in particular the shoulder at around 1 Å-1 related to intermediate range ordering, as well as the partial copper-copper correlations from the reverse Monte Carlo modeling, which cannot be reproduced by using a simple rigid ion model. It is shown that the shoulder comes from intermediate range copper-copper correlations caused by the polarized chlorides.

  19. Static and dynamic polarizability and the Stark and blackbody-radiation frequency shifts of the molecular hydrogen ions H2+, HD+, and D2+

    Science.gov (United States)

    Schiller, S.; Bakalov, D.; Bekbaev, A. K.; Korobov, V. I.

    2014-05-01

    We calculate the dc Stark effect for three molecular hydrogen ions in the nonrelativistic approximation. The effect is calculated both in dependence on the rovibrational state and in dependence on the hyperfine state. We discuss special cases and approximations. We also calculate the ac polarizabilities for several rovibrational levels and therefrom evaluate accurately the blackbody radiation shift, including the effects of excited electronic states. The results enable the detailed evaluation of certain systematic shifts of the transitions frequencies for the purpose of ultrahigh-precision optical, microwave, or radio-frequency spectroscopy in ion traps.

  20. Electronic absorption spectra of pyridine and nicotine in aqueous solution with a combined molecular dynamics and polarizable QM/MM approach.

    Science.gov (United States)

    Pagliai, Marco; Mancini, Giordano; Carnimeo, Ivan; De Mitri, Nicola; Barone, Vincenzo

    2017-03-05

    The electronic absorption spectra of pyridine and nicotine in aqueous solution have been computed using a multistep approach. The computational protocol consists in studying the solute solvation with accurate molecular dynamics simulations, characterizing the hydrogen bond interactions, and calculating electronic transitions for a series of configurations extracted from the molecular dynamics trajectories with a polarizable QM/MM scheme based on the fluctuating charge model. Molecular dynamics simulations and electronic transition calculations have been performed on both pyridine and nicotine. Furthermore, the contributions of solute vibrational effect on electronic absorption spectra have been taken into account in the so called vertical gradient approximation. © 2016 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc.

  1. Rotating Magnetocaloric Effect in an Anisotropic Molecular Dimer.

    Science.gov (United States)

    Lorusso, Giulia; Roubeau, Olivier; Evangelisti, Marco

    2016-03-01

    In contrast to the mainstream research on molecular refrigerants that seeks magnetically isotropic molecules, we show that the magnetic anisotropy of dysprosium acetate tetrahydrate, [{Dy(OAc)3 (H2 O)2}2]⋅4 H2O (1), can be efficiently used for cooling below liquid-helium temperature. This is attained by rotating aligned single-crystal samples in a constant applied magnetic field. The envisioned advantages are fast cooling cycles and potentially compact refrigerators.

  2. Static dipole polarizabilities of Scn (n≤15) clusters

    Institute of Scientific and Technical Information of China (English)

    Li Xi-Bo; Wang Hong-Yan; Luo Jiang-Shan; Guo Yun-Dong; Wu Wei-Dong; Tang Yong-Jian

    2009-01-01

    The static dipole polarizabilities of scandium clusters with up to 15 atoms are determined by using the numerically finite field method in the framework of density functional theory. The electronic effects on the polarizabilities are investigated for the scandium clusters.We examine a large highest occupied molecular orbital-the lowest occupied molecular orbital (HOMO-LUMO) gap of a scandium cluster usually corresponds to a large dipole moment.The static polarizability per atom decreases slowly and exhibits local minimum with increasing cluster size.The polarizability anisotropy and the ratio of mean static polarizability to the HOMO-LUMO gap can also reflect the cluster stability.The polarizability of the scandium cluster is partially related to the HOMO-LUMO gap and is also dependent on geometrical characteristics.A strong correlation between the polarizability and ionization energy is observed.

  3. Ionization Energies, Electron Affinities, and Polarization Energies of Organic Molecular Crystals: Quantitative Estimations from a Polarizable Continuum Model (PCM)–Tuned Range-Separated Density Functional Approach

    KAUST Repository

    Sun, Haitao

    2016-05-16

    We propose a new methodology for the first-principles description of the electronic properties relevant for charge transport in organic molecular crystals. This methodology, which is based on the combination of a non-empirical, optimally tuned range-separated hybrid functional with the polarizable continuum model, is applied to a series of eight representative molecular semiconductor crystals. We show that it provides ionization energies, electron affinities, and transport gaps in very good agreement with experimental values as well as with the results of many-body perturbation theory within the GW approximation at a fraction of the computational costs. Hence, this approach represents an easily applicable and computationally efficient tool to estimate the gas-to-crystal-phase shifts of the frontier-orbital quasiparticle energies in organic electronic materials.

  4. Conformational analysis of a polyconjugated protein-binding ligand by joint quantum chemistry and polarizable molecular mechanics. Addressing the issues of anisotropy, conjugation, polarization, and multipole transferability.

    Science.gov (United States)

    Goldwaser, Elodie; de Courcy, Benoit; Demange, Luc; Garbay, Christiane; Raynaud, Françoise; Hadj-Slimane, Reda; Piquemal, Jean-Philip; Gresh, Nohad

    2014-11-01

    We investigate the conformational properties of a potent inhibitor of neuropilin-1, a protein involved in cancer processes and macular degeneration. This inhibitor consists of four aromatic/conjugated fragments: a benzimidazole, a methylbenzene, a carboxythiourea, and a benzene-linker dioxane, and these fragments are all linked together by conjugated bonds. The calculations use the SIBFA polarizable molecular mechanics procedure. Prior to docking simulations, it is essential to ensure that variations in the ligand conformational energy upon rotations around its six main-chain torsional bonds are correctly represented (as compared to high-level ab initio quantum chemistry, QC). This is done in two successive calibration stages and one validation stage. In the latter, the minima identified following independent stepwise variations of each of the six main-chain torsion angles are used as starting points for energy minimization of all the torsion angles simultaneously. Single-point QC calculations of the minimized structures are then done to compare their relative energies ΔE conf to the SIBFA ones. We compare three different methods of deriving the multipoles and polarizabilities of the central, most critical moiety of the inhibitor: carboxythiourea (CTU). The representation that gives the best agreement with QC is the one that includes the effects of the mutual polarization energy E pol between the amide and thioamide moieties. This again highlights the critical role of this contribution. The implications and perspectives of these findings are discussed.

  5. X-ray Birefringence Imaging of Materials with Anisotropic Molecular Dynamics.

    Science.gov (United States)

    Palmer, Benjamin A; Edwards-Gau, Gregory R; Kariuki, Benson M; Harris, Kenneth D M; Dolbnya, Igor P; Collins, Stephen P; Sutter, John P

    2015-02-05

    The X-ray birefringence imaging (XBI) technique, reported very recently, is a sensitive tool for spatially resolved mapping of the local orientational properties of anisotropic materials. In this paper, we report the first XBI measurements on materials that undergo anisotropic molecular dynamics. Using incident linearly polarized X-rays with energy close to the Br K-edge, the X-ray birefringence is dictated by the orientational properties of the C-Br bonds in the material. We focus on two materials (urea inclusion compounds containing 1,8-dibromooctane and 1,10-dibromodecane guest molecules) for which the reorientational dynamics of the brominated guest molecules (and hence the reorientational dynamics of the C-Br bonds) are already well characterized by other experimental techniques. The XBI results demonstrate clearly that, for the anisotropic molecular dynamics in these materials, the effective X-ray optic axis for the X-ray birefringence phenomenon is the time-averaged resultant of the orientational distribution of the C-Br bonds.

  6. Anisotropic mechanoresponse of energetic crystallites: a quantum molecular dynamics study of nano-collision

    Science.gov (United States)

    Li, Ying; Kalia, Rajiv K.; Misawa, Masaaki; Nakano, Aiichiro; Nomura, Ken-Ichi; Shimamura, Kohei; Shimojo, Fuyuki; Vashishta, Priya

    2016-05-01

    At the nanoscale, chemistry can happen quite differently due to mechanical forces selectively breaking the chemical bonds of materials. The interaction between chemistry and mechanical forces can be classified as mechanochemistry. An example of archetypal mechanochemistry occurs at the nanoscale in anisotropic detonating of a broad class of layered energetic molecular crystals bonded by inter-layer van der Waals (vdW) interactions. Here, we introduce an ab initio study of the collision, in which quantum molecular dynamic simulations of binary collisions between energetic vdW crystallites, TATB molecules, reveal atomistic mechanisms of anisotropic shock sensitivity. The highly sensitive lateral collision was found to originate from the twisting and bending to breaking of nitro-groups mediated by strong intra-layer hydrogen bonds. This causes the closing of the electronic energy gap due to an inverse Jahn-Teller effect. On the other hand, the insensitive collisions normal to multilayers are accomplished by more delocalized molecular deformations mediated by inter-layer interactions. Our nano-collision studies provide a much needed atomistic understanding for the rational design of insensitive energetic nanomaterials and the detonation synthesis of novel nanomaterials.At the nanoscale, chemistry can happen quite differently due to mechanical forces selectively breaking the chemical bonds of materials. The interaction between chemistry and mechanical forces can be classified as mechanochemistry. An example of archetypal mechanochemistry occurs at the nanoscale in anisotropic detonating of a broad class of layered energetic molecular crystals bonded by inter-layer van der Waals (vdW) interactions. Here, we introduce an ab initio study of the collision, in which quantum molecular dynamic simulations of binary collisions between energetic vdW crystallites, TATB molecules, reveal atomistic mechanisms of anisotropic shock sensitivity. The highly sensitive lateral collision

  7. Molecular Location Sensing Approach by Anisotropic Magnetism of an Endohedral Metallofullerene.

    Science.gov (United States)

    Takano, Yuta; Tashita, Ryo; Suzuki, Mitsuaki; Nagase, Shigeru; Imahori, Hiroshi; Akasaka, Takeshi

    2016-06-29

    Location recognition at the molecular scale provides valuable information about the nature of functional molecular materials. This study presents a novel location sensing approach based on an endohedral metallofullerene, Ce@C82, using its anisotropic magnetic properties, which lead to temperature-dependent paramagnetic shifts in (1)H NMR spectra. Five site-isomers of Ce@C82CH2-3,5-C6H3Me2 were synthesized to demonstrate the spatial sensing ability of Ce@C82. Single-crystal structures, absorption spectra, and density functional theory calculations were used to select the plausible addition positions in the radical coupling reaction, which preferentially happens on the carbon atoms with high electron density of the singly occupied molecular orbital (SOMO) and positive charge. Temperature-dependent NMR measurements demonstrated unique paramagnetic shifts of the (1)H peaks, which were derived from the anisotropic magnetism of the f-electron in the Ce atom of the isomers. It was found that the magnetic anisotropy axes can be easily predicted by theoretical calculations using the Gaussian 09 package. Further analysis revealed that the temperature-dependent trend in the shifts is clearly predictable from the distance and relative position of the proton from the Ce atom. Hence, the Ce-encapsulated metallofullerene Ce@C82 can provide spatial location information about nearby atoms through the temperature-dependent paramagnetic shifts of its NMR signals. It can act as a molecular probe for location sensing by utilizing the anisotropic magnetism of the encapsulated Ce atom. The potentially low toxicity and stability of the endohedral fullerene would make Ce@C82 suitable for applications in biology and material science.

  8. Quantum-chemistry based calibration of the alkali metal cation series (Li(+)-Cs(+)) for large-scale polarizable molecular mechanics/dynamics simulations.

    Science.gov (United States)

    Dudev, Todor; Devereux, Mike; Meuwly, Markus; Lim, Carmay; Piquemal, Jean-Philip; Gresh, Nohad

    2015-02-15

    The alkali metal cations in the series Li(+)-Cs(+) act as major partners in a diversity of biological processes and in bioinorganic chemistry. In this article, we present the results of their calibration in the context of the SIBFA polarizable molecular mechanics/dynamics procedure. It relies on quantum-chemistry (QC) energy-decomposition analyses of their monoligated complexes with representative O-, N-, S-, and Se- ligands, performed with the aug-cc-pVTZ(-f) basis set at the Hartree-Fock level. Close agreement with QC is obtained for each individual contribution, even though the calibration involves only a limited set of cation-specific parameters. This agreement is preserved in tests on polyligated complexes with four and six O- ligands, water and formamide, indicating the transferability of the procedure. Preliminary extensions to density functional theory calculations are reported.

  9. Incorporating Phase-Dependent Polarizability in Non-Additive Electrostatic Models for Molecular Dynamics Simulations of the Aqueous Liquid-Vapor Interface.

    Science.gov (United States)

    Bauer, Brad A; Warren, G Lee; Patel, Sandeep

    2009-02-10

    We discuss a new classical water force field that explicitly accounts for differences in polarizability between liquid and vapor phases. The TIP4P-QDP (4-point transferable intermolecular potential with charge dependent-polarizability) force field is a modification of the original TIP4P-FQ fluctuating charge water force field of Rick et al.(1) that self-consistently adjusts its atomic hardness parameters via a scaling function dependent on the M-site charge. The electronegativity (χ) parameters are also scaled in order to reproduce condensed-phase dipole moments of comparable magnitude to TIP4P-FQ. TIP4P-QDP is parameterized to reproduce experimental gas-phase and select condensed-phase properties. The TIP4P-QDP water model possesses a gas phase polarizability of 1.40 Å(3) and gas-phase dipole moment of 1.85 Debye, in excellent agreement with experiment and high-level ab initio predictions. The liquid density of TIP4P-QDP is 0.9954(±0.0002) g/cm(3) at 298 K and 1 atmosphere, and the enthalpy of vaporization is 10.55(±0.12) kcal/mol. Other condensed-phase properties such as the isobaric heat capacity, isothermal compressibility, and diffusion constant are also calculated within reasonable accuracy of experiment and consistent with predictions of other current state-of-the-art water force fields. The average molecular dipole moment of TIP4P-QDP in the condensed phase is 2.641(±0.001) Debye, approximately 0.02 Debye higher than TIP4P-FQ and within the range of values currently surmised for the bulk liquid. The dielectric constant, ε = 85.8 ± 1.0, is 10% higher than experiment. This is reasoned to be due to the increase in the condensed phase dipole moment over TIP4P-FQ, which estimates ε remarkably well. Radial distribution functions for TIP4P-QDP and TIP4P-FQ show similar features, with TIP4P-QDP showing slightly reduced peak heights and subtle shifts towards larger distance interactions. Since the greatest effects of the phase-dependent polarizability are

  10. Anisotropic mechanoresponse of energetic crystallites: a quantum molecular dynamics study of nano-collision.

    Science.gov (United States)

    Li, Ying; Kalia, Rajiv K; Misawa, Masaaki; Nakano, Aiichiro; Nomura, Ken-Ichi; Shimamura, Kohei; Shimojo, Fuyuki; Vashishta, Priya

    2016-05-14

    At the nanoscale, chemistry can happen quite differently due to mechanical forces selectively breaking the chemical bonds of materials. The interaction between chemistry and mechanical forces can be classified as mechanochemistry. An example of archetypal mechanochemistry occurs at the nanoscale in anisotropic detonating of a broad class of layered energetic molecular crystals bonded by inter-layer van der Waals (vdW) interactions. Here, we introduce an ab initio study of the collision, in which quantum molecular dynamic simulations of binary collisions between energetic vdW crystallites, TATB molecules, reveal atomistic mechanisms of anisotropic shock sensitivity. The highly sensitive lateral collision was found to originate from the twisting and bending to breaking of nitro-groups mediated by strong intra-layer hydrogen bonds. This causes the closing of the electronic energy gap due to an inverse Jahn-Teller effect. On the other hand, the insensitive collisions normal to multilayers are accomplished by more delocalized molecular deformations mediated by inter-layer interactions. Our nano-collision studies provide a much needed atomistic understanding for the rational design of insensitive energetic nanomaterials and the detonation synthesis of novel nanomaterials.

  11. Finite-field Calculations of Molecular Polarizabilities Using Field-Induced Polarization Functions: Second- and Third-order Perturbation Correlation Corrections to the Coupled Hartree-Fock Polarizability of H2O

    Science.gov (United States)

    Langhoff, S. R.; Scott, W. R.; Suzuki, N.; Chong, D. P.

    1979-01-01

    Ordinary Rayleigh-Schroudinger perturbation theory with Moller-Plesset (RSMP) partitioning is used to calculate second- and third-order correlation corrections to the CHF polarizability and dipole moment of the water molecule by a finite-field procedure. Pade approximants are found to be useful in accelerating the convergence of the property perturbation expansions. Field-induced polarization functions suitable for polarizability calculations are determined. The average polarizability calculated, neglecting vibrational averaging, with Dunning's (9s5p/4s-4s2p/2s) contracted GTO basis set augmented by field-induced lslp2d/lp polarization functions is within 3 per cent of the experimental result. Correlation corrections to the dipole moment and polarizability of the water molecule calculated by the finite-field RSMP and single + double excitation CI(SDCI) methods for the same basis set are found to be in close agreement. The RSMP approach has the advantages of being size-consistent and of being capable of greater efficiency than the SCDI method. Comparative calculations carried out using Epstein-Nesbet partitioning show that through third order RSEN correlation perturbation expansions for the dipole moment and polarizability are less rapidly convergent than RSMP expansions. However, reasonable accord with RSMP results can be achieved by using Pade approximants to accelerate the convergence of RSEN energy perturbation expansions. The convergence of RSMP property correlation expansions based on the zeroth-order uncoupled-Hartree-Fock (UCHF) and coupled-Hartree-Fock (CHF) approximations are compared through third order. Whereas the CHF + RSMP expansions are for practical purposes fully converged, the UCHF + RSMP expansions are not adequately converged.

  12. Inhibited, Explosive and Anisotropic Relaxation in a Gas of Molecular Super-Rotors

    CERN Document Server

    Khodorkovsky, Yuri; Hartmann, Jean-Michel; Averbukh, Ilya Sh

    2015-01-01

    Recently, several femtosecond laser techniques have been developed that are capable of bringing gas molecules to extremely fast rotation in a very short time, while keeping their translational motion intact and relatively slow. We investigate collisional equilibration dynamics of this new state of molecular gases, and find that it follows a remarkable generic scenario. The route to equilibrium starts with a durable metastable 'gyroscopic stage', in the course of which the molecules maintain their fast rotation and orientation of the angular momentum through many collisions. The inhibited rotational-translational relaxation is characterized by a persistent anisotropy in the molecular angular distribution, and is manifested in the long-lasting optical birefringence, and anisotropic diffusion in the gas. After a certain induction time, the 'gyroscopic stage' is abruptly terminated by a self-accelerating explosive rotational-translational energy exchange leading the gas towards the final thermal equilibrium. We i...

  13. Molecule-specific determination of atomic polarizabilities with the polarizable atomic multipole model.

    Science.gov (United States)

    Woo Kim, Hyun; Rhee, Young Min

    2012-07-30

    Recently, many polarizable force fields have been devised to describe induction effects between molecules. In popular polarizable models based on induced dipole moments, atomic polarizabilities are the essential parameters and should be derived carefully. Here, we present a parameterization scheme for atomic polarizabilities using a minimization target function containing both molecular and atomic information. The main idea is to adopt reference data only from quantum chemical calculations, to perform atomic polarizability parameterizations even when relevant experimental data are scarce as in the case of electronically excited molecules. Specifically, our scheme assigns the atomic polarizabilities of any given molecule in such a way that its molecular polarizability tensor is well reproduced. We show that our scheme successfully works for various molecules in mimicking dipole responses not only in ground states but also in valence excited states. The electrostatic potential around a molecule with an externally perturbing nearby charge also exhibits a near-quantitative agreement with the reference data from quantum chemical calculations. The limitation of the model with isotropic atoms is also discussed to examine the scope of its applicability.

  14. Polarizable Site Charge Model at Liquid/Solid Interfaces for Describing Surface Polarity: Application to Structure and Molecular Dynamics of Water/Rutile TiO2(110) Interface.

    Science.gov (United States)

    Nakamura, Hisao; Ohto, Tatsuhiko; Nagata, Yuki

    2013-02-12

    We present a novel scheme to construct a polarizable force field for liquid/solid interfaces, which takes into account the effect of the surface polarity induced by liquid-solid interactions explicitly. We extend the charge response kernel (CRK) method for molecules to solid surfaces by introducing the surface CRK. The CRK parameters are systematically determined by the first-principles calculations in the slab model with the dipole-correction method. Our methodology is applied to the water/clean rutile TiO2(110) interface. Structures and induced charges of a single water molecule attached to the TiO2 surface optimized by our polarizable force field show good agreement with those predicted by the first-principles calculations. Further, we carried out MD simulations for the liquid water/TiO2 interface and found three stable structures of water attached to the TiO2 surface. Two of them are predicted by both the polarizable and the nonpolarizable force fields, while the polarizable force field model predicts a structure of water with the hydrogen and oxygen atoms interacting with the oxygen atom of the surface TiO2 and the hydrogen atom of the other water molecule, respectively, which was reported by the previous first-principles MD simulation. This indicates that the dipole moments of water and TiO2 induced by the water-TiO2 interactions have significant impact on molecular conformations of the water/TiO2 interface.

  15. Spin polarizability of hyperons

    Indian Academy of Sciences (India)

    K B Vijaya Kumar

    2014-11-01

    We review the recent progress of the theoretical understanding of spin polarizabilities of the hyperon in the framework of (3) heavy baryon chiral perturbation theory (HBChPT). We present the results of a systematic leading-order calculation of hyperon Compton scattering and extract the forward spin polarizability (0) of hyperons. The results obtained for $_0$ in the case of nucleons agree with the known results of (2) HBChPT when kaon loops are not considered.

  16. Pseudo-molecular approach for the elastic constants of nematic liquid crystals interacting via anisotropic dispersion forces

    Energy Technology Data Exchange (ETDEWEB)

    Simonário, P.S., E-mail: simonario@gmail.com [Departamento de Física, Universidade Estadual de Maringá, Avenida Colombo, 5790, 87020-900 Maringá, Paraná (Brazil); Freire, F.C.M.; Evangelista, L.R. [Departamento de Física, Universidade Estadual de Maringá, Avenida Colombo, 5790, 87020-900 Maringá, Paraná (Brazil); Teixeira-Souza, R.T. [Universidade Tecnológica Federal do Paraná – Câmpus Apucarana, Rua Marcílio Dias, 635, 86812-460 Apucarana, Paraná (Brazil)

    2014-01-17

    The bulk and the surface-like elastic constants of a nematic liquid crystal are calculated for an ensemble of particles interacting via anisotropic dispersion forces using the pseudo-molecular method. The geometrical anisotropy of the molecules is also taken into account in the calculations by choosing a molecular volume of ellipsoidal shape. Analytical expressions for the elastic constants are obtained as a function of the eccentricity in the molecular volume shape. The method allows one to explore the dependence on the molecular orientation with respect to the intermolecular vector by analyzing the magnitude and the behaviour of macroscopic elastic parameters defining the nematic phase.

  17. Nuclear Magnetic Shielding Constants from Quantum Mechanical/Molecular Mechanical Calculations Using Polarizable Embedding: Role of the Embedding Potential

    DEFF Research Database (Denmark)

    Steinmann, Casper; Olsen, Jógvan Magnus Haugaard; Kongsted, Jacob

    2014-01-01

    shielding constants of both acrolein and acetone solvated in water are based on a number of snapshots extracted from classical molecular dynamics simulations. We focus on the carbonyl chromophore in both molecules, which shows large solvation effects, and we study the convergence of shielding constants...

  18. Effects of polarizability on the structural and thermodynamics properties of [C{sub n}mim][Gly] ionic liquids (n = 1–4) using EEM/MM molecular dynamic simulations

    Energy Technology Data Exchange (ETDEWEB)

    Wu, Yang; Hu, Na; Yue, Lili; Wei, Lihong; Guan, Wei [Key Laboratory of Green Synthesis and Preparative Chemistry of Advanced Materials, College of Chemistry, Liaoning University, Shenyang 110036 (China)

    2015-02-14

    An extended electronegativity equalization method/molecular mechanics (EEM/MM) model for ionic liquids is used to investigate the structures and properties of 1-alkyl-3-methylimidazolium glycine ionic liquids [C{sub n}mim][Gly] (n = 1–4) with alkyl substituents of different lengths. The EEM/MM model describes the electrostatic interactions of atoms and their changes in different ambient environments. This property is the most outstanding characteristic of the model. EEM parameters (i.e., valence electronegativities and valence hardness parameters) are calibrated using linear regression and least-squares methods, which can accurately predict the gas-phase properties of [C{sub n}mim]{sup +}, [Gly]{sup −}, and [C{sub n}mim][Gly] ion pairs. We utilize the EEM/MM force field to systematically investigate the effects of polarizability on the accuracy of [C{sub n}mim][Gly] properties predicted through the molecular dynamic simulations. EEM/MM explicitly describes the atom-based polarizability of [C{sub n}mim][Gly]; thus, the densities, enthalpies of vaporization, self-diffusion coefficients, and conductivities of the [C{sub n}mim][Gly] are consistent with the experimental values. The calculated radial distribution functions provide a mechanistic understanding of the effects of polarizability on ionic aggregations in amino acid ionic liquids. The effects of alkyl chain length on the diffusion coefficient and conductivity are also discussed.

  19. The First Molecular Electronic Hyperpolarizabilities of Highly Polarizable Organic Molecules: 2,6-Di-tert-butylindoanilines

    OpenAIRE

    Marder, Seth R.; Cheng, Lap-Tak; Tiemann, Bruce G.

    1992-01-01

    The first molecular hyperpolarizabilities (β) of a series of 2,6-di-tert-butylindoanilines, measured by electric-field-induced second harmonic generation are somewhat more sensitive to donor strength than was found for analogously substituted nitrostilbenes, and dimethylindoaniline has a β roughly twice that of its 2,6 di-tert-butylated analogue, measured in chloroform; solvatochromic measurements on the former compound suggest that this decrease in hyperpolarizability is consistent with a bo...

  20. The polarizabilities of neon

    Science.gov (United States)

    Taylor, Peter R.; Lee, Timothy J.; Rice, Julia E.; Almlof, Jan

    1989-01-01

    The static dipole polarizability, second hyperpolarizability, quadrupole polarizability and dipole-dipole-quadrupole hyperpolarizability for the Ne atom are computed, using large Gaussian basis sets and coupled cluster wavefunctions. Correlation effects are substantial, ranging from 15 percent for the dipole polarizability to 40 percent for the second hyperpolarizability. It is confirmed by explicit calculation earlier hypotheses that g-type and higher angular momentum functions and core correlation effects make almost no contribution to these properties in Ne. Triple excitations, on the other hand, are very important, accounting for as much as 25 percent of the correlation contribution to the second hyperpolarizability. The best estimate of the second hyperpolarizability is 119 + or - 4 au, in good agreement with the recent calculations of Maroulis and Thakkar (1989) and the latest experimental result of Shelton (1989).

  1. Neutron electric polarizability

    CERN Document Server

    Alexandru, Andrei

    2009-01-01

    We use the background field method to extract the "connected" piece of the neutron electric polarizability. We present results for quenched simulations using both clover and Wilson fermions and discuss our experience in extracting the mass shifts and the challenges we encountered when we lowered the quark mass. For the neutron we find that as the pion mass is lowered below $500\\MeV$, the polarizability starts rising in agreement with predictions from chiral perturbation theory. For our lowest pion mass, $m_\\pi=320\\MeV$, we find that $\\alpha_n = 3.8(1.3)\\times 10^{-4}\\fm^3$, which is still only one third of the experimental value. We also present results for the neutral pion; we find that its polarizability turns negative for pion masses smaller than $500\\MeV$ which is puzzling.

  2. Anisotropic surface functionalization of Au nanorods driven by molecular architecture and curvature effects.

    Science.gov (United States)

    Solveyra, Estefania Gonzalez; Tagliazucchi, Mario; Szleifer, Igal

    2016-10-06

    This work suggests a novel strategy to coat the caps and body of Au-nanorods (Au-NRs) with end-grafted polymer layers of different compositions by taking advantage of the different curvature of these two regions. A molecular theory was used to theoretically investigate the effect of local curvature and molecular architecture (intramolecular connectivity of the monomers) on the adsorption of polymer mixtures on cylindrical (Au-NR body) and spherical (Au-NR caps) surfaces. The adsorption process was systematically studied as a function of the backbone length, number and position of branches, quality of the solvent and total number of monomers of the polymer molecules in the mixture. The balance between repulsive forces and polymer-surface and polymer-polymer attractions governs the amount and composition of the adsorbed layer. This balance is in turn modulated by the architecture of the polymers, the curvature of the surface and the competition between the different polymers in the mixture for the available area. As a result, the equilibrium composition of the polymer layer on spheres and cylinders of the same radius differs, and in turn departs from that of the bulk solution. Curvature plays a major role: the available volume at a given distance from the surface is larger for spherical surfaces than for cylindrical ones, therefore the surface density of the bulkier (more branched) polymer in the mixture is larger on the Au-NR caps than on the Au-NR body. These results suggest that the combination of curvature at the nanoscale and tailored molecular architecture can confer anisotropic nanoparticles with spatially enriched domains and, therefore, lead to nanoconstructs with directional chemical interactions.

  3. Polarizability Measurements at MAMI

    Science.gov (United States)

    Hornidge, David; A2 Collaboration at MAMI Collaboration

    2017-01-01

    A central problem of modern physics research is the solution to QCD in the non-perturbative regime. One method of testing QCD in this low-energy region is by measuring certain structure constants of hadrons-called polarizabilities-that show particular promise of allowing a direct connection to the underlying quark/gluon dynamics through comparison to modern QCD-inspired model calculations, and to solutions of QCD done computationally on the lattice. This talk will give an overview of recent and upcoming measurements to obtain the polarizabilities of both the proton and neutron.

  4. Anisotropic compressive response of Stone-Thrower-Wales defects in graphene: A molecular dynamics study

    Science.gov (United States)

    Rajasekaran, G.; Parashar, Avinash

    2016-09-01

    The mechanical properties of graphene sheet can be tailored with the help of topological defects. In this research article, the effects of Stone-Thrower-Wales (STW) defects on the mechanical properties of graphene sheet was investigated with the help of molecular dynamics based simulations. Authors has made an attempt to analyse the stress field developed in and around the vicinity of defect due to bond reorientation and further systematic evaluation has been carried out to study the effect of these stress fields against the applied axial compressive load. The results obtained with the pristine graphene were made to compare with the available open literature and the results were reported to be in good agreement with theoretical and experimental data. It was predicted that graphene with STW defect cannot able to bear compressive strength in zigzag direction, whereas on the other hand it was predicted that graphene sheet containing STW defect can bear higher compressive load in armchair direction, which shows an anisotropic response of STW defects in graphene. From the obtained results it can be observed that orientation of STW defects and the loading direction plays an important role to alter the strength of graphene under axial compression.

  5. Polarizable protein packing

    KAUST Repository

    Ng, Albert H.

    2011-01-24

    To incorporate protein polarization effects within a protein combinatorial optimization framework, we decompose the polarizable force field AMOEBA into low order terms. Including terms up to the third-order provides a fair approximation to the full energy while maintaining tractability. We represent the polarizable packing problem for protein G as a hypergraph and solve for optimal rotamers with the FASTER combinatorial optimization algorithm. These approximate energy models can be improved to high accuracy [root mean square deviation (rmsd) < 1 kJ mol -1] via ridge regression. The resulting trained approximations are used to efficiently identify new, low-energy solutions. The approach is general and should allow combinatorial optimization of other many-body problems. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011 Copyright © 2011 Wiley Periodicals, Inc.

  6. Polarizability effect in metallic clusters

    Indian Academy of Sciences (India)

    Ş Şentürk; K Harigaya; O Özsoy

    2006-03-01

    Langevin approach implemented in the inelastic cross-sections measured for the low-energy electrons colliding with metallic clusters points out that statical form of the polarizability dominate at energies less than 1.25 eV. The dynamical form comes into play at energies around 1.3 eV. The form of the polarizabilities indicates that polarizability of the metallic clusters is energy-dependent.

  7. Comparison of polarizable continuum model and quantum mechanics/molecular mechanics solute electronic polarization: study of the optical and magnetic properties of diazines in water.

    Science.gov (United States)

    Manzoni, Vinícius; Lyra, Marcelo L; Coutinho, Kaline; Canuto, Sylvio

    2011-10-14

    A combination of the polarizable continuum model (PCM) and the hybrid quantum mechanics/molecular mechanics (QM/MM) methodology, PCM-MM/QM, is used to include the solute electronic polarization and then study the solvent effects on the low-lying n→π(∗) excitation energy and the (15)N nuclear magnetic shielding of pyrazine and pyridazine in aqueous environment. The results obtained with PCM-MM/QM are compared with two other procedures, i.e., the conventional PCM and the iterative and sequential QM/MM (I-QM/MM). The QM calculations are made using density functional theory in the three procedures. For the excitation energies, the time-dependent B3LYP/6-311+G(d) model is used. For the magnetic shielding, the B3LYP/aug-pcS2(N)/pcS2(C,O,H) is used with the gauge-including atomic orbitals. In both cases, i.e., PCM-MM/QM and I-QM/MM, that use a discrete model of the solvent, the solute is surrounded by a first shell of explicit water molecules embedded by an electrostatic field of point charges for the outer shells. The best results are obtained including 28 explicit water molecules for the spectral calculations and 9 explicit water molecules for the magnetic shielding. Using the PCM-MM/QM methodology the results for the n→π(∗) excitation energies of pyridazine and pyrazine are 32,070 ± 80 cm(-1) and 32,675 ± 60 cm(-1), respectively, in good agreement with the corresponding I-MM/QM results of 32,540 ± 80 cm(-1) and 32,710 ± 60 cm(-1) and the experimental results of 33,450-33,580 cm(-1) and 32,700-33,300 cm(-1). For the (15)N magnetic shielding, the corresponding numbers for the gas-water shifts obtained with PCM-MM/QM are 47.4 ± 1.3 ppm for pyridazine and 19.7 ± 1.1 ppm for pyrazine, compared with the I-QM/MM values of 53.4 ± 1.3 ppm and 19.5 ± 1.2 ppm and the experimental results of 42-54 ppm and 17-22 ppm, respectively. The agreement between the two procedures is found to be very good and both are in agreement with the experimental values. PCM

  8. Photoinduced switching to metallic states in the two-dimensional organic Mott insulator dimethylphenazine-tetrafluorotetracyanoquinodimethane with anisotropic molecular stacks

    Science.gov (United States)

    Matsuzaki, Hiroyuki; Ohkura, Masa-aki; Ishige, Yu; Nogami, Yoshio; Okamoto, Hiroshi

    2015-06-01

    A photoinduced phase transition was investigated in an organic charge-transfer (CT) complex M2P -TCNQ F4 , [M2P : 5,10-dihydro-5,10-dimethylphenazine, donor (D) molecule; TCNQ F4 : 2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane, acceptor (A) molecule] by means of femtosecond pump-probe reflection spectroscopy. This is an ionic compound and has a peculiar two-dimensional (2D) molecular arrangement; the same A (or D) molecules arrange along the [100] direction, and A and D molecules alternately arrange along the [111] direction. It results in a strongly anisotropic two-dimensional electronic structure. This compound shows a structural and magnetic phase transition at 122 K below which the two neighboring molecules are dimerized along both the [100] and [111] directions. We demonstrate that two kinds of photoinduced phase transitions occur by irradiation of a femtosecond laser pulse; in the high-temperature lattice-uniform phase, a quasi-one-dimensional (1D) metallic state along the AA(DD) stack is generated, and in the low-temperature lattice-dimerized phase, a quasi-2D metallic state is initially produced and molecular dimerizations are subsequently released. Mixed-stack CT compounds consisting of DA stacks are generally insulators or semiconductors in the ground state. Here, such a dynamical metallization in the DA stack is demonstrated. The release of the dimerizations drives several kinds of coherent oscillations which play an important role in the stabilization of the lattice-dimerized phase. The mechanisms of those photoinduced phase transitions are discussed in terms of the magnitudes of the anisotropic bandwidths and molecular dimerizations along two different directions of the molecular stacks.

  9. Molecular polarizability effect index and boiling point of aliphatic aldehydes and alkanones%分子极化效应指数与脂肪族醛酮的沸点

    Institute of Scientific and Technical Information of China (English)

    张秀利; 汪勇先; 林英武; 李俊玲

    2003-01-01

    Based on the molecular polarizabihty effect index,a formula of three parameters was proposed to calculate the boiling point of aliphatic aldehydes and alkanones. ln(820.5 - Tb) = 6.38330- 1.37357 × 10-1 Nc + 5.39350ΔEPI + 8.02603 × 10-2N Where the Nc is the effective length of carbon chain of alkyl group in the aliphatic aldehydes and alkanones. The ΔPEI is the polarizability effect index difference between the corresponding branched and normal alkyl isomer containing the same carbon atom number, which expressed the effcet of carbonyl group on the boiling point of aliphatic aldehydes and alkanones. N is the carbon numbers of aliphatic aldehydes and alkanones.

  10. Nucleon Polarizibilities for Virtual Photons

    CERN Document Server

    Edelmann, J; Piller, G; Weise, W

    1998-01-01

    We generalize the sum rules for the nucleon electric plus magnetic polarizability $\\Sigma=\\alpha+\\beta$ and for the nucleon spin-polarizability sections are represented in our calculation by one-pion-loop graphs of relativistic baryon chiral perturbation theory and the $\\Delta(1232)$-resonance excitation. For the proton we find good agreement of the calculated electroproduction data for $Q^2<0.4 GeV^2$. The proton spin-polarizability "partonic" curve, extracted from polarized deep-inelastic scattering, around $Q^2=0.7 GeV^2$. For the neutron our predictions of $\\Sigma_n(Q^2)$ and Upcoming (polarized) electroproduction experiments will be able to test the generalized polarizability sum rules investigated here.

  11. Magnetic field dependent polarizability and electric field dependent diamagnetic susceptibility of a donor in Si

    Science.gov (United States)

    Muthukrishnaveni, M.; Srinivasan, N.

    2016-09-01

    The polarizability and diamagnetic susceptibility values of a shallow donor in Si are computed. These values are obtained for the cases bar{E}allel bar{B} and bar{E} bot bar{B}. The anisotropy introduced by these perturbations are properly taken care of in the expressions derived for polarizability and magnetic susceptibility. Our results show that the numerical value of the contribution from electric field to diamagnetic susceptibility is several orders smaller than that of the magnetic field effect. Polarizability values are obtained in a magnetic field by two different methods. The polarizability values decrease as the intensity of magnetic field increases. Using the Clausius-Mossotti relation, the anisotropic values of the refractive indices for different magnetic fields are estimated.

  12. Atomic Radii in Molecules for Use in a Polarizable Force Field

    NARCIS (Netherlands)

    Swart, Marcel; Van Duijnen, Piet Th

    2011-01-01

    We report here the results for an ab initio approach to obtain the parameters needed for molecular simulations using a polarizable force field. These parameters consist of the atomic charges, polarizabilities, and radii. The former two are readily obtained using methods reported previously (van Duij

  13. Modelling organic crystal structures using distributed multipole and polarizability-based model intermolecular potentials.

    Science.gov (United States)

    Price, Sarah L; Leslie, Maurice; Welch, Gareth W A; Habgood, Matthew; Price, Louise S; Karamertzanis, Panagiotis G; Day, Graeme M

    2010-08-14

    Crystal structure prediction for organic molecules requires both the fast assessment of thousands to millions of crystal structures and the greatest possible accuracy in their relative energies. We describe a crystal lattice simulation program, DMACRYS, emphasizing the features that make it suitable for use in crystal structure prediction for pharmaceutical molecules using accurate anisotropic atom-atom model intermolecular potentials based on the theory of intermolecular forces. DMACRYS can optimize the lattice energy of a crystal, calculate the second derivative properties, and reduce the symmetry of the spacegroup to move away from a transition state. The calculated terahertz frequency k = 0 rigid-body lattice modes and elastic tensor can be used to estimate free energies. The program uses a distributed multipole electrostatic model (Q, t = 00,...,44s) for the electrostatic fields, and can use anisotropic atom-atom repulsion models, damped isotropic dispersion up to R(-10), as well as a range of empirically fitted isotropic exp-6 atom-atom models with different definitions of atomic types. A new feature is that an accurate model for the induction energy contribution to the lattice energy has been implemented that uses atomic anisotropic dipole polarizability models (alpha, t = (10,10)...(11c,11s)) to evaluate the changes in the molecular charge density induced by the electrostatic field within the crystal. It is demonstrated, using the four polymorphs of the pharmaceutical carbamazepine C(15)H(12)N(2)O, that whilst reproducing crystal structures is relatively easy, calculating the polymorphic energy differences to the accuracy of a few kJ mol(-1) required for applications is very demanding of assumptions made in the modelling. Thus DMACRYS enables the comparison of both known and hypothetical crystal structures as an aid to the development of pharmaceuticals and other speciality organic materials, and provides a tool to develop the modelling of the

  14. Polarizable atomic multipole X-ray refinement: application to peptide crystals

    Energy Technology Data Exchange (ETDEWEB)

    Schnieders, Michael J. [Department of Chemistry, Stanford, CA 94305 (United States); Fenn, Timothy D. [Department of Molecular and Cellular Physiology, Stanford, CA 94305 (United States); Howard Hughes Medical Institute (United States); Pande, Vijay S., E-mail: pande@stanford.edu [Department of Chemistry, Stanford, CA 94305 (United States); Brunger, Axel T., E-mail: pande@stanford.edu [Department of Molecular and Cellular Physiology, Stanford, CA 94305 (United States); Howard Hughes Medical Institute (United States); Department of Chemistry, Stanford, CA 94305 (United States)

    2009-09-01

    A method to accelerate the computation of structure factors from an electron density described by anisotropic and aspherical atomic form factors via fast Fourier transformation is described for the first time. Recent advances in computational chemistry have produced force fields based on a polarizable atomic multipole description of biomolecular electrostatics. In this work, the Atomic Multipole Optimized Energetics for Biomolecular Applications (AMOEBA) force field is applied to restrained refinement of molecular models against X-ray diffraction data from peptide crystals. A new formalism is also developed to compute anisotropic and aspherical structure factors using fast Fourier transformation (FFT) of Cartesian Gaussian multipoles. Relative to direct summation, the FFT approach can give a speedup of more than an order of magnitude for aspherical refinement of ultrahigh-resolution data sets. Use of a sublattice formalism makes the method highly parallelizable. Application of the Cartesian Gaussian multipole scattering model to a series of four peptide crystals using multipole coefficients from the AMOEBA force field demonstrates that AMOEBA systematically underestimates electron density at bond centers. For the trigonal and tetrahedral bonding geometries common in organic chemistry, an atomic multipole expansion through hexadecapole order is required to explain bond electron density. Alternatively, the addition of interatomic scattering (IAS) sites to the AMOEBA-based density captured bonding effects with fewer parameters. For a series of four peptide crystals, the AMOEBA–IAS model lowered R{sub free} by 20–40% relative to the original spherically symmetric scattering model.

  15. Pion polarizabilities: Theory vs Experiment

    CERN Document Server

    Ivanov, Mikhail A

    2015-01-01

    The values of charged pion polarizabilities obtained in the framework of chiral perturbation theory at the level of two-loop accuracy are compared with the experimental result recently reported by COMPASS Collaboration. It is found that the calculated value for the dipole polarizabilities $(\\alpha-\\beta)_{\\pi^\\pm}= (5.7\\pm 1.0)\\times 10^{-4}\\,{\\rm fm}^3$ fits quite well the experimental result $(\\alpha-\\beta)_{\\pi^\\pm} = (4.0 \\pm 1.2_{\\rm stat} \\pm 1.4_{\\rm syst}) \\times 10^{-4}\\,{\\rm fm}^3$.

  16. A memory diffusion model for molecular anisotropic diffusion in siliceous β-zeolite.

    Science.gov (United States)

    Ji, Xiangfei; An, Zhuanzhuan; Yang, Xiaofeng

    2016-01-01

    A memory diffusion model of molecules on β-zeolite is proposed. In the model, molecular diffusion in β-zeolites is treated as jumping from one adsorption site to its neighbors and the jumping probability is a compound probability which includes that provided by the transitional state theory as well as that derived from the information about which direction the target molecule comes from. The proposed approach reveals that the diffusivities along two crystal axes on β-zeolite are correlated. The model is tested by molecular dynamics simulations on diffusion of benzene and other simple molecules in β-zeolites. The results show that the molecules with larger diameters fit the prediction much better and that the "memory effects" are important in all cases.

  17. Towards a Discrete Element Method (DEM) for modeling anisotropic, nano- and colloidal scale particles in Molecular Dynamics (MD)

    Science.gov (United States)

    Marson, Ryan; Spellings, Matthew; Anderson, Joshua; Glotzer, Sharon

    2014-03-01

    Faceted shapes, such as polyhedra, are commonly created in experimental systems of nanoscale, colloidal, and granular particles. Many interesting physical phenomena, like crystalline nucleation and growth, vacancy motion, and glassy dynamics, are challenging to model in these systems because they require detailed dynamical information at the individual particle level. Within the granular materials community the Discrete Element Method has been used extensively to model systems of anisotropic particles under gravity, with friction. We report the first implementation of DEM MD intended for thermodynamic nanoscale simulation. Our method is implemented in parallel on the GPU within the HOOMD-Blue framework. By decomposing the force calculation into its components, this implementation can take advantage of massive data parallelism, enabling optimal use of the GPU for even relatively small systems while achieving a speedup of 60 times over a single CPU core. This method is a natural extension of classical molecular dynamics into the realm of faceted particles, and allows simulation of disparate size scales ranging from the nanoscale to granular particulates, all within the same framework.

  18. Molecular dynamics and analytical Langevin equation approach for the self-diffusion constant of an anisotropic fluid.

    Science.gov (United States)

    Colmenares, Pedro J; López, Floralba; Olivares-Rivas, Wilmer

    2009-12-01

    We carried out a molecular-dynamics (MD) study of the self-diffusion tensor of a Lennard-Jones-type fluid, confined in a slit pore with attractive walls. We developed Bayesian equations, which modify the virtual layer sampling method proposed by Liu, Harder, and Berne (LHB) [P. Liu, E. Harder, and B. J. Berne, J. Phys. Chem. B 108, 6595 (2004)]. Additionally, we obtained an analytical solution for the corresponding nonhomogeneous Langevin equation. The expressions found for the mean-squared displacement in the layers contain naturally a modification due to the mean force in the transverse component in terms of the anisotropic diffusion constants and mean exit time. Instead of running a time consuming dual MD-Langevin simulation dynamics, as proposed by LHB, our expression was used to fit the MD data in the entire survival time interval not only for the parallel but also for the perpendicular direction. The only fitting parameter was the diffusion constant in each layer.

  19. Electronic polarizability of ionic crystals

    Science.gov (United States)

    Ivanov, O. V.; Maksimov, E. G.

    1992-01-01

    The electronic polarizability of ionic crystals is considered in the framework of the Gordon-Kim electron gas model. First a polarization of a single ion is calculated by using the modified Sternheimer approach. Then the interaction between two ions with dipole momenta p n and p n' is studied using the Thomas-Fermi type approximation for the energy functional. By expressing the total energy as a functional of the polarizations p n instead of an electric field E and minimizing this functional with respect to p n linear equations for p n are obtained. Solution of these equations leads to the Clausius-Mossotti type expression for dielectric constant ∈ ∞ of ionic crystals in terms of a cell polarizability. It is shown that the cell polarizability can not be expressed in terms of an averaged ion polarizability only but includes also some non-local contributions due to a short-range interactions between ions. Numerical calculations lead to a good agreement with experimental data for a number of ionic crystals.

  20. Determining polarizable force fields with electrostatic potentials from quantum mechanical linear response theory.

    Science.gov (United States)

    Wang, Hao; Yang, Weitao

    2016-06-14

    We developed a new method to calculate the atomic polarizabilities by fitting to the electrostatic potentials (ESPs) obtained from quantum mechanical (QM) calculations within the linear response theory. This parallels the conventional approach of fitting atomic charges based on electrostatic potentials from the electron density. Our ESP fitting is combined with the induced dipole model under the perturbation of uniform external electric fields of all orientations. QM calculations for the linear response to the external electric fields are used as input, fully consistent with the induced dipole model, which itself is a linear response model. The orientation of the uniform external electric fields is integrated in all directions. The integration of orientation and QM linear response calculations together makes the fitting results independent of the orientations and magnitudes of the uniform external electric fields applied. Another advantage of our method is that QM calculation is only needed once, in contrast to the conventional approach, where many QM calculations are needed for many different applied electric fields. The molecular polarizabilities obtained from our method show comparable accuracy with those from fitting directly to the experimental or theoretical molecular polarizabilities. Since ESP is directly fitted, atomic polarizabilities obtained from our method are expected to reproduce the electrostatic interactions better. Our method was used to calculate both transferable atomic polarizabilities for polarizable molecular mechanics' force fields and nontransferable molecule-specific atomic polarizabilities.

  1. Size- and shape-dependent polarizabilities of sandwich and rice-ball Co(n)Bz(m) clusters from density functional theory.

    Science.gov (United States)

    Wang, Jinlan; Zhu, Liyan; Zhang, Xiuyun; Yang, Mingli

    2008-09-11

    The dipole polarizabilities of Co(n)Bz(m), (n, m = 1-4, m = n, n + 1) clusters are studied by means of an all-electron gradient-corrected density functional theory and finite field method. The dipole moments are relatively large for most of the clusters, implying their asymmetric structures. The total polarizability increases rapidly as cluster size, whereas the average polarizability shows "odd-even" oscillation with relatively large values at (n, n + 1). The polarizabilities exhibit clear shape-dependent variation, and the sandwich structures have systematically larger polarizability and anisotropy than the rice-ball isomers. The dipole polarizabilities are further analyzed in terms of the highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) gap, ionization potential, and electron delocalization volume. We conclude that the polarizability variations are determined by the interplay between the geometrical and electronic properties of the clusters.

  2. Toward an anisotropic atom-atom model for the crystalline phases of the molecular S8 compound

    OpenAIRE

    Pastorino, C.; Gamba, Z.

    2000-01-01

    We analize two anisotropic atom-atom models used to describe the crystalline alpha,beta and gamma phases of S8 crystals, the most stable compound of elemental sulfur in solid phases, at ambient pressure and T

  3. Nonlocality in uniaxially polarizable media

    CERN Document Server

    Gorlach, Maxim A

    2015-01-01

    We reveal extraordinary electromagnetic properties for a general class of uniaxially polarizable media. Depending on parameters, such metamaterials may have wide range of nontrivial shapes of isofrequency contours including lemniscate, diamond and multiply connected curves with connectivity number reaching five. The possibility of the dispersion engineering paves a way to more flexible manipulation of electromagnetic waves. Employing first-principle considerations we prove that uniaxially polarizable media should be described in terms of the nonlocal permittivity tensor which by no means can be reduced to local permittivity and permeability even in the long-wavelength limit. We introduce an alternative set of local material parameters including quadrupole susceptibility capable to capture all of the second-order spatial dispersion effects.

  4. Pion Polarizability at CERN COMPASS

    CERN Document Server

    Moinester, Murray

    2014-01-01

    The electric α π and magnetic β π charged p ion polariz abilities characterize the induced dipole moments of the pion during γπ scattering . The se fundamental characterisitcs of the pion provide stringent tests of various theoretical models , for example chiral perturbation theory ( Ch PT) . CERN COMPAS S investigated pion Compton scattering γπ → γ π , via radiative pion Primakoff scattering (Bremsstrahlung of 190 GeV/c negative pions) in the nuclear Coulomb field of the Ni nucleus: π + Ni → π + γ + Ni. The resulting data are equivalent to γπ Compton scatter ing for laboratory γ's having momenta of order 1 GeV/c incident on a target pion at rest. The data yield preliminary polarizability values α π = − β π = (1.9±0.7 stat ±0.8 syst ) ×10 − 4 fm 3 , in agreement with Ch PT .

  5. Polarizability effects on the structure and dynamics of ionic liquids

    Energy Technology Data Exchange (ETDEWEB)

    Cavalcante, Ary de Oliveira, E-mail: arycavalcante@ufam.edu.br [Institute of Chemistry, University of Campinas – UNICAMP, Cx. P. 6154, Campinas, SP 13084-862 (Brazil); Departamento de Química, Universidade Federal do Amazonas, Av. Rodrigo Octávio, 6200, Coroado, Manaus, AM (Brazil); Ribeiro, Mauro C. C. [Laboratório de Espectroscopia Molecular, Instituto de Química, Universidade de São Paulo, São Paulo, SP C.P. 26077, 05513 970 São Paulo, SP (Brazil); Skaf, Munir S. [Institute of Chemistry, University of Campinas – UNICAMP, Cx. P. 6154, Campinas, SP 13084-862 (Brazil)

    2014-04-14

    Polarization effects on the structure and dynamics of ionic liquids are investigated using molecular dynamics simulations. Four different ionic liquids were simulated, formed by the anions Cl{sup −} and PF{sub 6}{sup −}, treated as single fixed charge sites, and the 1-n-alkyl-3-methylimidazolium cations (1-ethyl and 1-butyl-), which are polarizable. The partial charge fluctuation of the cations is provided by the electronegativity equalization model (EEM) and a complete parameter set for the cations electronegativity (χ) and hardness (J) is presented. Results obtained from a non-polarizable model for the cations are also reported for comparison. Relative to the fixed charged model, the equilibrium structure of the first solvation shell around the imidazolium cations shows that inclusion of EEM polarization forces brings cations closer to each other and that anions are preferentially distributed above and below the plane of the imidazolium ring. The polarizable model yields faster translational and reorientational dynamics than the fixed charges model in the rotational-diffusion regime. In this sense, the polarizable model dynamics is in better agreement with the experimental data.

  6. Binding of 5-phospho-D-arabinonohydroxamate and 5-phospho-D-arabinonate inhibitors to zinc phosphomannose isomerase from Candida albicans studied by polarizable molecular mechanics and quantum mechanics.

    Science.gov (United States)

    Roux, Celine; Gresh, Nohad; Perera, Lalith E; Piquemal, Jean-Philip; Salmon, Laurent

    2007-04-15

    Type I phosphomannose isomerase (PMI) is a Zn-dependent metalloenzyme involved in the isomerization of D-fructose 6-phosphate to D-mannose 6-phosphate. One of our laboratories has recently designed and synthesized 5-phospho-D-arabinonohydroxamate (5PAH), an inhibitor endowed with a nanomolar affinity for PMI (Roux et al., Biochemistry 2004, 43, 2926). By contrast, the 5-phospho-D-arabinonate (5PAA), in which the hydroxamate moiety is replaced by a carboxylate one, is devoid of inhibitory potency. Subsequent biochemical studies showed that in its PMI complex, 5PAH binds Zn(II) through its hydroxamate moiety rather than through its phosphate. These results have stimulated the present theoretical investigation in which we resort to the SIBFA polarizable molecular mechanics procedure to unravel the structural and energetical aspects of 5PAH and 5PAA binding to a 164-residue model of PMI. Consistent with the experimental results, our theoretical studies indicate that the complexation of PMI by 5PAH is much more favorable than by 5PAA, and that in the 5PAH complex, Zn(II) ligation by hydroxamate is much more favorable than by phosphate. Validations by parallel quantum-chemical computations on model of the recognition site extracted from the PMI-inhibitor complexes, and totaling up to 140 atoms, showed the values of the SIBFA intermolecular interaction energies in such models to be able to reproduce the quantum-chemistry ones with relative errors complexed to the high-energy intermediate analogue inhibitor, which allows us to identify active site residues likely involved in the proton transfer between the two adjacent carbons of the substrates.

  7. Open-ended response theory with polarizable embedding

    DEFF Research Database (Denmark)

    Steindal, Arnfinn Hykkerud; Beerepoot, Maarten T P; Ringholm, Magnus

    2016-01-01

    We present the theory and implementation of an open-ended framework for electric response properties at the level of Hartree-Fock and Kohn-Sham density functional theory that includes effects from the molecular environment modeled by the polarizable embedding (PE) model. With this new state......-of-the-art multiscale functionality, electric response properties to any order can be calculated for molecules embedded in polarizable atomistic molecular environments ranging from solvents to complex heterogeneous macromolecules such as proteins. In addition, environmental effects on multiphoton absorption (MPA......) properties can be studied by evaluating single residues of the response functions. The PE approach includes mutual polarization effects between the quantum and classical parts of the system through induced dipoles that are determined self-consistently with respect to the electronic density. The applicability...

  8. Pion electric polarizability from lattice QCD

    Energy Technology Data Exchange (ETDEWEB)

    Alexandru, Andrei; Lujan, Michael; Freeman, Walter; Lee, Frank [The George Washington University, 725 21st St. NW, Washington DC, 20052 (United States)

    2016-01-22

    Electromagnetic polarizabilities are important parameters for understanding the interaction between photons and hadrons. For pions these quantities are poorly constrained experimentally since they can only be measured indirectly. New experiments at CERN and Jefferson Lab are planned that will measure the polarizabilities more precisely. Lattice QCD can be used to compute these quantities directly in terms of quark and gluons degrees of freedom, using the background field method. We present results for the electric polarizability for two different quark masses, light enough to connect to chiral perturbation theory. These are currently the lightest quark masses used in polarizability studies.

  9. Quantum chemical studies, vibrational analysis, molecular structure, first order hyper polarizability, NBO and HOMO-LUMO analysis of 3-hydroxybenzaldehyde and its cation.

    Science.gov (United States)

    Muthu, S; Prasath, M

    2013-11-01

    FT-IR spectroscopy has been applied to investigate the potential nonlinear optical (NLO) material 3-hydroxybenzaldehyde (3HBA). The equilibrium geometry, Fukui function, harmonic vibrational frequencies, infrared intensities, and thermodynamic properties of 3HBA and its cation were calculated by HF/6-31G(d,p) and density functional theory B3LYP/6-31G(d,p), B3LYP/6-311++G(d,p) methods. The first order hyperpolarizability (βtotal) of this molecular system and related properties (β, μ, and Δα) are calculated based on the finite-field approach. Stability of the molecule arising from hyperconjugative interactions, charge delocalization and intramolecular hydrogen bond-like weak interaction has been analyzed using natural bond orbital (NBO) analysis by using B3LYP/6-311++G(d,p) method. The results show that electron density (ED) in the σ(*) and π(*)anti-bonding orbitals and second-order delocalization energies E((2)) confirm the occurrence of intramolecular charge transfer (ICT) within the molecule. The thermal stability of 3HBA and its cation is studied by the thermogravimetric analysis (TGA). The harmonic-vibrational frequencies were calculated and the scaled values have been compared with experimental FT-IR spectrum. The observed and the calculated frequencies are found to be in good agreement. The experimental spectrum also coincides satisfactorily with those of theoretically constructed spectrograms.

  10. Accounting for electronic polarization in non-polarizable force fields

    Science.gov (United States)

    Leontyev, Igor; Stuchebrukhov, Alexei

    The issues of electronic polarizability in molecular dynamics simulations are discussed. We argue that the charges of ionized groups in proteins, and charges of ions in conventional non-polarizable force fields such as CHARMM, AMBER, GROMOS, etc should be scaled by a factor about 0.7. Our model explains why a neglect of electronic solvation energy, which typically amounts to about a half of total solvation energy, in non-polarizable simulations with un-scaled charges can produce a correct result; however, the correct solvation energy of ions does not guarantee the correctness of ion-ion pair interactions in many non-polarizable simulations. The inclusion of electronic screening for charged moieties is shown to result in significant changes in protein dynamics and can give rise to new qualitative results compared with the traditional non-polarizable force field simulations. The model also explains the striking difference between the value of water dipole $\\mu$~3D reported in recent ab initio and experimental studies with the value $\\mu_{eff}$~2.3D typically used in the empirical potentials, such as TIP3P or SPC/E. It is shown that the effective dipole of water can be understood as a scaled value $\\mu_{eff}=\\mu/\\sqrt{\\epsilon_{el}}$, where $\\epsilon_{el}$=1.78 is the electronic (high-frequency) dielectric constant of water. This simple theoretical framework provides important insights into the nature of the effective parameters, which is crucial when the computational models of liquid water are used for simulations in different environments, such as proteins, or for interaction with solutes.

  11. Polarizabilities of nonreciprocal bianisotropic particles

    CERN Document Server

    Mirmoosa, M S; Asadchy, V S; Simovski, C R; Tretyakov, S A

    2014-01-01

    For two electrically small nonreciprocal scatterers an analytical electromagnetic model of polarizabilities is developed. Both particles are bianisotropic: the so-called Tellegen-omega particle and moving-chiral particle. Analytical results are compared to the full-wave numerical simulations. Both models satisfy to main physical restrictions and leave no doubts in the possibility to realize these particles experimentally. This paper is a necessary step towards applications of nonreciprocal bianisotropic particles such as perfect electromagnetic isolators, twist polarizers, thin-sheet phase shifters, and other devices.

  12. Understanding the Magnetic Polarizability Tensor

    CERN Document Server

    Ledger, P D

    2015-01-01

    The aim of this paper is provide new insights into the properties of the rank 2 polarizability tensor $\\check{\\check{\\mathcal M}}$ proposed in (P.D. Ledger and W.R.B. Lionheart Characterising the shape and material properties of hidden targets from magnetic induction data, IMA Journal of Applied Mathematics, doi: 10.1093/imamat/hxv015) for describing the perturbation in the magnetic field caused by the presence of a conducting object in the eddy current regime. In particular, we explore its connection with the magnetic polarizability tensor and the P\\'olya-Szeg\\"o tensor and how, by introducing new splittings of $\\check{\\check{\\mathcal M}}$, they form a family of rank 2 tensors for describing the response from different categories of conducting (permeable) objects. We include new bounds on the invariants of the P\\'olya-Szeg\\"o tensor and expressions for the low frequency and high conductivity limiting coefficients of $\\check{\\check{\\mathcal M}}$. We show, for the high conductivity case (and for frequencies at...

  13. Dielectric constant of the polarizable dipolar hard sphere fluid studied by Monte Carlo simulation and theories

    Directory of Open Access Journals (Sweden)

    M.Valiskó

    2005-01-01

    Full Text Available A systematic Monte Carlo (MC simulation and perturbation theoretical (PT study is reported for the dielectric constant of the polarizable dipolar hard sphere (PDHS fluid. We take the polarizability of the molecules into account in two different ways. In a continuum approach we place the permanent dipole of the molecule into a sphere of dielectric constant ε∞ in the spirit of Onsager. The high frequency dielectric constant ε∞ is calculated from the Clausius-Mosotti relation, while the dielectric constant of the polarizable fluid is obtained from the Kirkwood-Fröhlich equation. In the molecular approach, the polarizability is built into the model on the molecular level, which makes the interactions non-pairwise additive. Here we use Wertheim's renormalized PT method to calculate the induced dipole moment, while the dielectric constant is calculated from our recently introduced formula. We also apply a series expansion for the dielectric constant both in the continuum and the molecular approach. These series expansions ensure a better agreement with simulation results. The agreement between our MC data and the PT results in the molecular approach is excellent for low to moderate dipole moments and polarizabilities. At stronger dipolar interactions ergodicity problems and anizotropic behaviour appear where simulation results become uncertain and the theoretical approach becomes invalid.

  14. Dipole polarizability, structure, and stability of [2+2]-linked fullerene nanostructures (C60)n (n≤7)

    Science.gov (United States)

    Pankratyev, Evgeniy Yu.; Tukhbatullina, Alina A.; Sabirov, Denis Sh.

    2017-02-01

    In the present work, structural features, dipole polarizability, and stability of two most promising oligomeric series (C60)n with zigzag and linear arrangement of the fullerene cages have been studied by the PBE/3ζ density functional theory method. Their mean polarizabilities and polarizability exaltations are linearly correlated with the molecular size (maximal intercage distance). Linear (C60)n have higher polarizability than zigzag oligomers with the same n. Based on the example of hexamers (C60)6, we have shown that connectivity (number of connections) has no effect on the resulting polarizability but maximal remoteness does, i.e. the geometric factor is more decisive for mean polarizability of such fullerene nanostructures. Stability of (C60)n decreases with growing molecular size for linear structures and slowly increases in the case of zigzag (C60)n. The found dependences of polarizability and stability on the molecular size may be used for assessing these parameters of larger fullerene nanostructures, hardly computable with quantum chemical methods.

  15. Simulation of an anion in water: effect of ion polarizability

    Science.gov (United States)

    Karim, Omar A.

    1991-10-01

    A polarizable-polar water model is used to study the structure of wate near a chloride ion. A semi-classical description of ion polarizability is included. Significant changes in the solute-solvent distribution functions are observed. When compared with a simulation without ion polarizability, it is found that the hydration number is further decreased when ion polarizability is present.

  16. Van der Waals interaction between polymers with sequence-specific polarizabilities: Stiff polymers and flexible Gaussian coils

    CERN Document Server

    Lu, Bing-Sui; Podgornik, Rudolf

    2016-01-01

    We consider the van der Waals interaction between a pair of polymers with quenched heterogeneous sequences of local polarizabilities along their backbones, and study the effective pairwise interaction energy for both stiff polymers and flexible Gaussian coils. In particular, we focus on the cases where the pair of polarizability sequences are (i)~distinct and (ii)~identical. We find that the pairwise interaction energies of distinct and identical Gaussian coils are both isotropic and exhibit the same decay behavior for separations larger than the gyration radius, in contradistinction to the orientationally anisotropic interaction energies of distinct and identical stiff polymers. For both Gaussian coils and stiff polymers, the attractive interaction between identical polymers is enhanced if the polarizability sequence is more heterogeneous.

  17. Polarizable vacuum analysis of electromagnetic fields

    CERN Document Server

    Ye, Xing-Hao

    2009-01-01

    By examining the electric displacement in a dielectric medium and in a vacuum, the polarization property of quantum vacuum is discussed. Both the electric and magnetic fields are analysed in the framework of polarizable vacuum. It is found that the energy and force generated by the electric and magnetic fields can then be understood in a natural way. As an application, the electromagnetic wave is also investigated, which reaches a polarizable vacuum interpretation of the energy and spin of a photon.

  18. Exciton polarizability in semiconductor nanocrystals.

    Science.gov (United States)

    Wang, Feng; Shan, Jie; Islam, Mohammad A; Herman, Irving P; Bonn, Mischa; Heinz, Tony F

    2006-11-01

    The response of charge to externally applied electric fields is an important basic property of any material system, as well as one critical for many applications. Here, we examine the behaviour and dynamics of charges fully confined on the nanometre length scale. This is accomplished using CdSe nanocrystals of controlled radius (1-2.5 nm) as prototype quantum systems. Individual electron-hole pairs are created at room temperature within these structures by photoexcitation and are probed by terahertz (THz) electromagnetic pulses. The electronic response is found to be instantaneous even for THz frequencies, in contrast to the behaviour reported in related measurements for larger nanocrystals and nanocrystal assemblies. The measured polarizability of an electron-hole pair (exciton) amounts to approximately 10(4) A(3) and scales approximately as the fourth power of the nanocrystal radius. This size dependence and the instantaneous response reflect the presence of well-separated electronic energy levels induced in the system by strong quantum-confinement effects.

  19. On the photophysics of polyenes. 1. Bathochromic shifts in their 1Ag --> 1Bu electronic transitions caused by the polarizability of the medium.

    Science.gov (United States)

    Catalán, Javier; Hopf, Henning; Klein, Dagmar; Martus, Meinrad

    2008-06-26

    As shown in this study, the solvatochromic behavior of polyenes depends exclusively on the polarizability of the medium and, even more interestingly, their solvatochromism increases markedly with increasing length of the polyene chain. By virtue of the electronic nature of the interaction of polyenes with the medium, their solvatochromic response to a polarizability change is instantaneous, making these compounds extremely effective polarizability probes for molecular environments. The extreme sensitivity of polyenes to the polarizability of their environment is consistent with the fact that changes in molecular architecture such as those occurring in photosynthetic systems can give rise to polarizability gradients resulting in red shifts in the 1Ag --> 1Bu transition, thereby opening up new channels directing the energy transfer involved to energy trapping sites in such systems.

  20. Shining Light on Polarizable Dark Particles

    CERN Document Server

    Fichet, Sylvain

    2016-01-01

    We investigate the possibilities of searching for a self-conjugate polarizable particle in the self-interactions of light. We first remark that polarizability is described by dimension-6 operators if mediated by messenger states, but is described only by dimension-8 operators when arising from the inner structure of the particle. This claim is explicitly verified in case of a neutral bosonic open string. Focussing on the spin-0 case, we calculate the light-by-light scattering amplitudes induced by the dimension six and eight polarizability operators. Performing a simulation of exclusive diphoton production with proton tagging at the LHC, we find that the imprint of the polarizable dark particle can be potentially detected at $5\\sigma$ significance for mass and cutoff reaching values above the TeV scale, for $\\sqrt{s}=13$ TeV and $300$ fb$^{-1}$ of integrated luminosity. If the polarizable dark particle is stable, it can be a dark matter candidate, in which case we argue this exclusive diphoton search may comp...

  1. Anisotropic Field Dependence of the Superconducting Transition in the Magnetic Molecular Superconductor κ-(BETS)2FeBr4

    Science.gov (United States)

    Fukuoka, Shuhei; Yamashita, Satoshi; Nakazawa, Yasuhiro; Yamamoto, Takashi; Fujiwara, Hideki

    2017-01-01

    Angle-resolved heat capacity measurements of a π-d interacting system of κ-(BETS)2FeBr4 [BETS = bis(ethylenedithio)tetraselenafulvalene] with in-plane magnetic fields are performed. We observed a thermal anomaly in association with the superconducting transition of the π electrons in the π-d compound for the first time. By pursuing a systematic change in the thermal anomaly, we found that the thermodynamic feature of the superconducting state shows large anisotropy against in-plane magnetic fields. When the field is applied parallel to the c-axis, the thermal anomaly remains up to 2.6 T with a distinct peak structure. On the other hand, it is suppressed in synchrony with the decrease of the antiferromagnetic transition temperature, when the field is applied parallel to the a-axis. Our thermodynamic results indicate that the effect of the π-d interaction appears even when the π electrons are itinerant and that the anisotropic field-direction dependence of the superconducting transition originates from the correlation between superconductivity and magnetism.

  2. Novel High-Viscosity Polyacrylamidated Chitosan for Neural Tissue Engineering: Fabrication of Anisotropic Neurodurable Scaffold via Molecular Disposition of Persulfate-Mediated Polymer Slicing and Complexation

    Directory of Open Access Journals (Sweden)

    Viness Pillay

    2012-10-01

    Full Text Available Macroporous polyacrylamide-grafted-chitosan scaffolds for neural tissue engineering were fabricated with varied synthetic and viscosity profiles. A novel approach and mechanism was utilized for polyacrylamide grafting onto chitosan using potassium persulfate (KPS mediated degradation of both polymers under a thermally controlled environment. Commercially available high molecular mass polyacrylamide was used instead of the acrylamide monomer for graft copolymerization. This grafting strategy yielded an enhanced grafting efficiency (GE = 92%, grafting ratio (GR = 263%, intrinsic viscosity (IV = 5.231 dL/g and viscometric average molecular mass (MW = 1.63 × 106 Da compared with known acrylamide that has a GE = 83%, GR = 178%, IV = 3.901 dL/g and MW = 1.22 × 106 Da. Image processing analysis of SEM images of the newly grafted neurodurable scaffold was undertaken based on the polymer-pore threshold. Attenuated Total Reflectance-FTIR spectral analyses in conjugation with DSC were used for the characterization and comparison of the newly grafted copolymers. Static Lattice Atomistic Simulations were employed to investigate and elucidate the copolymeric assembly and reaction mechanism by exploring the spatial disposition of chitosan and polyacrylamide with respect to the reactional profile of potassium persulfate. Interestingly, potassium persulfate, a peroxide, was found to play a dual role initially degrading the polymers—“polymer slicing”—thereby initiating the formation of free radicals and subsequently leading to synthesis of the high molecular mass polyacrylamide-grafted-chitosan (PAAm-g-CHT—“polymer complexation”. Furthermore, the applicability of the uniquely grafted scaffold for neural tissue engineering was evaluated via PC12 neuronal cell seeding. The novel PAAm-g-CHT exhibited superior neurocompatibility in terms of cell infiltration owing to the anisotropic porous architecture, high molecular mass mediated robustness

  3. Parallel implementation of approximate atomistic models of the AMOEBA polarizable model

    Science.gov (United States)

    Demerdash, Omar; Head-Gordon, Teresa

    2016-11-01

    In this work we present a replicated data hybrid OpenMP/MPI implementation of a hierarchical progression of approximate classical polarizable models that yields speedups of up to ∼10 compared to the standard OpenMP implementation of the exact parent AMOEBA polarizable model. In addition, our parallel implementation exhibits reasonable weak and strong scaling. The resulting parallel software will prove useful for those who are interested in how molecular properties converge in the condensed phase with respect to the MBE, it provides a fruitful test bed for exploring different electrostatic embedding schemes, and offers an interesting possibility for future exascale computing paradigms.

  4. Anisotropic collision-induced Raman scattering by the Kr:Xe gas mixture.

    Science.gov (United States)

    Dixneuf, S; Chrysos, M; Rachet, F

    2009-08-21

    We report anisotropic collision-induced Raman scattering intensities by the Kr-Xe atomic pair recorded in a gas mixture of Kr and Xe at room temperature. We compare them to quantum-mechanical calculations on the basis of modern incremental polarizability models of either ab initio post-Hartree-Fock or density functional theory methods.

  5. Polarizable water model for Dissipative Particle Dynamics

    Science.gov (United States)

    Pivkin, Igor; Peter, Emanuel

    2015-11-01

    Dissipative Particle Dynamics (DPD) is an efficient particle-based method for modeling mesoscopic behavior of fluid systems. DPD forces conserve the momentum resulting in a correct description of hydrodynamic interactions. Polarizability has been introduced into some coarse-grained particle-based simulation methods; however it has not been done with DPD before. We developed a new polarizable coarse-grained water model for DPD, which employs long-range electrostatics and Drude oscillators. In this talk, we will present the model and its applications in simulations of membrane systems, where polarization effects play an essential role.

  6. Excited-state polarizabilities of solvated molecules using cubic response theory and the polarizable continuum model

    Science.gov (United States)

    Ferrighi, Lara; Frediani, Luca; Ruud, Kenneth

    2010-01-01

    The theory and an implementation of the solvent contribution to the cubic response function for the polarizable continuum model for multiconfigurational self-consistent field wave functions is presented. The excited-state polarizability of benzene, para-nitroaniline, and nitrobenzene has been obtained from the double residue of the cubic response function calculated in the presence of an acetonitrile and dioxane solvent. The calculated excited-state polarizabilities are compared to results obtained from the linear response function of the explicitly optimized excited states.

  7. Nucleon polarizabilities in the perturbative chiral quark model

    CERN Document Server

    Dong, Y; Gutsche, T; Kuckei, J; Lyubovitskij, V E; Pumsa-ard, K; Shen, P; Faessler, Amand; Gutsche, Th.

    2006-01-01

    The nucleon polarizabilities alpha(E) and beta(M) are studied in the context of the perturbative chiral quark model. We demonstrate that meson cloud effects are sufficient to explain the electric polarizability of nucleon. Contributions of excite quark states to the paramagnetic polarizability are dominant and cancel the diamagnetic polarizability arising from the chiral field. The obtained results are compared to data and other theoretical predictions.

  8. Drude polarizable force field for aliphatic ketones and aldehydes, and their associated acyclic carbohydrates

    Science.gov (United States)

    Small, Meagan C.; Aytenfisu, Asaminew H.; Lin, Fang-Yu; He, Xibing; MacKerell, Alexander D.

    2017-02-01

    The majority of computer simulations exploring biomolecular function employ Class I additive force fields (FF), which do not treat polarization explicitly. Accordingly, much effort has been made into developing models that go beyond the additive approximation. Development and optimization of the Drude polarizable FF has yielded parameters for selected lipids, proteins, DNA and a limited number of carbohydrates. The work presented here details parametrization of aliphatic aldehydes and ketones (viz. acetaldehyde, propionaldehyde, butaryaldehyde, isobutaryaldehyde, acetone, and butanone) as well as their associated acyclic sugars (uc(d)-allose and uc(d)-psicose). LJ parameters are optimized targeting experimental heats of vaporization and molecular volumes, while the electrostatic parameters are optimized targeting QM water interactions, dipole moments, and molecular polarizabilities. Bonded parameters are targeted to both QM and crystal survey values, with the models for ketones and aldehydes shown to be in good agreement with QM and experimental target data. The reported heats of vaporization and molecular volumes represent a compromise between the studied model compounds. Simulations of the model compounds show an increase in the magnitude and the fluctuations of the dipole moments in moving from gas phase to condensed phases, which is a phenomenon that the additive FF is intrinsically unable to reproduce. The result is a polarizable model for aliphatic ketones and aldehydes including the acyclic sugars uc(d)-allose and uc(d)-psicose, thereby extending the available biomolecules in the Drude polarizable FF.

  9. Drude polarizable force field for aliphatic ketones and aldehydes, and their associated acyclic carbohydrates.

    Science.gov (United States)

    Small, Meagan C; Aytenfisu, Asaminew H; Lin, Fang-Yu; He, Xibing; MacKerell, Alexander D

    2017-02-11

    The majority of computer simulations exploring biomolecular function employ Class I additive force fields (FF), which do not treat polarization explicitly. Accordingly, much effort has been made into developing models that go beyond the additive approximation. Development and optimization of the Drude polarizable FF has yielded parameters for selected lipids, proteins, DNA and a limited number of carbohydrates. The work presented here details parametrization of aliphatic aldehydes and ketones (viz. acetaldehyde, propionaldehyde, butaryaldehyde, isobutaryaldehyde, acetone, and butanone) as well as their associated acyclic sugars (D-allose and D-psicose). LJ parameters are optimized targeting experimental heats of vaporization and molecular volumes, while the electrostatic parameters are optimized targeting QM water interactions, dipole moments, and molecular polarizabilities. Bonded parameters are targeted to both QM and crystal survey values, with the models for ketones and aldehydes shown to be in good agreement with QM and experimental target data. The reported heats of vaporization and molecular volumes represent a compromise between the studied model compounds. Simulations of the model compounds show an increase in the magnitude and the fluctuations of the dipole moments in moving from gas phase to condensed phases, which is a phenomenon that the additive FF is intrinsically unable to reproduce. The result is a polarizable model for aliphatic ketones and aldehydes including the acyclic sugars D-allose and D-psicose, thereby extending the available biomolecules in the Drude polarizable FF.

  10. Scalar Static Polarizabilities of Lanthanides and Actinides

    CERN Document Server

    Dzuba, V A; Flambaum, V V

    2014-01-01

    We calculate scalar static polarizabilities for lanthanides and actinides, the atoms with open $4f$ or $5f$ subshell. We show that polarizabilities of the low states are approximately the same for all states of given configuration and present a way of calculating them reducing valence space to just two or three valence electrons occupying $6s$ and $5d$ states for lanthanides or $7s$ and $6d$ states for actinides while $4f$ and $5f$ states are considered to be in the core. Configuration interaction technique is used to calculate polarizabilities of lanthanides and actinides for all states of the $4f^n6s^2$ and $4f^{n-1}6s^25d$ configurations of lanthanides and all states of the $5f^{n}7s^2$ and $5f^{n-1}7s^26d$ configurations of actinides. Polarizability of the electron core (including f-orbitals) has been calculated in the RPA approximation.

  11. Polarizability tensor and Kramers-Heisenberg induction

    NARCIS (Netherlands)

    Wijers, C.M.J.

    2004-01-01

    A general expression for the semiclassical, nonrelativistic linear polarizability of an arbitrary volume element V has been derived in the long wavelength approximation. The derivation starts from the expectation value of the dipole strength, as in the original Kramers-Heisenberg paper about optical

  12. The virial theorem for the polarizable continuum model

    Energy Technology Data Exchange (ETDEWEB)

    Cammi, R., E-mail: roberto.cammi@unipr.it [Dipartimento di Chimica, Università di Parma, Parco Area delle Scienze 17/A, I-43100 Parma (Italy)

    2014-02-28

    The electronic virial theorem is extended to molecular systems within the framework of the Polarizable Continuum Model (PCM) to describe solvation effects. The theorem is given in the form of a relation involving the components of the energy (kinetic and potential) of a molecular solute and its electrostatic properties (potential and field) at the boundary of the cavity in the continuum medium. The virial theorem is also derived in the presence of the Pauli repulsion component of the solute-solvent interaction. Furthermore, it is shown that these forms of the PCM virial theorem may be related to the virial theorem of more simple systems as a molecule in the presence of fixed point charges, and as an atom in a spherical box with confining potential.

  13. The virial theorem for the Polarizable Continuum Model.

    Science.gov (United States)

    Cammi, R

    2014-02-28

    The electronic virial theorem is extended to molecular systems within the framework of the Polarizable Continuum Model (PCM) to describe solvation effects. The theorem is given in the form of a relation involving the components of the energy (kinetic and potential) of a molecular solute and its electrostatic properties (potential and field) at the boundary of the cavity in the continuum medium. The virial theorem is also derived in the presence of the Pauli repulsion component of the solute-solvent interaction. Furthermore, it is shown that these forms of the PCM virial theorem may be related to the virial theorem of more simple systems as a molecule in the presence of fixed point charges, and as an atom in a spherical box with confining potential.

  14. Statistical field theory description of inhomogeneous polarizable soft matter

    Science.gov (United States)

    Martin, Jonathan M.; Li, Wei; Delaney, Kris T.; Fredrickson, Glenn H.

    2016-10-01

    We present a new molecularly informed statistical field theory model of inhomogeneous polarizable soft matter. The model is based on fluid elements, referred to as beads, that can carry a net monopole of charge at their center of mass and a fixed or induced dipole through a Drude-type distributed charge approach. The beads are thus polarizable and naturally manifest attractive van der Waals interactions. Beyond electrostatic interactions, beads can be given soft repulsions to sustain fluid phases at arbitrary densities. Beads of different types can be mixed or linked into polymers with arbitrary chain models and sequences of charged and uncharged beads. By such an approach, it is possible to construct models suitable for describing a vast range of soft-matter systems including electrolyte and polyelectrolyte solutions, ionic liquids, polymerized ionic liquids, polymer blends, ionomers, and block copolymers, among others. These bead models can be constructed in virtually any ensemble and converted to complex-valued statistical field theories by Hubbard-Stratonovich transforms. One of the fields entering the resulting theories is a fluctuating electrostatic potential; other fields are necessary to decouple non-electrostatic interactions. We elucidate the structure of these field theories, their consistency with macroscopic electrostatic theory in the absence and presence of external electric fields, and the way in which they embed van der Waals interactions and non-uniform dielectric properties. Their suitability as a framework for computational studies of heterogeneous soft matter systems using field-theoretic simulation techniques is discussed.

  15. A Generally Applicable Computer Algorithm Based on the Group Additivity Method for the Calculation of Seven Molecular Descriptors: Heat of Combustion, LogPO/W, LogS, Refractivity, Polarizability, Toxicity and LogBB of Organic Compounds; Scope and Limits of Applicability.

    Science.gov (United States)

    Naef, Rudolf

    2015-10-07

    A generally applicable computer algorithm for the calculation of the seven molecular descriptors heat of combustion, logPoctanol/water, logS (water solubility), molar refractivity, molecular polarizability, aqueous toxicity (protozoan growth inhibition) and logBB (log (cblood/cbrain)) is presented. The method, an extendable form of the group-additivity method, is based on the complete break-down of the molecules into their constituting atoms and their immediate neighbourhood. The contribution of the resulting atom groups to the descriptor values is calculated using the Gauss-Seidel fitting method, based on experimental data gathered from literature. The plausibility of the method was tested for each descriptor by means of a k-fold cross-validation procedure demonstrating good to excellent predictive power for the former six descriptors and low reliability of logBB predictions. The goodness of fit (Q²) and the standard deviation of the 10-fold cross-validation calculation was >0.9999 and 25.2 kJ/mol, respectively, (based on N = 1965 test compounds) for the heat of combustion, 0.9451 and 0.51 (N = 2640) for logP, 0.8838 and 0.74 (N = 1419) for logS, 0.9987 and 0.74 (N = 4045) for the molar refractivity, 0.9897 and 0.77 (N = 308) for the molecular polarizability, 0.8404 and 0.42 (N = 810) for the toxicity and 0.4709 and 0.53 (N = 383) for logBB. The latter descriptor revealing a very low Q² for the test molecules (R² was 0.7068 and standard deviation 0.38 for N = 413 training molecules) is included as an example to show the limits of the group-additivity method. An eighth molecular descriptor, the heat of formation, was indirectly calculated from the heat of combustion data and correlated with published experimental heat of formation data with a correlation coefficient R² of 0.9974 (N = 2031).

  16. Combining a polarizable force-field and a coarse-grained polarizable solvent model. II. Accounting for hydrophobic effects.

    Science.gov (United States)

    Masella, Michel; Borgis, Daniel; Cuniasse, Philippe

    2011-09-01

    A revised and improved version of our efficient polarizable force-field/coarse grained solvent combined approach (Masella, Borgis, and Cuniasse, J. Comput. Chem. 2008, 29, 1707) is described. The polarizable pseudo-particle solvent model represents the macroscopic solvent polarization by induced dipoles placed on mobile pseudo-particles. In this study, we propose a new formulation of the energy term handling the nonelectrostatic interactions among the pseudo-particles. This term is now able to reproduce the energetic and structural response of liquid water due to the presence of a hydrophobic spherical cavity. Accordingly, the parameters of the energy term handling the nonpolar solute/solvent interactions have been refined to reproduce the free-solvation energy of small solutes, based on a standard thermodynamic integration scheme. The reliability of this new approach has been checked for the properties of solvated methane and of the solvated methane dimer, as well as by performing 10 × 20 ns molecular dynamics (MD) trajectories for three solvated proteins. A long-time stability of the protein structures along the trajectories is observed. Moreover, our method still provides a measure of the protein solvation thermodynamic at the same accuracy as standard Poisson-Boltzman continuum methods. These results show the relevance of our approach and its applicability to massively coupled MD schemes to accurately and intensively explore solvated macromolecule potential energy surfaces.

  17. Optical trapping of ultracold dysprosium atoms: transition probabilities, dynamic dipole polarizabilities and van der Waals C 6 coefficients

    Science.gov (United States)

    Li, H.; Wyart, J.-F.; Dulieu, O.; Nascimbène, S.; Lepers, M.

    2017-01-01

    The efficiency of the optical trapping of ultracold atoms depends on the atomic dynamic dipole polarizability governing the atom-field interaction. In this article, we have calculated the real and imaginary parts of the dynamic dipole polarizability of dysprosium in the ground and first excited levels. Due to the high electronic angular momentum of those two states, the polarizabilities possess scalar, vector and tensor contributions that we have computed, on a wide range of trapping wavelengths, using the sum-over-state formula. Using the same formalism, we have also calculated the C 6 coefficients characterizing the van der Waals interaction between two dysprosium atoms in the two lowest levels. We have computed the energies of excited states and the transition probabilities appearing in the sums, using a combination of ab initio and least-square-fitting techniques provided by the Cowan codes and extended in our group. Regarding the real part of the polarizability, for field frequencies far from atomic resonances, the vector and tensor contributions are two-orders-of-magnitude smaller than the scalar contribution, whereas for the imaginary part, the vector and tensor contributions represent a noticeable fraction of the scalar contribution. Finally, our anisotropic C 6 coefficients are much smaller than those published in the literature.

  18. Polarization energy gradients in combined quantum mechanics, effective fragment potential, and polarizable continuum model calculations.

    Science.gov (United States)

    Li, Hui; Gordon, Mark S

    2007-03-28

    A method that combines quantum mechanics (QM), typically a solute, the effective fragment potential (EFP) discrete solvent model, and the polarizable continuum model is described. The EFP induced dipoles and polarizable continuum model (PCM) induced surface charges are determined in a self-consistent fashion. The gradients of these two energies with respect to molecular coordinate changes are derived and implemented. In general, the gradients can be formulated as simple electrostatic forces and torques among the QM nuclei, electrons, EFP static multipoles, induced dipoles, and PCM induced charges. Molecular geometry optimizations can be performed efficiently with these gradients. The formulas derived for EFPPCM can be generally applied to other combined molecular mechanics and continuum methods that employ induced dipoles and charges.

  19. Intramolecular bond length dependence of the anisotropic dispersion coefficients for interactions of rare gas atoms with N2, CO, Cl2, HCl and HBr

    Science.gov (United States)

    Hettema, Hinne; Wormer, Paul E. S.; Thakkar, Ajit J.

    Ab initio many body perturbation theory is used to calculate the imaginary frequency multipole polarizabilities of N2, Cl2, CO, HCl and HBr as a function of bond length. These are combined with previously calculated dynamic polarizabilities for rare gas atoms to obtain the intramolecular bond length dependence of the anisotropic dispersion and induction coefficients through R-8 for AB-X (AB = N2, Cl2, CO, HCl, HBr and X = He, Ne, Ar, Kr, Xe) interactions.

  20. Radiative corrections to the polarizability of helium.

    Science.gov (United States)

    Łach, Grzegorz; Jeziorski, Bogumił; Szalewicz, Krzysztof

    2004-06-11

    The complete alpha(3) QED correction to the helium atom polarizability is computed assuming an infinite nuclear mass and found to be equal to 0.000030666(3) a.u., with the contribution from the electric-field dependence of the Bethe logarithm amounting to 0.000000193(2) a.u. After including the alpha(2) and alpha(3) corrections for the nuclear recoil and the leading part of the alpha(4) QED correction, we find that the molar polarizability of 4He is 0.51725419(9)(4) cm(3)/mol. The first of the two error bounds is dominated by the uncertainty of alpha(4) and higher-order QED corrections and the second reflects the uncertainty of the Avogadro constant.

  1. NQR parameters of complexes and polarizability effect.

    Science.gov (United States)

    Egorochkin, Alexey N; Kuznetsova, Olga V; Khamaletdinova, Nadiya M; Domratcheva-Lvova, Lada G

    2012-01-01

    The literature data on substituent influence on the nuclear quadrupole resonance frequencies (ν), quadrupole coupling constants (e(2) Qq ⋅ h(- 1) ), and asymmetry parameters (η) for 36 series of the H-complexes, charge-transfer complexes, transition metal complexes and other donor-acceptor complexes have been considered, using the correlation analysis. Generally the ν, e(2) Qq ⋅ h(- 1) , and η values were first established to depend on the inductive, resonance, polarizability, and steric effects of substituents. The presence or otherwise of certain effects as well as relation between their contributions are determined by the type of series. The polarizability effect owes its existence to the appearance of an excess charge on the indicator centre as a result of the complexation. The contribution of this effect ranges up to 75%.

  2. Tests of Electric Polarizability on the Lattice

    CERN Document Server

    Guerrero, V X; Christensen, J

    2008-01-01

    Using clover fermions on CP-PACS dynamical configurations, we consider a number of ways of measuring hadronic electric polarizability, an $|\\mathbf{E}|^{2}$ effect in hadron masses, using lattice techniques. We consider the effects of periodic and Dirichlet boundary conditions, the field linearization postulate as well as a quantized electric field. We also consider two ways of formulating the classical vector potential which describes a uniform electric field in combination with the other possibilities.

  3. Electronic structure and polarizability of metallic nanoshells

    Science.gov (United States)

    Prodan, E.; Nordlander, P.

    2002-01-01

    An efficient method for the calculation of the electronic structure of metallic nanoshells is developed. The method is applied to a large nanoshell (of 10 nm in diameter) containing more than 2.5×10 4 conduction electrons. The calculations show that the density of states of the nanoshell is relatively bulk-like. The frequency dependent polarizability is calculated and shown to display strong confinement effects and features similar to what is predicted by semi-classical electrodynamic theory.

  4. Intramolecular bond length dependence of the anisotropic dispersion coefficients for H2-rare gas interactions

    Science.gov (United States)

    Wormer, Paul E. S.; Hettema, Hinne; Thakkar, Ajit J.

    1993-05-01

    Effective states arising from variational perturbation calculations in a full configuration interaction basis are used to calculate dynamic multipole polarizabilities for H2 at seven different bond lengths. These are combined with previously calculated dynamic polarizabilities for rare gas atoms to obtain the intramolecular bond length dependence of the anisotropic C6, C8, and C10 dispersion coefficients for H2-X (X=He, Ne, Ar, Kr, Xe) interactions. The results are generally in good agreement with previous semiempirical estimates where available.

  5. Infrared dynamic polarizability of HD+ rovibrational states

    CERN Document Server

    Koelemeij, J C J

    2011-01-01

    A calculation of dynamic polarizabilities of rovibrational states with vibrational quantum number $v=0-7$ and rotational quantum number $J=0,1$ in the 1s$\\sigma_g$ ground-state potential of HD$^+$ is presented. Polarizability contributions by transitions involving other 1s$\\sigma_g$ rovibrational states are explicitly calculated, whereas contributions by electronic transitions are treated quasi-statically and partially derived from existing data [R.E. Moss and L. Valenzano, \\textit{Molec. Phys.}, 2002, \\textbf{100}, 1527]. Our model is valid for wavelengths $>4~\\mu$m and is used to to assess level shifts due to the blackbody radiation (BBR) electric field encountered in experimental high-resolution laser spectroscopy of trapped HD$^+$ ions. Polarizabilities of 1s$\\sigma_g$ rovibrational states obtained here agree with available existing accurate \\textit{ab initio} results. It is shown that the Stark effect due to BBR is dynamic and cannot be treated quasi-statically, as is often done in the case of atomic ion...

  6. Local softness, softness dipole and polarizabilities of functional groups: application to the side chains of the twenty amino acids

    CERN Document Server

    Krishta, Alisa; Van Alsenoy, Christian; 10.1063/1.3185349

    2010-01-01

    The values of molecular polarizabilities and softnesses of the twenty amino acids were computed ab initio (MP2). By using the iterative Hirshfeld scheme to partition the molecular electronic properties, we demonstrate that the values of the softness of the side chain of the twenty amino acid are clustered in groups reflecting their biochemical classification, namely: aliphatic, basic, acidic, sulfur containing, and aromatic amino acids . The present findings are in agreement with previous results using different approximations and partitioning schemes [P. Senet and F. Aparicio, J. Chem. Phys. 126,145105 (2007)]. In addition, we show that the polarizability of the side chain of an amino acid depends mainly on its number of electrons (reflecting its size) and consequently cannot be used to cluster the amino acids in different biochemical groups, in contrast to the local softness. Our results also demonstrate that the global softness is not simply proportional to the global polarizability in disagreement with th...

  7. Anisotropic Model Colloids

    Science.gov (United States)

    van Kats, C. M.

    2008-10-01

    The driving forces for fundamental research in colloid science are the ability to manage the material properties of colloids and to unravel the forces that play a role between colloids to be able to control and understand the processes where colloids play an important role. Therefore we are searching for colloidal materials with specific physical properties to better understand our surrounding world.Until recently research in colloid science was mainly focused on spherical (isotropic) particles. Monodisperse spherical colloids serve as a model system as they exhibit similar phase behaviour as molecular and atomic systems. Nevertheless, in many cases the spherical shape is not sufficient to reach the desired research goals. Recently the more complex synthesis methods of anisotropic model colloids has strongly developed. This thesis should be regarded as a contribution to this research area. Anisotropic colloids can be used as a building block for complex structures and are expected not only to lead to the construction of full photonic band gap materials. They will also serve as new, more realistic, models systems for their molecular analogues. Therefore the term ‘molecular colloids” is sometimes used to qualify these anisotropic colloidal particles. In the introduction of this thesis, we give an overview of the main synthesis techniques for anisotropic colloids. Chapter 2 describes the method of etching silicon wafers to construct monodisperse silicon rods. They subsequently were oxidized and labeled (coated) with a fluorescent silica layer. The first explorative phase behaviour of these silica rods was studied. The particles showed a nematic ordering in charge stabilized suspensions. Chapter 3 describes the synthesis of colloidal gold rods and the (mesoporous) silica coating of gold rods. Chapter 4 describes the physical and optical properties of these particles when thermal energy is added. This is compared to the case where the particles are irradiated with

  8. Density functional theory/molecular mechanics approach for electronic g-tensors of solvated molecules.

    Science.gov (United States)

    Rinkevicius, Zilvinas; Murugan, N Arul; Kongsted, Jacob; Aidas, Kestutis; Steindal, Arnfinn Hykkerud; Agren, Hans

    2011-04-21

    A general density functional theory/molecular mechanics approach for computation of electronic g-tensors of solvated molecules is presented. We apply the theory to the commonly studied di-tert-butyl nitroxide molecule, the simplest model compound for nitroxide spin labels, and explore the role of an aqueous environment and of various approximations for its treatment. It is found that successive improvements of the solvent shift of the g-tensor are obtained by going from the polarizable continuum model to discrete solvent models of various levels of sophistication. The study shows that an accurate parametrization of the electrostatic potential and polarizability of the solvent molecules in terms of distributed multipole expansions and anisotropic polarizabilities to a large degree relieves the need to explicitly include water molecules in the quantum region, which is the common case in density functional/continuum model approaches. It is also shown that the local dynamics of the solvent around the solute significantly influences the electronic g-tensor and should be included in benchmarking of exchange-correlation functionals for evaluation of solvent shifts of g-tensors. These findings can have important ramifications for the use of advanced hybrid density functional theory/molecular mechanics approaches for modeling spin labels in solvents, proteins, and membrane environments.

  9. Ab Initio Calculations for the Polarizabilities of Small Sulfur Clusters

    Institute of Scientific and Technical Information of China (English)

    BAI Yu-Lin; CHEN Xiang-Rong; CHENG Xiao-Hong; YANG Xiang-Dong

    2005-01-01

    @@ Polarizabilities of small Sn (n = 2-8) clusters are calculated by using the higher-order finite-difference pseudopotential density functional method in real space. We find that the polarizabilities of the clusters are considered to be higher than the value estimated from the "hard sphere" model using the bulk static dielectric constant.The computed polarizabilities per atom tend to decrease with the increasing cluster size. The polarizabilities are closely related to the HOMO-LUMO gaps and the geometrical configurations.

  10. Nonlinear electrophoresis of ideally polarizable particles

    Science.gov (United States)

    Figliuzzi, B.; Chan, W. H. R.; Moran, J. L.; Buie, C. R.

    2014-10-01

    We focus in this paper on the nonlinear electrophoresis of ideally polarizable particles. At high applied voltages, significant ionic exchange occurs between the electric double layer, which surrounds the particle, and the bulk solution. In addition, steric effects due to the finite size of ions drastically modify the electric potential distribution in the electric double layer. In this situation, the velocity field, the electric potential, and the ionic concentration in the immediate vicinity of the particle are described by a complicated set of coupled nonlinear partial differential equations. In the general case, these equations must be solved numerically. In this study, we rely on a numerical approach to determine the electric potential, the ionic concentration, and the velocity field in the bulk solution surrounding the particle. The numerical simulations rely on a pseudo-spectral method which was used successfully by Chu and Bazant [J. Colloid Interface Sci. 315(1), 319-329 (2007)] to determine the electric potential and the ionic concentration around an ideally polarizable metallic sphere. Our numerical simulations also incorporate the steric model developed by Kilic et al. [Phys. Rev. E 75, 021502 (2007)] to account for crowding effects in the electric double layer, advective transport, and for the presence of a body force in the bulk electrolyte. The simulations demonstrate that surface conduction significantly decreases the electrophoretic mobility of polarizable particles at high zeta potential and at high applied electric field. Advective transport in the electric double layer and in the bulk solution is also shown to significantly impact surface conduction.

  11. Linear Absorption and Two-Dimensional Infrared Spectra of N-Methylacetamide in Chloroform Revisited : Polarizability and Multipole Effects

    NARCIS (Netherlands)

    Jansen, Thomas L. C.

    2014-01-01

    The effect of solvent polarizability and multipole effects on the amide I vibrational spectra of a peptide unit is investigated. Four molecular dynamics force fields of increasing complexity for the solvent are used to model both the linear absorption and two-dimensional infrared spectra. It is obse

  12. Magnetic Polarizability of Diquarks in Baryons

    CERN Document Server

    Filip, Peter

    2014-01-01

    We study the response of diquark wave function in \\Lambda-type baryons to strong magnetic fields. It is found that quantum state of J=0 diquark (ud) in the magnetic field changes due to magnetic polarizability, and constituent quarks in (ud) diquark become polarized. The phenomenon influences polarized quark distribution functions \\Delta u(x) and \\Delta d(x), which therefore may be sensitive to the internal electromagnetic fields in hypernuclei. We also speculate, that strange quark polarization in nucleon may originate from the interaction of virtual (ss') quark pairs with the intrinsic magnetic field of nucleon B $\\approx$ 10^13 T.

  13. Nuclear magnetic resonance J coupling constant polarizabilities of hydrogen peroxide

    DEFF Research Database (Denmark)

    Kjær, Hanna; Nielsen, Monia R.; Pagola, Gabriel I.

    2012-01-01

    In this paper we present the so far most extended investigation of the calculation of the coupling constant polarizability of a molecule. The components of the coupling constant polarizability are derivatives of the NMR indirect nuclear spin-spin coupling constant with respect to an external elec...

  14. Analysis of polarizability measurements made with atom interferometry

    CERN Document Server

    Gregoire, Maxwell D; Trubko, Raisa; Cronin, Alexander D

    2016-01-01

    We present revised measurements of the static electric dipole polarizabilities of K, Rb, and Cs based on atom interferometer experiments presented in [Phys. Rev. A 2015, 92, 052513] but now re-analyzed with new calibrations for the magnitude and geometry of the applied electric field gradient. The resulting polarizability values did not change, but the uncertainties were significantly reduced. Then we interpret several measurements of alkali metal atomic polarizabilities in terms of atomic oscillator strengths $f_{ik}$, Einstein coefficients $A_{ik}$, state lifetimes $\\tau_{k}$, transition dipole matrix elements $D_{ik}$, line strengths $S_{ik}$, and van der Waals $C_6$ coefficients. Finally, we combine atom interferometer measurements of polarizabilities with independent measurements of lifetimes and $C_6$ values in order to quantify the residual contribution to polarizability due to all atomic transitions other than the principal $ns$-$np_J$ transitions for alkali metal atoms.

  15. Analysis of Polarizability Measurements Made with Atom Interferometry

    Directory of Open Access Journals (Sweden)

    Maxwell D. Gregoire

    2016-07-01

    Full Text Available We present revised measurements of the static electric dipole polarizabilities of K, Rb, and Cs based on atom interferometer experiments presented in [Phys. Rev. A 2015, 92, 052513] but now re-analyzed with new calibrations for the magnitude and geometry of the applied electric field gradient. The resulting polarizability values did not change, but the uncertainties were significantly reduced. Then, we interpret several measurements of alkali metal atomic polarizabilities in terms of atomic oscillator strengths fik, Einstein coefficients Aik, state lifetimes τk, transition dipole matrix elements Dik, line strengths Sik, and van der Waals C6 coefficients. Finally, we combine atom interferometer measurements of polarizabilities with independent measurements of lifetimes and C6 values in order to quantify the residual contribution to polarizability due to all atomic transitions other than the principal ns-npJ transitions for alkali metal atoms.

  16. Exciton matter sustained by colossal dispersive interactions due to enhanced polarizability: Possible clue to ball lightning

    CERN Document Server

    Georgiev, M; Georgiev, Mladen; Singh, Jai

    2005-01-01

    Recently Gilman has pointed out that the material state of a ball lightning is both highly cohesive and flexible. He makes a specific proposal for a cohesive state arising from (colossal) Van-der-Waals attraction between highly polarizable Rydberg atoms produced under a linear lightning. We accept his general suggestions but propose that the colossal Van-der-Waals coupling may also arise from the enhanced polarizability of surrogate molecular clusters, due to the polaron gap narrowing effect. We consider a few illuminating cases and present calculations for the ammonia molecule. Although being unable to identify the exact nature of the surrogate molecules at least for the time-being, we suggest a general scenario of photoexcited vibronic excitons forming a supersaturated surrogate gas phase in which a ball arises as a result of condensation. The orange color of the luminous ball is due to radiative exciton deexcitation and suggests that there may be a unique surrogate material for ball lightning.

  17. Fast Anisotropic Gauss Filtering

    NARCIS (Netherlands)

    Geusebroek, J.M.; Smeulders, A.W.M.; van de Weijer, J.; Heyden, A.; Sparr, G.; Nielsen, M.; Johansen, P.

    2002-01-01

    We derive the decomposition of the anisotropic Gaussian in a one dimensional Gauss filter in the x-direction followed by a one dimensional filter in a non-orthogonal direction phi. So also the anisotropic Gaussian can be decomposed by dimension. This appears to be extremely efficient from a computin

  18. Fast Anisotropic Gauss Filters

    NARCIS (Netherlands)

    Geusebroek, J.M.; Smeulders, A.W.M.; van de Weijer, J.

    2003-01-01

    We derive the decomposition of the anisotropic Gaussian in a one dimensional Gauss filter in the x-direction phi. So also the anisotropic Gaussian can be decomposed by dimension. This appears to be extremely efficient from a computing perspective. An implementation scheme for normal covolution and f

  19. Polarizabilities of an Annular Cut in the Thick Wall.

    Science.gov (United States)

    Kurennoy, Sergey S.

    1996-05-01

    The electric and magnetic polarizabilities of an aperture are its important characteristics used in the theory of aperture coupling and diffraction of EM waves. The polarizabilities of the aperture having a form of a ring-shaped cut in the plane wall of an arbitrary thickness are calculated by solving corresponding electrostatic or magnetostatic problems using a combination of analytical, variational and numerical methods. The dependences of the polarizabilities on the aperture parameters and on the wall thickness are presented. The results are applied to estimate the beam coupling impedances of button-type beam position monitors.

  20. Polarizable density embedding: a new QM/QM/MM-based computational strategy.

    Science.gov (United States)

    Olsen, Jógvan Magnus Haugaard; Steinmann, Casper; Ruud, Kenneth; Kongsted, Jacob

    2015-05-28

    We present a new QM/QM/MM-based model for calculating molecular properties and excited states of solute-solvent systems. We denote this new approach the polarizable density embedding (PDE) model, and it represents an extension of our previously developed polarizable embedding (PE) strategy. The PDE model is a focused computational approach in which a core region of the system studied is represented by a quantum-chemical method, whereas the environment is divided into two other regions: an inner and an outer region. Molecules belonging to the inner region are described by their exact densities, whereas molecules in the outer region are treated using a multipole expansion. In addition, all molecules in the environment are assigned distributed polarizabilities in order to account for induction effects. The joint effects of the inner and outer regions on the quantum-mechanical core part of the system is formulated using an embedding potential. The PDE model is illustrated for a set of dimers (interaction energy calculations) as well as for the calculation of electronic excitation energies, showing promising results.

  1. Microscopic formulation of nonlocal electrostatics in polar liquids embedding polarizable ions.

    Science.gov (United States)

    Buyukdagli, Sahin; Ala-Nissila, T

    2013-06-01

    Nonlocal electrostatic interactions associated with finite solvent size and ion polarizability are investigated within the mean-field linear response theory. To this end, we introduce a field-theoretic model of a polar liquid composed of linear multipole solvent molecules and embedding polarizable ions modeled as Drude oscillators. Unlike previous dipolar Poisson-Boltzmann formulations treating the solvent molecules as point dipoles, our model is able to qualitatively reproduce the non-local dielectric response behavior of polar liquids observed in molecular dynamics simulations and atomic force microscope experiments for water solvent at charged interfaces. The present theory explains the formation of the associated interfacial hydration layers in terms of a cooperative dipolar response mechanism driven by the reaction of the solvent molecules to their own polarization field. We also incorporate into the theory the relative multipole moments of water molecules obtained from quantum mechanical calculations and show that the multipolar contributions to the dielectric permittivity are largely dominated by the dipolar one. We find that this stems from the mutual cancellation of the first two interfacial hydration layers of opposite net charge for multipolar liquids. Within the same nonlocal dielectric response theory, we show that the induced ion polarizability reverses the interfacial ion density trends predicted by the Poisson-Boltzmann theory, resulting in a surface affinity of coions and exclusion of counterions. The results indicate that the consideration of the discrete charge composition of solvent molecules and ions is the key step towards a microscopic understanding of nonlocal electrostatic effects in polar solvents.

  2. Solvation structure and dynamics of Ni{sup 2+}(aq) from a polarizable force field

    Energy Technology Data Exchange (ETDEWEB)

    Mareš, Jiří, E-mail: jiri.mares@oulu.fi; Vaara, Juha

    2014-10-31

    Highlights: • We parameterize the Ni{sup 2+} ion within the AMOEBA polarizable forcefield. • Besides vdW parameters, we fit also polarizability, Thole damping and charge. • We use an empirical adjustment to account for the transition into condensed phase. • Very good structural and dynamical properties of Ni{sup 2+}(aq) are demonstrated. - Abstract: An aqueous solution of Ni{sup 2+} has often been used as a prototypic transition-metal system for experimental and theoretical studies in nuclear and electron-spin magnetic resonance (NMR and ESR). Molecular dynamics (MD) simulation of Ni{sup 2+}(aq) has been a part of many of these studies. As a transition metal complex, its MD simulation is particularly difficult using common force fields. In this work, we parameterize the Ni{sup 2+} ion for a simulation of the aqueous solution within the modern polarizable force field AMOEBA. We show that a successful parameterization is possible for this specific case when releasing the physical interpretation of the electrostatic and polarization parameters of the force field. In doing so, particularly the Thole damping parameter and also the ion charge and polarizability were used as fitting parameters. The resulting parameterizations give in a MD simulation good structural and dynamical properties of the [Ni(H{sub 2}O){sub 6}]{sup 2+} complex, along with the expected excellent performance of AMOEBA for the water solvent. The presented parameterization is appropriate for high-accuracy simulations of both structural and dynamic properties of Ni{sup 2+}(aq). This work documents possible approaches of parameterization of a transition metal within the AMOEBA force field.

  3. Nucleon Polarizabilities: from Compton Scattering to Hydrogen Atom

    CERN Document Server

    Hagelstein, Franziska; Pascalutsa, Vladimir

    2015-01-01

    We review the current state of knowledge of the nucleon polarizabilities and of their role in nucleon Compton scattering and in hydrogen spectrum. We discuss the basic concepts, the recent lattice QCD calculations and advances in chiral effective-field theory. On the experimental side, we review the ongoing programs aimed to measure the nucleon (scalar and spin) polarizabilities via the Compton scattering processes, with real and virtual photons. A great part of the review is devoted to the general constraints based on unitarity, causality, discrete and continuous symmetries, which result in model-independent relations involving nucleon polarizabilities. We (re-)derive a variety of such relations and discuss their empirical value. The proton polarizability effects are presently the major sources of uncertainty in the assessment of the muonic hydrogen Lamb shift and hyperfine structure. Recent calculations of these effects are reviewed here in the context of the "proton-radius puzzle". We conclude with summary...

  4. Polarizabilities and hyperpolarizabilities of the alkali metal atoms

    Energy Technology Data Exchange (ETDEWEB)

    Fuentealba, P. (Chile Univ., Santiago (Chile). Departamento de Fisica and Centro de Mecanica Cuantica Aplicada (CMCA)); Reyes, O. (Chile Univ., Santiago (Chile). Dept. de Fisica)

    1993-08-14

    The electric static dipole polarizability [alpha], quadrupole polarizability C, dipole-quadrupole polarizability B, and the second dipole hyperpolarizability [gamma] have been calculated for the alkali metal atoms in the ground state. The results are based on a pseudopotential which is able to incorporate the very important core-valence correlation effect through a core polarization potential, and, in an empirical way, the main relativistic effects. The calculated properties compare very well with more elaborated calculations for the Li atom, excepting the second hyperpolarizability [gamma]. For the other atoms, there is neither theoretical nor experimental information about most of the higher polarizabilities. Hence, the results of this paper should be seen as a first attempt to give a complete account of the series expansion of the interaction energy of an alkali metal atom and a static electric field. (author).

  5. Static dipole polarizability of shell-confined hydrogen atom

    Science.gov (United States)

    Sen, K. D.; Garza, Jorge; Vargas, Rubicelia; Aquino, Norberto

    2002-04-01

    Using the Sternheimer perturbation-numerical procedure, calculations of static dipole polarizability are reported for the shell-confined hydrogen atom as defined by two impenetrable concentric spherical walls. Unusually high polarizability states are predicted for the hydrogen atom as the inner sphere radius is increased to larger values inside the outer sphere of a constant radius. Implications of this model in mimicking internal compression leading to the metallic behaviour of the shell-confined hydrogen atoms are discussed.

  6. Anisotropic Contrast Optical Microscope

    CERN Document Server

    Peev, D; Kananizadeh, N; Wimer, S; Rodenhausen, K B; Herzinger, C M; Kasputis, T; Pfaunmiller, E; Nguyen, A; Korlacki, R; Pannier, A; Li, Y; Schubert, E; Hage, D; Schubert, M

    2016-01-01

    An optical microscope is described that reveals contrast in the Mueller matrix images of a thin, transparent or semi-transparent specimen located within an anisotropic object plane (anisotropic filter). The specimen changes the anisotropy of the filter and thereby produces contrast within the Mueller matrix images. Here we use an anisotropic filter composed of a semi-transparent, nanostructured thin film with sub-wavelength thickness placed within the object plane. The sample is illuminated as in common optical microscopy but the light is modulated in its polarization using combinations of linear polarizers and phase plate (compensator) to control and analyze the state of polarization. Direct generalized ellipsometry data analysis approaches permit extraction of fundamental Mueller matrix object plane images dispensing with the need of Fourier expansion methods. Generalized ellipsometry model approaches are used for quantitative image analyses. We demonstrate the anisotropic contrast optical microscope by mea...

  7. Polarizable Simulations with Second order Interaction Model – force field and software for fast polarizable calculations: Parameters for small model systems and free energy calculations

    Science.gov (United States)

    Kaminski, George A.; Ponomarev, Sergei Y.; Liu, Aibing B.

    2009-01-01

    We are presenting POSSIM (POlarizable Simulations with Second order Interaction Model) – a software package and a set of parameters designed for molecular simulations. The key feature of POSSIM is that the electrostatic polarization is taken into account using a previously introduced fast formalism. This permits cutting computational cost of using the explicit polarization by about an order of magnitude. In this article, parameters for water, methane, ethane, propane, butane, methanol and NMA are introduced. These molecules are viewed as model systems for protein simulations. We have achieved our goal of ca. 0.5 kcal/mol accuracy for gas-phase dimerization energies and no more than 2% deviations in liquid state heats of vaporization and densities. Moreover, free energies of hydration of the polarizable methane, ethane and methanol have been calculated using the statistical perturbation theory. These calculations are a model for calculating protein pKa shifts and ligand binding affinities. The free energies of hydration were found to be 2.12 kcal/mol, 1.80 kcal/mol and −4.95 kcal/mol for methane, ethane and methanol, respectively. The experimentally determined literature values are 1.91 kcal/mol, 1.83 kcal/mol and −5.11 kcal/mol. The POSSIM average error in these absolute free energies of hydration is only about 0.13 kcal/mol. Using the statistical perturbation theory with polarizable force fields is not widespread, and we believe that this work opens road to further development of the POSSIM force field and its applications for obtaining accurate energies in protein-related computer modeling. PMID:20209038

  8. Event horizons in the Polarizable Vacuum Model

    CERN Document Server

    Desiato, J T

    2003-01-01

    The Polarizable Vacuum (PV) Model representation of General Relativity (GR) is used to show that an in-falling particle of matter will reach the central mass object in a finite amount of proper time, as measured along the world line of the particle, when using the PV Metric. It is shown that the in-falling particle passes through an event horizon, analogous to that found in the Schwarzschild solution of GR. Once it passes through this horizon, any light signal emitted outward by the in-falling particle will be moving slower than the in-falling particle, due to the reduced speed of light in this region. Therefore the signal can never escape this horizon. However, the light emitted by a stationary object below the horizon is exponentially red-shifted and can escape along the null geodesics, as was originally predicted by the PV Model. A static, non-rotating charge distribution is added to the central mass and the PV equivalent to the Reissner-Nordstrom metric is derived. It is illustrated that the dipole moment...

  9. Mechanism of a strongly anisotropic MoIII-CN-MnII spin-spin coupling in molecular magnets based on the [Mo(CN)(7)](4-) heptacyanometalate: a new strategy for single-molecule magnets with high blocking temperatures.

    Science.gov (United States)

    Mironov, Vladimir S; Chibotaru, Liviu F; Ceulemans, Arnout

    2003-08-13

    Unusual spin coupling between Mo(III) and Mn(II) cyano-bridged ions in bimetallic molecular magnets based on the [Mo(III)(CN)(7)](4-) heptacyanometalate is analyzed in terms of the superexchange theory. Due to the orbital degeneracy and strong spin-orbit coupling on Mo(III), the ground state of the pentagonal-bipyramidal [Mo(III)(CN)(7)](4-) complex corresponds to an anisotropic Kramers doublet. Using a specially adapted kinetic exchange model we have shown that the Mo(III)-CN-Mn(II) superexchange interaction is extremely anisotropic: it is described by an Ising-like spin Hamiltonian JS(z)(Mo) S(z)(Mn) for the apical pairs and by the J(z)S(z)(Mo) S(z)(Mn) + J(xy)(Sx(Mo) Sx(Mn) + Sy(Mo) Sy(Mn)) spin Hamiltonian for the equatorial pairs (in the latter case J(z) and J(xy) can have opposite signs). This anisotropy resulted from an interplay of several Ising-like (Sz(Mo) Sz(Mn)) and isotropic (S(Mo)S(Mn)) ferro- and antiferromagnetic contributions originating from metal-to-metal electron transfers through the pi and sigma orbitals of the cyano bridges. The Mo(III)-CN-Mn(II) exchange anisotropy is distinct from the anisotropy of the g-tensor of [Mo(III)(CN)(7)](4-); moreover, there is no correlation between the exchange anisotropy and g-tensor anisotropy. We indicate that highly anisotropic spin-spin couplings (such as the Ising-like JS(z)(Mo) S(z)(Mn)) combined with large exchange parameters represent a very important source of the global magnetic anisotropy of polyatomic molecular magnetic clusters. Since the total spin of such clusters is no longer a good quantum number, the spin spectrum pattern can differ considerably from the conventional scheme described by the zero-field splitting of the isotropic spin of the ground state. As a result, the spin reorientation barrier of the magnetic cluster may be considerably larger. This finding opens a new way in the strategy of designing single-molecule magnets (SMM) with unusually high blocking temperatures. The use of

  10. RESEARCH NOTE Static dielectric constant of the polarizable NCC water model

    Science.gov (United States)

    Millot, Jean-Christophe Soetens Marilia T. C. Martins Costa Claude

    The static dielectric constant epsilon0 of the ab initio water model NCC including polarizability (Niesar, U., Corongiu, G., Clementi, E., Kneller, G. R., and Bhattacharya, D. K., 1990, J. phys. Chem., 94, 7949) has been computed by molecular dynamics simulation at 25oC and a density of 1gcm-3. The long range electrostatic interactions are taken into account by the reaction field method. Values of 100 8 and 8ps are found for the static dielectric constant and dielectric relaxation time, respectively.

  11. Dynamics of ions in a water drop using the AMOEBA polarizable force field

    Science.gov (United States)

    Thaunay, Florian; Ohanessian, Gilles; Clavaguéra, Carine

    2017-03-01

    Various ions carrying a charge from -2 to +3 were confined in a drop of 100 water molecules as a way to model coordination properties inside the cluster and at the interface. The behavior of the ions has been followed by molecular dynamics with the AMOEBA polarizable force field. Multiply charged ions and small singly charged ions are found to lie inside the droplet, while bigger monovalent ions sit near the surface. The results provide a coherent picture of average structural properties as well as residence times for which a general trend is proposed, especially for the anions.

  12. Symmetry of the polarizability tensors for molecules with D 5h and I h symmetry

    Science.gov (United States)

    Ramaniah, Lavanya M.; Nair, Selvakumar V.; Rustagi, Kailash C.

    1993-02-01

    We present the spatial symmetry relations between the components of the linear and nonlinear electric dipolar polarizability tensors for the symmetry groups of C 60 and C 70 molecules viz., I h and D 5h. We show that the first hyperpolarizability β of C 7 0 vanishes although the molecule is not inversion symmetric. The second hyperpolarizability γ for C 60 has the same structure as that for an isotropic system. Based on these results, optical harmonic generation measurements to study the inter-molecular bonding in C 60 and C 70 crystals are suggested.

  13. A new extension of the polarizable continuum model: Toward a quantum chemical description of chemical reactions at extreme high pressure.

    Science.gov (United States)

    Cammi, Roberto

    2015-11-15

    A quantum chemical method for studying potential energy surfaces of reactive molecular systems at extreme high pressures is presented. The method is an extension of the standard Polarizable Continuum Model that is usually used for Quantum Chemical study of chemical reactions at a standard condition of pressure. The physical basis of the method and the corresponding computational protocol are described in necessary detail, and an application of the method to the dimerization of cyclopentadiene (up to 20 GPa) is reported.

  14. Statistical Anisotropy from Anisotropic Inflation

    CERN Document Server

    Soda, Jiro

    2012-01-01

    We review an inflationary scenario with the anisotropic expansion rate. An anisotropic inflationary universe can be realized by a vector field coupled with an inflaton, which can be regarded as a counter example to the cosmic no-hair conjecture. We show generality of anisotropic inflation and derive a universal property. We formulate cosmological perturbation theory in anisotropic inflation. Using the formalism, we show anisotropic inflation gives rise to the statistical anisotropy in primordial fluctuations. We also explain a method to test anisotropic inflation using the cosmic microwave background radiation (CMB).

  15. Universal iso-density polarizable continuum model for molecular solvents

    CERN Document Server

    Gunceler, Deniz

    2014-01-01

    Implicit electron-density solvation models based on joint density-functional theory offer a computationally efficient solution to the problem of calculating thermodynamic quantities of solvated systems from first-principles quantum mechanics. However, despite much recent interest in such models, to date the applicability of such models to non-aqueous solvents has been limited because the determination of the model parameters requires fitting to a large database of experimental solvation energies for each new solvent considered. This work presents an alternate approach which allows development of new solvation models for a large class of protic and aprotic solvents from only simple, single-molecule ab initio calculations and readily available bulk thermodynamic data. We find that this model is accurate to nearly 1.7 kcal/mol even for solvents outside our development set.

  16. Revisiting a many-body model for water based on a single polarizable site: from gas phase clusters to liquid and air/liquid water systems.

    Science.gov (United States)

    Réal, Florent; Vallet, Valérie; Flament, Jean-Pierre; Masella, Michel

    2013-09-21

    We present a revised version of the water many-body model TCPE [M. Masella and J.-P. Flament, J. Chem. Phys. 107, 9105 (1997)], which is based on a static three charge sites and a single polarizable site to model the molecular electrostatic properties of water, and on an anisotropic short range many-body energy term specially designed to accurately model hydrogen bonding in water. The parameters of the revised model, denoted TCPE/2013, are here developed to reproduce the ab initio energetic and geometrical properties of small water clusters (up to hexamers) and the repulsive water interactions occurring in cation first hydration shells. The model parameters have also been refined to reproduce two liquid water properties at ambient conditions, the density and the vaporization enthalpy. Thanks to its computational efficiency, the new model range of applicability was validated by performing simulations of liquid water over a wide range of temperatures and pressures, as well as by investigating water liquid/vapor interfaces over a large range of temperatures. It is shown to reproduce several important water properties at an accurate enough level of precision, such as the existence liquid water density maxima up to a pressure of 1000 atm, the water boiling temperature, the properties of the water critical point (temperature, pressure, and density), and the existence of a "singularity" temperature at about 225 K in the supercooled regime. This model appears thus to be particularly well-suited for characterizing ion hydration properties under different temperature and pressure conditions, as well as in different phases and interfaces.

  17. Pion Polarizabilities from $\\gamma\\gamma\\to\\pi\\pi$ Analysis

    CERN Document Server

    Dai, Ling-Yun

    2016-01-01

    We present results for pion polarizabilities predicted using dispersion relations from our earlier Amplitude Analysis of world data on two photon production of meson pairs. The helicity-zero polarizabilities are rather stable and insensitive to uncertainties in cross-channel exchanges. The need is first to confirm the recent result on $(\\alpha_1-\\beta_1)$ for the charged pion by COMPASS at CERN to an accuracy of 10\\% by measuring the $\\gamma\\gamma\\to\\pi^+\\pi^-$ cross-section to an uncertainty of ~1\\%. Then the same polarizability, but for the $\\pi^0$, is fixed to be $(\\alpha_1-\\beta_1)_{\\pi^0}=(0.9\\pm0.2)\\times 10^{-4}$ fm$^{3}$. By analyzing the correlation between uncertainties in the meson polarizability and those in $\\gamma\\gamma$ cross-sections, we suggest experiments need to measure these cross-sections between $\\sqrt{s}\\simeq 350$ and 600~MeV. The $\\pi^0\\pi^0$ cross-section then makes the $(\\alpha_2-\\beta_2)_{\\pi^0}$ the easiest helicity-two polarizability to determine.

  18. Anisotropic hydrodynamics -- basic concepts

    CERN Document Server

    Florkowski, Wojciech; Ryblewski, Radoslaw; Strickland, Michael

    2013-01-01

    Due to the rapid longitudinal expansion of the quark-gluon plasma created in relativistic heavy ion collisions, potentially large local rest frame momentum-space anisotropies are generated. The magnitude of these momentum-space anisotropies can be so large as to violate the central assumption of canonical viscous hydrodynamical treatments which linearize around an isotropic background. In order to better describe the early-time dynamics of the quark gluon plasma, one can consider instead expanding around a locally anisotropic background which results in a dynamical framework called anisotropic hydrodynamics. In this proceedings contribution we review the basic concepts of the anisotropic hydrodynamics framework presenting viewpoints from both the phenomenological and microscopic points of view.

  19. Quasiparticle anisotropic hydrodynamics

    CERN Document Server

    Alqahtani, Mubarak

    2016-01-01

    We study an azimuthally-symmetric boost-invariant quark-gluon plasma using quasiparticle anisotropic hydrodynamics including the effects of both shear and bulk viscosities. We compare results obtained using the quasiparticle method with the standard anisotropic hydrodynamics and viscous hydrodynamics. We consider the predictions of the three methods for the differential particle spectra and mean transverse momentum. We find that the three methods agree for small shear viscosity to entropy density ratio, $\\eta/s$, but show differences at large $\\eta/s$. Additionally, we find that the standard anisotropic hydrodynamics method shows suppressed production at low transverse-momentum compared to the other two methods, and the bulk-viscous correction can drive the primordial particle spectra negative at large $p_T$ in viscous hydrodynamics.

  20. Anisotropic contrast optical microscope

    Science.gov (United States)

    Peev, D.; Hofmann, T.; Kananizadeh, N.; Beeram, S.; Rodriguez, E.; Wimer, S.; Rodenhausen, K. B.; Herzinger, C. M.; Kasputis, T.; Pfaunmiller, E.; Nguyen, A.; Korlacki, R.; Pannier, A.; Li, Y.; Schubert, E.; Hage, D.; Schubert, M.

    2016-11-01

    An optical microscope is described that reveals contrast in the Mueller matrix images of a thin, transparent, or semi-transparent specimen located within an anisotropic object plane (anisotropic filter). The specimen changes the anisotropy of the filter and thereby produces contrast within the Mueller matrix images. Here we use an anisotropic filter composed of a semi-transparent, nanostructured thin film with sub-wavelength thickness placed within the object plane. The sample is illuminated as in common optical microscopy but the light is modulated in its polarization using combinations of linear polarizers and phase plate (compensator) to control and analyze the state of polarization. Direct generalized ellipsometry data analysis approaches permit extraction of fundamental Mueller matrix object plane images dispensing with the need of Fourier expansion methods. Generalized ellipsometry model approaches are used for quantitative image analyses. These images are obtained from sets of multiple images obtained under various polarizer, analyzer, and compensator settings. Up to 16 independent Mueller matrix images can be obtained, while our current setup is limited to 11 images normalized by the unpolarized intensity. We demonstrate the anisotropic contrast optical microscope by measuring lithographically defined micro-patterned anisotropic filters, and we quantify the adsorption of an organic self-assembled monolayer film onto the anisotropic filter. Comparison with an isotropic glass slide demonstrates the image enhancement obtained by our method over microscopy without the use of an anisotropic filter. In our current instrument, we estimate the limit of detection for organic volumetric mass within the object plane of ≈49 fg within ≈7 × 7 μm2 object surface area. Compared to a quartz crystal microbalance with dissipation instrumentation, where contemporary limits require a total load of ≈500 pg for detection, the instrumentation demonstrated here improves

  1. Anisotropic Weyl invariance

    CERN Document Server

    Pérez-Nadal, Guillem

    2016-01-01

    We consider a non-relativistic free scalar field theory with a type of anisotropic scale invariance in which the number of coordinates "scaling like time" is generically greater than one. We propose the Cartesian product of two curved spaces, with the metric of each space parameterized by the other space, as a notion of curved background to which the theory can be extended. We study this type of geometries, and find a family of extensions of the theory to curved backgrounds in which the anisotropic scale invariance is promoted to a local, Weyl-type symmetry.

  2. Mixture of Anisotropic Fluids

    Science.gov (United States)

    Florkowski, W.; Maj, R.

    The recently introduced approach describing coupled quark and gluon anisotropic fluids is generalized to include explicitly the transitions between quarks and gluons. We study the effects of such processes on the thermalization rate of anisotropic systems. We find that the quark-gluon transitions may enhance the overall thermalization rate in the cases where the initial momentum anisotropies correspond to mixed oblate-prolate or prolate configurations. On the other hand, no effect on the thermalization rate is found in the case of oblate configurations. The observed regularities are connected with the late-time behavior of the analyzed systems which is described either by the exponential decay or the power law.

  3. Mixture of anisotropic fluids

    CERN Document Server

    Florkowski, Wojciech

    2013-01-01

    The recently introduced approach describing coupled quark and gluon anisotropic fluids is generalized to include explicitly the transitions between quarks and gluons. We study the effects of such processes on the thermalization rate of anisotropic systems. We find that the quark-gluon transitions may enhance the overall thermalization rate in the cases where the initial momentum anisotropies correspond to mixed oblate-prolate or prolate configurations. On the other hand, no effect on the thermalization rate is found in the case of oblate configurations. The observed regularities are connected with the late-time behavior of the analyzed systems which is described either by the exponential decay or the power law.

  4. Anisotropic elastic plates

    CERN Document Server

    Hwu, Chyanbin

    2010-01-01

    As structural elements, anisotropic elastic plates find wide applications in modern technology. The plates here are considered to be subjected to not only in plane load but also transverse load. In other words, both plane and plate bending problems as well as the stretching-bending coupling problems are all explained in this book. In addition to the introduction of the theory of anisotropic elasticity, several important subjects have are discussed in this book such as interfaces, cracks, holes, inclusions, contact problems, piezoelectric materials, thermoelastic problems and boundary element a

  5. Most probable distance between the nucleus and HOMO electron: the latent meaning of atomic radius from the product of chemical hardness and polarizability.

    Science.gov (United States)

    Szarek, Paweł; Grochala, Wojciech

    2014-11-06

    The simple relationship between size of an atom, the Pearson hardness, and electronic polarizability is described. The estimated atomic radius correlates well with experimental as well as theoretical covalent radii reported in the literature. Furthermore, the direct connection of atomic radius to HOMO electron density and important notions of conceptual DFT (such as frontier molecular orbitals and Fukui function) has been shown and interpreted. The radial maximum of HOMO density distribution at (αη)(1/2) minimizes the system energy. Eventually, the knowledge of the Fukui function of an atom is sufficient to estimate its electronic polarizability, chemical potential, and hardness.

  6. Dielectric and terahertz spectroscopy of polarizable and nonpolarizable water models: a comparative study.

    Science.gov (United States)

    Sega, M; Schröder, C

    2015-03-01

    Using extensive classical molecular dynamics simulations, we compute the dielectric and far-infrared spectra of nine popular water models, including polarizable and nonpolarizable ones. We analyze the dielectric spectra using a two-relaxation model that allows one to extract the characteristic time of both the main dielectric relaxation and the fast relaxation. The use of a Cole-Cole functional form permits also quantitative assessment of the absence of deviations from the Debye form of the main dielectric peak. In the THz region of the spectrum, we compute the infrared absorbance caused by molecular libration, which appears to be qualitatively different for three main groups of molecular models. The complexity of the librational band is further investigated by decomposing the spectrum into the contributions of water fractions with a different number of hydrogen-bonded neighbors.

  7. Distant-ion dragging of polarizable nanodroplets and solvated DNA on nanotubes

    Science.gov (United States)

    Wang, Boyang; Kral, Petr

    2008-03-01

    Long distance Coulombic coupling allows efficient molecular dragging at the nanoscale by moving electrons, ions and molecules [1]. We use molecular dynamics simulations to show that ions intercalated inside semiconducting single-wall carbon nanotubes (SWNT) can be solvated in polarizable nanodroplets adsorbed on the SWNTs, and the coupled systems can be dragged by electric fields [2]. We also demonstrate that solvated single-strand DNA molecules adsorbed on SWNTs can be driven by ionic solutions flowing inside the tubes. These phenomena could be applied in molecular delivery, separation, desalination and be integrated in modern lab-on-a-chip technologies. [1] Boyang Wang and Petr Kral, JACS 128, 15984 (2006). [2] Boyang Wang and Petr Kral, submitted.

  8. Anisotropic models for compact stars

    CERN Document Server

    Maurya, S K; Ray, Saibal; Dayanandan, Baiju

    2015-01-01

    In the present paper we obtain an anisotropic analogue of Durgapal-Fuloria (1985) perfect fluid solution. The methodology consists of contraction of anisotropic factor $\\Delta$ by the help of both metric potentials $e^{\

  9. Damped Response Theory in Combination with Polarizable Environments: The Polarizable Embedding Complex Polarization Propagator Method.

    Science.gov (United States)

    Pedersen, Morten N; Hedegård, Erik D; Olsen, Jógvan Magnus H; Kauczor, Joanna; Norman, Patrick; Kongsted, Jacob

    2014-03-11

    We present a combination of the polarizable embedding (PE) scheme with the complex polarization propagator (CPP) method with the aim of calculating response properties including relaxation for large and complex systems. This new approach, termed PE-CPP, will benefit from the highly advanced description of the environmental electrostatic potential and polarization in the PE method as well as the treatment of near-resonant effects in the CPP approach. The PE-CPP model has been implemented in a Kohn-Sham density functional theory approach, and we present pilot calculations exemplifying the implementation for the UV/vis and carbon K-edge X-ray absorption spectra of the protein plastocyanin. Furthermore, technical details associated with a PE-CPP calculation are discussed.

  10. Analytic behavior of the QED polarizability function at finite temperature

    Directory of Open Access Journals (Sweden)

    A. Bernal

    2012-03-01

    Full Text Available We revisit the analytical properties of the static quasi-photon polarizability function for an electron gas at finite temperature, in connection with the existence of Friedel oscillations in the potential created by an impurity. In contrast with the zero temperature case, where the polarizability is an analytical function, except for the two branch cuts which are responsible for Friedel oscillations, at finite temperature the corresponding function is non analytical, in spite of becoming continuous everywhere on the complex plane. This effect produces, as a result, the survival of the oscillatory behavior of the potential. We calculate the potential at large distances, and relate the calculation to the non-analytical properties of the polarizability.

  11. Pygmy dipole resonance and dipole polarizability in {sup 90}Zr

    Energy Technology Data Exchange (ETDEWEB)

    Iwamoto, C.; Tamii, A.; Shima, T.; Hashimoto, T.; Suzuki, T.; Fujita, H.; Hatanaka, K. [Research Center for Nuclear Physics, Osaka University, Ibaraki, Osaka 567-0047 (Japan); Utsunomiya, H.; Akimune, H.; Yamagata, T.; Okamoto, A.; Kondo, T. [Department of Physics, Konan University, Okamoto 8-9-1, Higashinada, Kobe 658-8501 (Japan); Nakada, H. [Department of Physics, Graduate School of Science, Chiba University, Yayoi-cho 1-33, Inage, Chiba 263-8522 (Japan); Kawabata, T. [Department of Physics, Kyoto University, Kyoto 606-8502 (Japan); Fujita, Y. [Department of Physics, Osaka University, Toyonaka, Osaka, 560-0043 (Japan); Matsubara, H. [RIKEN Nishina Center, Wako, Saitama 351-0198 (Japan); Shimbara, Y.; Nagashima, M. [Department of Physics, Niigata University, Niigata 950-21-2 (Japan); Sakuda, M.; Mori, T. [Department of Physics, Okayama University, Okayama 900-0082 (Japan); and others

    2014-05-02

    Electric dipole (E1) reduced transition probability B(E1) of {sup 90}Zr was obtained by the inelastic proton scattering near 0 degrees using a 295 MeV proton beam and multipole decomposition analysis of the angular distribution by the distorted-wave Born approximation with the Hartree-Fock plus random-phase approximation model and inclusion of El Coulomb excitation, and the E1 strength of the pygmy dipole resonance was found in the vicinity of the neutron threshold in the low-energy tail of the giant dipole resonance. Using the data, we plan to determine the precise dipole polarizability α{sub D} which is defined as an inversely energy-weighted sum value of the elecrric dipole strength. The dipole polarizability is expected to constrain the symmetry energy term of the neutron matter equation of state. Thus systematical measurement of the dipole polarizability is important.

  12. Pygmy dipole resonance and dipole polarizability in 90Zr

    Science.gov (United States)

    Iwamoto, C.; Tamii, A.; Utsunomiya, H.; Akimune, H.; Nakada, H.; Shima, T.; Hashimoto, T.; Yamagata, T.; Kawabata, T.; Fujita, Y.; Matsubara, H.; Suzuki, T.; Fujita, H.; Shimbara, Y.; Nagashima, M.; Sakuda, M.; Mori, T.; Izumi, T.; Okamoto, A.; Kondo, T.; Lui, T.-W.; Bilgier, B.; Kozer, H. C.; Hatanaka, K.

    2014-05-01

    Electric dipole (E1) reduced transition probability B(E1) of 90Zr was obtained by the inelastic proton scattering near 0 degrees using a 295 MeV proton beam and multipole decomposition analysis of the angular distribution by the distorted-wave Born approximation with the Hartree-Fock plus random-phase approximation model and inclusion of El Coulomb excitation, and the E1 strength of the pygmy dipole resonance was found in the vicinity of the neutron threshold in the low-energy tail of the giant dipole resonance. Using the data, we plan to determine the precise dipole polarizability αD which is defined as an inversely energy-weighted sum value of the elecrric dipole strength. The dipole polarizability is expected to constrain the symmetry energy term of the neutron matter equation of state. Thus systematical measurement of the dipole polarizability is important.

  13. Chiral perturbation theory of muonic hydrogen Lamb shift: polarizability contribution

    CERN Document Server

    Alarcón, Jose Manuel; Pascalutsa, Vladimir

    2013-01-01

    The proton polarizability effect in the muonic-hydrogen Lamb shift comes out as a prediction of baryon chiral perturbation theory at leading order and our calculation yields for it: $\\Delta E^{(\\mathrm{pol})} (2P-2S) = 8^{+3}_{-1}\\, \\mu$eV. This result is consistent with most of evaluations based on dispersive sum rules, but is about a factor of two smaller than the recent result obtained in {\\em heavy-baryon} chiral perturbation theory. We also find that the effect of $\\Delta(1232)$-resonance excitation on the Lamb-shift is suppressed, as is the entire contribution of the magnetic polarizability; the electric polarizability dominates. Our results reaffirm the point of view that the proton structure effects, beyond the charge radius, are too small to resolve the `proton radius puzzle'.

  14. Analytic behavior of the QED polarizability function at finite temperature

    Energy Technology Data Exchange (ETDEWEB)

    Bernal, A. [Dept. de Matematica Aplicada i Analisi, Universitat de Barcelona. Av Joan XXIII s/n Edifici A, Escala A, Tercer pis, Matematiques 08028, Barcelona (Spain); Perez, A. [Departament de Fisica Teorica and IFIC, Universitat de Valencia-CSIC, Dr. Moliner 50, 46100-Burjassot (Spain)

    2012-03-15

    We revisit the analytical properties of the static quasi-photon polarizability function for an electron gas at finite temperature, in connection with the existence of Friedel oscillations in the potential created by an impurity. In contrast with the zero temperature case, where the polarizability is an analytical function, except for the two branch cuts which are responsible for Friedel oscillations, at finite temperature the corresponding function is non analytical, in spite of becoming continuous everywhere on the complex plane. This effect produces, as a result, the survival of the oscillatory behavior of the potential. We calculate the potential at large distances, and relate the calculation to the non-analytical properties of the polarizability.

  15. Open-ended response theory with polarizable embedding: multiphoton absorption in biomolecular systems.

    Science.gov (United States)

    Steindal, Arnfinn Hykkerud; Beerepoot, Maarten T P; Ringholm, Magnus; List, Nanna Holmgaard; Ruud, Kenneth; Kongsted, Jacob; Olsen, Jógvan Magnus Haugaard

    2016-10-12

    We present the theory and implementation of an open-ended framework for electric response properties at the level of Hartree-Fock and Kohn-Sham density functional theory that includes effects from the molecular environment modeled by the polarizable embedding (PE) model. With this new state-of-the-art multiscale functionality, electric response properties to any order can be calculated for molecules embedded in polarizable atomistic molecular environments ranging from solvents to complex heterogeneous macromolecules such as proteins. In addition, environmental effects on multiphoton absorption (MPA) properties can be studied by evaluating single residues of the response functions. The PE approach includes mutual polarization effects between the quantum and classical parts of the system through induced dipoles that are determined self-consistently with respect to the electronic density. The applicability of our approach is demonstrated by calculating MPA strengths up to four-photon absorption for the green fluorescent protein. We show how the size of the quantum region, as well as the treatment of the border between the quantum and classical regions, is crucial in order to obtain reliable MPA predictions.

  16. Anisotropic Lyra cosmology

    Indian Academy of Sciences (India)

    B B Bhowmik; A Rajput

    2004-06-01

    Anisotropic Bianchi Type-I cosmological models have been studied on the basis of Lyra's geometry. Two types of models, one with constant deceleration parameter and the other with variable deceleration parameter have been derived by considering a time-dependent displacement field.

  17. Atomic volumes and polarizabilities in density-functional theory.

    Science.gov (United States)

    Kannemann, Felix O; Becke, Axel D

    2012-01-21

    Becke and Johnson introduced an ad hoc definition of atomic volume [J. Chem. Phys. 124, 014204 (2006)] in order to obtain atom-in-molecule polarizabilities from free-atom polarizabilities in their nonempirical exchange-hole dipole moment model of dispersion interactions. Here we explore the dependence of Becke-Johnson atomic volumes on basis sets and density-functional approximations and provide reference data for all atoms H-Lr. A persuasive theoretical foundation for the Becke-Johnson definition is also provided.

  18. Electric polarizability of neutral hadrons from lattice QCD

    Science.gov (United States)

    Lee, Frank; Alexandru, Andrei; Lujan, Michael; Freeman, Walter

    2017-01-01

    We report on the electric polarizability for the neutron, neutral pion, and neutral kaon from lattice QCD. The results are based on dynamical QCD ensembles at two different pion masses: 306 and 227 MeV. An infinite volume extrapolation is performed for each hadron at both pion masses. The resulting polarizabilities are compared with other lattice calculations, ChPT, and experiment. This work is supported in part by the NSF CAREER grant PHY-1151648, the U.S. Department of Energy grant DE-FG02-95ER40907, and the ARCS foundation.

  19. Retrieving the complex polarizability of single plasmonic nanoresonators

    Science.gov (United States)

    Celebrano, M.; Savoini, M.; Biagioni, P.; Zavelani-Rossi, M.; Adam, P.-M.; Duò, L.; Cerullo, G.; Finazzi, M.

    2009-10-01

    The complex optical polarizability of a nano-oscillator determines the way it couples to light and to other nano-objects in its environment. Hence, its experimental evaluation at the single-particle level represents a crucial task in nano-optics. In this work we demonstrate that both phase and amplitude of a nanoresonator polarizability, which are embedded in its near-field response, can be decoupled by combining near-field and confocal far-field extinction imagings. The interpretation of our measurements based on a simple analytical model is further confirmed by finite-difference time-domain calculations.

  20. The Magnetic Shielding Polarizabilities of Some Tetrahedral Molecules

    Directory of Open Access Journals (Sweden)

    Paul Chittenden

    2000-09-01

    Full Text Available TMS is the commonest standard reference for both protons and 13C NMR spectroscopy. The Magnetic Shielding and its Polarizabilities, plus the static polarizability have been calculated for TMS, tetramethyl ammonium cation and 2,2-dimethylpropane. An investigation of continuum solvation effects on these highly symmetrical molecules, whose first surviving electric moment is the octopole, showed interaction with solvent makes little change to these magnetic properties. This small change is however consistent with both the high symmetry of the molecules and the available extensive experimental data for TMS. A rationalization of the signs and magnitudes of A in a sequence of related molecules has been suggested.

  1. A QM/MM Approach Using the AMOEBA Polarizable Embedding: From Ground State Energies to Electronic Excitations.

    Science.gov (United States)

    Loco, Daniele; Polack, Étienne; Caprasecca, Stefano; Lagardère, Louis; Lipparini, Filippo; Piquemal, Jean-Philip; Mennucci, Benedetta

    2016-08-09

    A fully polarizable implementation of the hybrid quantum mechanics/molecular mechanics approach is presented, where the classical environment is described through the AMOEBA polarizable force field. A variational formalism, offering a self-consistent relaxation of both the MM induced dipoles and the QM electronic density, is used for ground state energies and extended to electronic excitations in the framework of time-dependent density functional theory combined with a state specific response of the classical part. An application to the calculation of the solvatochromism of the pyridinium N-phenolate betaine dye used to define the solvent ET(30) scale is presented. The results show that the QM/AMOEBA model not only properly describes specific and bulk effects in the ground state but it also correctly responds to the large change in the solute electronic charge distribution upon excitation.

  2. Static field dependence of the Raman polarizability, demonstrated in polystyrene

    Science.gov (United States)

    Aussenegg, Franz R.; Lippitsch, Max E.; Möller, Reinhard

    1982-01-01

    The nonlinearity of the Raman polarizability of polystyrene is revealed by applying a static electric field of ≈ 1 MV/cm to the sample while measuring the Raman intensity. A special experimental technique allows registration of relative intensity variations of 10 -3. The results can be understood using a simple theoretical model.

  3. Modules of systems of measures on polarizable Carnot groups

    Science.gov (United States)

    Brakalova, M.; Markina, I.; Vasil'ev, A.

    2016-10-01

    The paper presents a study of Fuglede's p-module of systems of measures in condensers in polarizable Carnot groups. In particular, we calculate the p-module of measures in spherical ring domains, find the extremal measures, and finally, extend a theorem by Rodin to these groups.

  4. Static electric dipole polarizability of lithium atoms in Debye plasmas

    Institute of Scientific and Technical Information of China (English)

    Ning Li-Na; Qi Yue-Ying

    2012-01-01

    The static electric dipole polarizabilities of the ground state and n ≤ 3 excited states of a lithium atom embedded in a weekly coupled plasma environment are investigated as a function of the plasma screening radium.The plasma screening of the Coulomb interaction is described by the Debye-Hückel potential and the interaction between the valence electron and the atomic core is described by a model potential.The electron energies and wave functions for both the bound and continuum states are calculated by solving the Schr(o)dinger equation numerically using the symplectic integrator.The oscillator strengths,partial-wave,and total static dipole polarizabilities of the ground state and n ≤ 3 excited states of the lithium atom are calculated.Comparison of present results with thosc of other authors,when available,is made.The results for the 2s ground state demonstrated that the oscillator strengths and the static dipole polarizabilities from np orbitals do not always increase or decrease with the plasma screening effect increasing,unlike that for hydrogen-like ions,especially for 2s→3p transition there is a zero value for both the oscillator strength and the static dipole polarizability for screening length D =10.3106a0,which is associated with the Cooper minima.

  5. Communication: A simplified coupled-cluster Lagrangian for polarizable embedding

    Energy Technology Data Exchange (ETDEWEB)

    Krause, Katharina; Klopper, Wim, E-mail: klopper@kit.edu [Karlsruhe Institute of Technology (KIT), Institute of Physical Chemistry, Theoretical Chemistry Group, KIT Campus South, P.O. Box 6980, 76049 Karlsruhe (Germany)

    2016-01-28

    A simplified coupled-cluster Lagrangian, which is linear in the Lagrangian multipliers, is proposed for the coupled-cluster treatment of a quantum mechanical system in a polarizable environment. In the simplified approach, the amplitude equations are decoupled from the Lagrangian multipliers and the energy obtained from the projected coupled-cluster equation corresponds to a stationary point of the Lagrangian.

  6. Theory and applications of atomic and ionic polarizabilities

    Energy Technology Data Exchange (ETDEWEB)

    Mitroy, J [School of Engineering, Charles Darwin University, Darwin NT 0909 (Australia); Safronova, M S [Department of Physics and Astronomy, University of Delaware, Newark, DE 19716 (United States); Clark, Charles W, E-mail: jxm107@rsphysse.anu.edu.a, E-mail: msafrono@udel.ed, E-mail: charles.clark@nist.go [Joint Quantum Institute, National Institute of Standards and Technology and the University of Maryland, Gaithersburg, MD 20899-8410 (United States)

    2010-10-28

    Atomic polarization phenomena impinge upon a number of areas and processes in physics. The dielectric constant and refractive index of any gas are examples of macroscopic properties that are largely determined by the dipole polarizability. When it comes to microscopic phenomena, the existence of alkaline-earth anions and the recently discovered ability of positrons to bind to many atoms are predominantly due to the polarization interaction. An imperfect knowledge of atomic polarizabilities is presently looming as the largest source of uncertainty in the new generation of optical frequency standards. Accurate polarizabilities for the group I and II atoms and ions of the periodic table have recently become available by a variety of techniques. These include refined many-body perturbation theory and coupled-cluster calculations sometimes combined with precise experimental data for selected transitions, microwave spectroscopy of Rydberg atoms and ions, refractive index measurements in microwave cavities, ab initio calculations of atomic structures using explicitly correlated wavefunctions, interferometry with atom beams and velocity changes of laser cooled atoms induced by an electric field. This review examines existing theoretical methods of determining atomic and ionic polarizabilities, and discusses their relevance to various applications with particular emphasis on cold-atom physics and the metrology of atomic frequency standards. (topical review)

  7. The Fast Multipole Method and Point Dipole Moment Polarizable Force Fields

    CERN Document Server

    Coles, Jonathan P

    2014-01-01

    We present a momentum conserving implementation of the fast multipole method for computing coulombic electrostatic and polarization forces from polarizable force-fields based on induced point dipole moments. We demonstrate the expected $O(N)$ scaling of that approach by performing single energy point calculations on hexamer protein subunits of the mature HIV-1 capsid. We also show the long time energy conservation in molecular dynamics at the nanosecond scale by performing simulations of a protein complex embedded in a coarse-grained solvent using both a standard integrator and a multiple time step one. Our tests show the applicability of FMM combined with state-of-the-art chemical models in molecular dynamical systems.

  8. Rotational control of asymmetric molecules: dipole- vs. polarizability- driven rotational dynamics

    CERN Document Server

    Damari, Ran; Fleischer, Sharly

    2016-01-01

    We experimentally study the optical- and terahertz- induced rotational dynamics of asymmetric molecules in the gas phase. Terahertz and optical fields are identified as two distinct control handles over asymmetric molecules, as they couple to the rotational degrees of freedom via the molecular- dipole and polarizability selectively. The distinction between those two rotational handles is highlighted by different types of quantum revivals observed in long duration (>100ps) field-free rotational evolution. The experimental results are in excellent agreement with Random Phase Wave Function simulations [Phys. Rev. A 91, 063420 (2015)] and provide verification of the RPWF as an efficient method for calculating asymmetric molecular dynamics at ambient temperatures, where exact calculation methods are practically not feasible. Our observations and analysis pave the way for orchestrated excitations by both optical and THz fields as complementary rotational handles, that enable a plethora of new possibilities in three...

  9. The fast multipole method and point dipole moment polarizable force fields

    Science.gov (United States)

    Coles, Jonathan P.; Masella, Michel

    2015-01-01

    We present an implementation of the fast multipole method for computing Coulombic electrostatic and polarization forces from polarizable force-fields based on induced point dipole moments. We demonstrate the expected O(N) scaling of that approach by performing single energy point calculations on hexamer protein subunits of the mature HIV-1 capsid. We also show the long time energy conservation in molecular dynamics at the nanosecond scale by performing simulations of a protein complex embedded in a coarse-grained solvent using a standard integrator and a multiple time step integrator. Our tests show the applicability of fast multipole method combined with state-of-the-art chemical models in molecular dynamical systems.

  10. Vibrational mode assignment of finite temperature infrared spectra using the AMOEBA polarizable force field.

    Science.gov (United States)

    Thaunay, Florian; Dognon, Jean-Pierre; Ohanessian, Gilles; Clavaguéra, Carine

    2015-10-21

    The calculation of infrared spectra by molecular dynamics simulations based on the AMOEBA polarizable force field has recently been demonstrated [Semrouni et al., J. Chem. Theory Comput., 2014, 10, 3190]. While this approach allows access to temperature and anharmonicity effects, band assignment requires additional tools, which we describe in this paper. The Driven Molecular Dynamics approach, originally developed by Bowman, Kaledin et al. [Bowman et al. J. Chem. Phys., 2003, 119, 646, Kaledin et al. J. Chem. Phys., 2004, 121, 5646] has been adapted and associated with AMOEBA. Its advantages and limitations are described. The IR spectrum of the Ac-Phe-Ala-NH2 model peptide is analyzed in detail. In addition to differentiation of conformations by reproducing frequency shifts due to non-covalent interactions, DMD allows visualizing the temperature-dependent vibrational modes.

  11. Fractures in anisotropic media

    Science.gov (United States)

    Shao, Siyi

    Rocks may be composed of layers and contain fracture sets that cause the hydraulic, mechanical and seismic properties of a rock to be anisotropic. Coexisting fractures and layers in rock give rise to competing mechanisms of anisotropy. For example: (1) at low fracture stiffness, apparent shear-wave anisotropy induced by matrix layering can be masked or enhanced by the presence of a fracture, depending on the fracture orientation with respect to layering, and (2) compressional-wave guided modes generated by parallel fractures can also mask the presence of matrix layerings for particular fracture orientations and fracture specific stiffness. This report focuses on two anisotropic sources that are widely encountered in rock engineering: fractures (mechanical discontinuity) and matrix layering (impedance discontinuity), by investigating: (1) matrix property characterization, i.e., to determine elastic constants in anisotropic solids, (2) interface wave behavior in single-fractured anisotropic media, (3) compressional wave guided modes in parallel-fractured anisotropic media (single fracture orientation) and (4) the elastic response of orthogonal fracture networks. Elastic constants of a medium are required to understand and quantify wave propagation in anisotropic media but are affected by fractures and matrix properties. Experimental observations and analytical analysis demonstrate that behaviors of both fracture interface waves and compressional-wave guided modes for fractures in anisotropic media, are affected by fracture specific stiffness (controlled by external stresses), signal frequency and relative orientation between layerings in the matrix and fractures. A fractured layered medium exhibits: (1) fracture-dominated anisotropy when the fractures are weakly coupled; (2) isotropic behavior when fractures delay waves that are usually fast in a layered medium; and (3) matrix-dominated anisotropy when the fractures are closed and no longer delay the signal. The

  12. Static polarizabilities for excited states within the spin-conserving and spin-flipping equation-of-motion coupled-cluster singles and doubles formalism: Theory, implementation, and benchmarks

    Science.gov (United States)

    Nanda, Kaushik D.; Krylov, Anna I.

    2016-11-01

    We present the theory and implementation for calculating static polarizabilities within the equation-of-motion coupled-cluster singles and doubles (EOM-CCSD) framework for electronically excited states and its spin-flip variant. We evaluate the second derivatives of the EOM-CCSD Lagrangian with respect to electric-field perturbations. The relaxation of reference molecular orbitals is not included. In our approach, the wave function amplitudes satisfy the 2n + 1 rule and the amplitude-response Lagrange multipliers satisfy the 2n + 2 rule. The new implementation is validated against finite-field and CCSD response-theory calculations of the excited-state polarizabilities of pyrimidine and s-tetrazine. We use the new method to compute static polarizabilities of different types of electronic states (valence, charge-transfer, singlets, and triplets) in open- and closed-shell systems (uracil, p-nitroaniline, methylene, and p-benzyne). We also present an alternative approach for calculating excited-state static polarizabilities as expectation values by using the EOM-CCSD wave functions and energies in the polarizability expression for an exact state. We find that this computationally less demanding approach may show differences up to ˜30 % relative to the excited-state polarizabilities computed using the analytic-derivative formalism.

  13. Static polarizabilities for excited states within the spin-conserving and spin-flipping equation-of-motion coupled-cluster singles and doubles formalism: Theory, implementation, and benchmarks.

    Science.gov (United States)

    Nanda, Kaushik D; Krylov, Anna I

    2016-11-28

    We present the theory and implementation for calculating static polarizabilities within the equation-of-motion coupled-cluster singles and doubles (EOM-CCSD) framework for electronically excited states and its spin-flip variant. We evaluate the second derivatives of the EOM-CCSD Lagrangian with respect to electric-field perturbations. The relaxation of reference molecular orbitals is not included. In our approach, the wave function amplitudes satisfy the 2n + 1 rule and the amplitude-response Lagrange multipliers satisfy the 2n + 2 rule. The new implementation is validated against finite-field and CCSD response-theory calculations of the excited-state polarizabilities of pyrimidine and s-tetrazine. We use the new method to compute static polarizabilities of different types of electronic states (valence, charge-transfer, singlets, and triplets) in open- and closed-shell systems (uracil, p-nitroaniline, methylene, and p-benzyne). We also present an alternative approach for calculating excited-state static polarizabilities as expectation values by using the EOM-CCSD wave functions and energies in the polarizability expression for an exact state. We find that this computationally less demanding approach may show differences up to ∼30% relative to the excited-state polarizabilities computed using the analytic-derivative formalism.

  14. van der Waals interactions and dipole polarizabilities of lanthanides: Tm(2F)-He and Yb(1S)-He potentials

    Science.gov (United States)

    Buchachenko, Alexei A.; Szczȩśniak, Małgorzata M.; Chałasiński, Grzegorz

    2006-03-01

    Anisotropic dipole polarizabilities of Tm(F2),Tm+2(F2), and Yb(S1) are calculated using the finite-field multireference averaged quadratic coupled cluster (MR-AQCC) (Tm and Tm+2) and RCCSD(T) (Yb) methods with small-core relativistic pseudopotentials ECP28MWB combined with the augmented ANO basis sets. The lanthanide atoms are strongly polarizable with the scalar part originating from the 6s electrons and the tensorial part from the open 4f shells. The adiabatic interaction potentials Σ+2,Π2,Δ2, and Φ2 of Tm(F2)-He and Tm+2(F2)-He were examined by the multireference approaches, multireference configuration interaction and MR-AQCC, using the basis sets designed in the polarizability calculations. A closed-shell lanthanide system Yb(S1)-He was included for comparison. The Tm-He Σ+2,Π2,Δ2, and Φ2 interaction potentials are very shallow and nearly degenerate (within 0.01cm-1), with the well depths in the range of 2.35-2.36cm-1 at R =6.17Å. The basis-set saturated well depths are expected to be larger by ca. 25%, as estimated using the bond-function augmented basis set. The interactions of lanthanide atoms with He are one order of magnitude less anisotropic than those involving first-row transition metal atoms. The suppression of anisotropy is chiefly attributed to the screening effected by the 6s shell. When these electrons are removed as in the di-cation complex Tm+2(F2)-He, the potentials deepen to a thousand wave number range and their anisotropy is enhanced 500-fold.

  15. Formation of Anisotropic Block Copolymer Gels

    Science.gov (United States)

    Liaw, Chya Yan; Shull, Kenneth; Henderson, Kevin; Joester, Derk

    2011-03-01

    Anisotropic, fibrillar gels are important in a variety of processes. Biomineralization is one example, where the mineralization process often occurs within a matrix of collagen or chitin fibers that trap the mineral precursors and direct the mineralization process. We wish to replicate this type of behavior within block copolymer gels. Particularly, we are interested in employing gels composed of cylindrical micelles, which are anisotropic and closely mimic biological fibers. Micelle geometry is controlled in our system by manipulating the ratio of molecular weights of the two blocks and by controlling the detailed thermal processing history of the copolymer solutions. Small-Angle X-ray Scattering and Dynamic Light Scattering are used to determine the temperature dependence of the gel formation process. Initial experiments are based on a thermally-reversible alcohol-soluble system, that can be subsequently converted to a water soluble system by hydrolysis of a poly(t-butyl methacrylate) block to a poly (methacrylic acid) block. MRSEC.

  16. On the relativistic anisotropic configurations

    Energy Technology Data Exchange (ETDEWEB)

    Shojai, F. [University of Tehran, Department of Physics, Tehran (Iran, Islamic Republic of); Institute for Research in Fundamental Sciences (IPM), Foundations of Physics Group, School of Physics, Tehran (Iran, Islamic Republic of); Kohandel, M. [Alzahra University, Department of Physics and Chemistry, Tehran (Iran, Islamic Republic of); Stepanian, A. [University of Tehran, Department of Physics, Tehran (Iran, Islamic Republic of)

    2016-06-15

    In this paper we study anisotropic spherical polytropes within the framework of general relativity. Using the anisotropic Tolman-Oppenheimer-Volkov equations, we explore the relativistic anisotropic Lane-Emden equations. We find how the anisotropic pressure affects the boundary conditions of these equations. Also we argue that the behavior of physical quantities near the center of star changes in the presence of anisotropy. For constant density, a class of exact solution is derived with the aid of a new ansatz and its physical properties are discussed. (orig.)

  17. Quantum correction to classical gravitational interaction between two polarizable objects

    Science.gov (United States)

    Wu, Puxun; Hu, Jiawei; Yu, Hongwei

    2016-12-01

    When gravity is quantized, there inevitably exist quantum gravitational vacuum fluctuations which induce quadrupole moments in gravitationally polarizable objects and produce a quantum correction to the classical Newtonian interaction between them. Here, based upon linearized quantum gravity and the leading-order perturbation theory, we study, from a quantum field-theoretic prospect, this quantum correction between a pair of gravitationally polarizable objects treated as two-level harmonic oscillators. We find that the interaction potential behaves like r-11 in the retarded regime and r-10 in the near regime. Our result agrees with what were recently obtained in different approaches. Our study seems to indicate that linearized quantum gravity is robust in dealing with quantum gravitational effects at low energies.

  18. The Polarizable Embedding Density Matrix Renormalization Group Method

    CERN Document Server

    Hedegård, Erik D

    2016-01-01

    The polarizable embedding (PE) approach is a flexible embedding model where a pre-selected region out of a larger system is described quantum mechanically while the interaction with the surrounding environment is modeled through an effective operator. This effective operator represents the environment by atom-centered multipoles and polarizabilities derived from quantum mechanical calculations on (fragments of) the environment. Thereby, the polarization of the environment is explicitly accounted for. Here, we present the coupling of the PE approach with the density matrix renormalization group (DMRG). This PE-DMRG method is particularly suitable for embedded subsystems that feature a dense manifold of frontier orbitals which requires large active spaces. Recovering such static electron-correlation effects in multiconfigurational electronic structure problems, while accounting for both electrostatics and polarization of a surrounding environment, allows us to describe strongly correlated electronic structures ...

  19. Magnetoelectric polarizability and axion electrodynamics in crystalline insulators.

    Science.gov (United States)

    Essin, Andrew M; Moore, Joel E; Vanderbilt, David

    2009-04-10

    The orbital motion of electrons in a three-dimensional solid can generate a pseudoscalar magnetoelectric coupling theta, a fact we derive for the single-particle case using a recent theory of polarization in weakly inhomogeneous materials. This polarizability theta is the same parameter that appears in the "axion electrodynamics" Lagrangian DeltaL_{EM}=(thetae;{2}/2pih)E.B, which is known to describe the unusual magnetoelectric properties of the three-dimensional topological insulator (theta=pi). We compute theta for a simple model that accesses the topological insulator and discuss its connection to the surface Hall conductivity. The orbital magnetoelectric polarizability can be generalized to the many-particle wave function and defines the 3D topological insulator, like the integer quantum Hall effect, in terms of a topological ground-state response function.

  20. Measurement of the charged pion polarizability at COMPASS

    Energy Technology Data Exchange (ETDEWEB)

    Nagel, Thiemo Christian Ingo

    2012-09-26

    The reaction {pi}{sup -}+Z{yields}{pi}{sup -}+{gamma}+Z in which a photon is produced by a beam pion scattering off a quasi-real photon of the Coulomb field of the target nucleus is identified experimentally by the tiny magnitude of the momentum transfer to the nucleus. This process gives access to the charged pion polarizabilities {alpha}{sub {pi}} and {beta}{sub {pi}} whose experimental determination constitutes an important test of Chiral Perturbation Theory. In this work, the pion polarizability is obtained as {alpha}{sub {pi}}=(1.9{+-}0.7{sub stat.}{+-}0.8{sub syst.}) x 10{sup -4} fm{sup 3} from data taken with 190 GeV/c hadron beam provided by SPS to the COMPASS experiment at CERN in November 2009 and under the assumption of {alpha}{sub {pi}}+{beta}{sub {pi}}=0.

  1. Sea contributions to the electric polarizability of the hadrons

    CERN Document Server

    Freeman, Walter; Lujan, Michael; Lee, Frank X

    2014-01-01

    We present a lattice QCD calculation of the polarizability of the neutron and other neutral hadrons that includes the effects of the background field on the sea quarks. This is done by perturbatively reweighting the charges of the sea quarks to couple them to the background field. The main challenge in such a calculation is stochastic estimation of the weight factors, and we discuss the difficulties in this estimation. Here we use an extremely aggressive dilution scheme to reduce the stochastic noise to a manageable level. The pion mass in our calculation is 306 MeV and the lattice size is 3 fm. For neutron, we find that $\\alpha_E = 2.70(55) * 10^{-4}fm^3$, which is the most precise lattice QCD determination of the polarizability to date that includes sea effects.

  2. Dispersion relations and the spin polarizabilities of the nucleon

    CERN Document Server

    Drechsel, D; Hanstein, O

    1998-01-01

    A forward dispersion calculation is implemented for the spin polarizabilities are related to the spin structure of the nucleon at low energies and are structure-constants of the Compton scattering amplitude at ${\\cal O}(\\omega^3)$. In the absence of a direct experimental measurement of these quantities, a dispersion calculation serves the purpose of constraining the model building, and of comparing with recent calculations in heavy baryon chiral perturbation theory.

  3. Hadronic deuteron polarizability contribution the hyperfine structure in muonic deuterium

    Directory of Open Access Journals (Sweden)

    Eskin A.V.

    2017-01-01

    Full Text Available The calculation of the contribution to the polarizability of the nucleus to hyperfine structure of muonic hydrogen is carried out within the unitary isobar model and on the basis of experimental data on the structure functions of deep inelastic lepton-proton and lepton-deuteron scattering. The calculation of virtual absorption cross sections of transversely and longitudinally polarized photons by nucleons in the resonance region is performed in the framework of the program MAID.

  4. Detecting Stealth Dark Matter Directly through Electromagnetic Polarizability.

    Science.gov (United States)

    Appelquist, T; Berkowitz, E; Brower, R C; Buchoff, M I; Fleming, G T; Jin, X-Y; Kiskis, J; Kribs, G D; Neil, E T; Osborn, J C; Rebbi, C; Rinaldi, E; Schaich, D; Schroeder, C; Syritsyn, S; Vranas, P; Weinberg, E; Witzel, O

    2015-10-23

    We calculate the spin-independent scattering cross section for direct detection that results from the electromagnetic polarizability of a composite scalar "stealth baryon" dark matter candidate, arising from a dark SU(4) confining gauge theory-"stealth dark matter." In the nonrelativistic limit, electromagnetic polarizability proceeds through a dimension-7 interaction leading to a very small scattering cross section for dark matter with weak-scale masses. This represents a lower bound on the scattering cross section for composite dark matter theories with electromagnetically charged constituents. We carry out lattice calculations of the polarizability for the lightest "baryon" states in SU(3) and SU(4) gauge theories using the background field method on quenched configurations. We find the polarizabilities of SU(3) and SU(4) to be comparable (within about 50%) normalized to the stealth baryon mass, which is suggestive for extensions to larger SU(N) groups. The resulting scattering cross sections with a xenon target are shown to be potentially detectable in the dark matter mass range of about 200-700 GeV, where the lower bound is from the existing LUX constraint while the upper bound is the coherent neutrino background. Significant uncertainties in the cross section remain due to the more complicated interaction of the polarizablity operator with nuclear structure; however, the steep dependence on the dark matter mass, 1/m(B)(6), suggests the observable dark matter mass range is not appreciably modified. We briefly highlight collider searches for the mesons in the theory as well as the indirect astrophysical effects that may also provide excellent probes of stealth dark matter.

  5. Electric field enhanced hydrogen storage on polarizable materials substrates.

    Science.gov (United States)

    Zhou, J; Wang, Q; Sun, Q; Jena, P; Chen, X S

    2010-02-16

    Using density functional theory, we show that an applied electric field can substantially improve the hydrogen storage properties of polarizable substrates. This new concept is demonstrated by adsorbing a layer of hydrogen molecules on a number of nanomaterials. When one layer of H(2) molecules is adsorbed on a BN sheet, the binding energy per H(2) molecule increases from 0.03 eV/H(2) in the field-free case to 0.14 eV/H(2) in the presence of an electric field of 0.045 a.u. The corresponding gravimetric density of 7.5 wt% is consistent with the 6 wt% system target set by Department of Energy for 2010. The strength of the electric field can be reduced if the substrate is more polarizable. For example, a hydrogen adsorption energy of 0.14 eV/H(2) can be achieved by applying an electric field of 0.03 a.u. on an AlN substrate, 0.006 a.u. on a silsesquioxane molecule, and 0.007 a.u. on a silsesquioxane sheet. Thus, application of an electric field to a polarizable substrate provides a novel way to store hydrogen; once the applied electric field is removed, the stored H(2) molecules can be easily released, thus making storage reversible with fast kinetics. In addition, we show that materials with rich low-coordinated nonmetal anions are highly polarizable and can serve as a guide in the design of new hydrogen storage materials.

  6. Unusually large polarizabilities and "new" atomic states in Ba

    CERN Document Server

    Li, C H; Kozlov, M G; Budker, D; Li, Chih-Hao

    2003-01-01

    Electric polarizabilities of four low-J even-parity states and three low-J odd-parity states of atomic barium in the range $35,600 $ to $36,000\\ $cm$^{-1}$ are investigated. The states of interest are excited (in an atomic beam) via an intermediate odd-parity state with a sequence of two laser pulses. The odd-parity states can be excited due to the Stark-induced mixing with even-parity states. The polarizabilities are measured via direct spectroscopy on the second-stage transition. Several states have tensor and scalar polarizabilities that exceed the values that might be expected from the known energy levels of barium by more than two orders of magnitude. Two of the Stark-induced transitions cannot be identified from the known energy spectrum of barium. The observations suggest the existence of as yet unidentified odd-parity energy states, whose energies and angular momenta are determined in the present experiment. A tentative identification of these states as [Xe]$6s8p ^3P_{0,2}$ is suggested.

  7. Chromo-polarizability and pipi final state interaction

    CERN Document Server

    Guo, F K; Chiang, H C; Guo, Feng-Kun; Shen, Peng-Nian; Chiang, Huan-Ching

    2006-01-01

    The chromo-polarizability of a quarkonium state is a measure of the amplitude of the $E1$-$E1$ chromo-electric interaction of the quarkonium with soft gluon fields and can be measured in the heavy quarkonium decays. Based on the chiral unitary approach, formulas with modification caused by the $S$ wave $\\pi\\pi$ final state interaction (FSI) for measuring the chromo-polarizabilities are given. It is shown that the effect of the $S$ wave $\\pi\\pi$ FSI is very important in extracting chromo-polarizabilities from the experimental data. The resultant values with the FSI are reduced to about 1/3 of those determined without the FSI. The consequences of the FSI correction in the $J/\\psi$-nucleon scattering near the threshold are also discussed. The estimated lower bound of the total cross section is reduced from about 17 mb to 2.9 mb, which agrees with the only experimental data point and is compatible with the previously estimated values in the literature. In order to understand the interaction of heavy quarkonia wit...

  8. Polarizability of. pi. mesons in the confined quark model

    Energy Technology Data Exchange (ETDEWEB)

    Avakyan, E.Z.; Avakyan, S.L.; Efimov, G.V.; Ivanov, M.A. (Joint Institute for Nuclear Research, Dubna (USSR))

    1989-05-01

    The electric polarizabilities {alpha}{sub {pi}} and magnetic {beta}{sub {pi}} polarizabilities of {pi}{sup +} and {pi}{sup 0} mesons are calculated using the confined quark model. Diagrams with intermediate vector ({rho},{omega}), axial-vector ({ital a}{sub 1}, {ital f}{sub 1}), and scalar ({Epsilon}, {ital f}{sub 0}) states are included. It turns out that the intermediate mesons contribute significantly to the pion electric and magnetic polarizabilities. The following values (in units of 10{sup {minus}43} cm{sup 3}) are obtained: {alpha}{sub {pi}{sup +}}=5.8, {beta}{sub {pi}{sup +}}={minus}5.6, {alpha}{sub {pi}{sup 0}}={minus}1.1, and {beta}{sub {pi}{sup 0}}=2.8. The widths of two-particle strong and radiative decays of scalar mesons are calculated. The results are compared with the available experimental data and the results of other approaches.

  9. A Simple Method for Estimation of Dielectric Constants and Polarizabilities of Nonpolar and Slightly Polar Hydrocarbons

    Science.gov (United States)

    Panuganti, Sai R.; Wang, Fei; Chapman, Walter G.; Vargas, Francisco M.

    2016-07-01

    Many of the liquids that are used as electrical insulators are nonpolar or slightly polar petroleum-derived hydrocarbons, such as the ones used for cable and/or transformer oils. In this work, semi-empirical expressions with no adjustable parameters for the dielectric constant and the polarizability of nonpolar and slightly polar hydrocarbons and their mixtures are proposed and validated. The expressions that were derived using the Vargas-Chapman One-Third rule require the mass density and the molecular weight of the substance of interest. The equations were successfully tested for various hydrocarbons and polymers with dipole moments eliminate the need of extensive experimental data and require less input parameters compared to existing correlations.

  10. Time-dependent density functional theory scheme for efficient calculations of dynamic (hyper)polarizabilities

    Science.gov (United States)

    Andrade, Xavier; Botti, Silvana; Marques, Miguel A. L.; Rubio, Angel

    2007-05-01

    The authors present an efficient perturbative method to obtain both static and dynamic polarizabilities and hyperpolarizabilities of complex electronic systems. This approach is based on the solution of a frequency-dependent Sternheimer equation, within the formalism of time-dependent density functional theory, and allows the calculation of the response both in resonance and out of resonance. Furthermore, the excellent scaling with the number of atoms opens the way to the investigation of response properties of very large molecular systems. To demonstrate the capabilities of this method, they implemented it in a real-space (basis-set-free) code and applied it to benchmark molecules, namely, CO, H2O, and para-nitroaniline. Their results are in agreement with experimental and previous theoretical studies and fully validate their approach.

  11. Inhomogeneous anisotropic cosmology

    Science.gov (United States)

    Kleban, Matthew; Senatore, Leonardo

    2016-10-01

    In homogeneous and isotropic Friedmann-Robertson-Walker cosmology, the topology of the universe determines its ultimate fate. If the Weak Energy Condition is satisfied, open and flat universes must expand forever, while closed cosmologies can recollapse to a Big Crunch. A similar statement holds for homogeneous but anisotropic (Bianchi) universes. Here, we prove that arbitrarily inhomogeneous and anisotropic cosmologies with ``flat'' (including toroidal) and ``open'' (including compact hyperbolic) spatial topology that are initially expanding must continue to expand forever at least in some region at a rate bounded from below by a positive number, despite the presence of arbitrarily large density fluctuations and/or the formation of black holes. Because the set of 3-manifold topologies is countable, a single integer determines the ultimate fate of the universe, and, in a specific sense, most 3-manifolds are ``flat'' or ``open''. Our result has important implications for inflation: if there is a positive cosmological constant (or suitable inflationary potential) and initial conditions for the inflaton, cosmologies with ``flat'' or ``open'' topology must expand forever in some region at least as fast as de Sitter space, and are therefore very likely to begin inflationary expansion eventually, regardless of the scale of the inflationary energy or the spectrum and amplitude of initial inhomogeneities and gravitational waves. Our result is also significant for numerical general relativity, which often makes use of periodic (toroidal) boundary conditions.

  12. Anisotropic Thermal Diffusion

    Science.gov (United States)

    Gardiner, Thomas

    2013-10-01

    Anisotropic thermal diffusion in magnetized plasmas is an important physical phenomena for a diverse set of physical conditions ranging from astrophysical plasmas to MFE and ICF. Yet numerically simulating this phenomenon accurately poses significant challenges when the computational mesh is misaligned with respect to the magnetic field. Particularly when the temperature gradients are unresolved, one frequently finds entropy violating solutions with heat flowing from cold to hot zones for χ∥ /χ⊥ >=102 which is substantially smaller than the range of interest which can reach 1010 or higher. In this talk we present a new implicit algorithm for solving the anisotropic thermal diffusion equations and demonstrate its characteristics on what has become a fairly standard set of test problems in the literature. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000. SAND2013-5687A.

  13. Inhomogeneous anisotropic cosmology

    Energy Technology Data Exchange (ETDEWEB)

    Kleban, Matthew [Center for Cosmology and Particle Physics, New York University,4 Washington Place, New York, NY 10003 (United States); Senatore, Leonardo [Stanford Institute for Theoretical Physics and Department of Physics, Stanford University,382 Via Pueblo Mall, Stanford, CA 94306 (United States); Kavli Institute for Particle Astrophysics and Cosmology, Stanford University and SLAC,2575 Sand Hill Road, M/S 29, Menlo Park, CA 94025 (United States)

    2016-10-12

    In homogeneous and isotropic Friedmann-Robertson-Walker cosmology, the topology of the universe determines its ultimate fate. If the Weak Energy Condition is satisfied, open and flat universes must expand forever, while closed cosmologies can recollapse to a Big Crunch. A similar statement holds for homogeneous but anisotropic (Bianchi) universes. Here, we prove that arbitrarily inhomogeneous and anisotropic cosmologies with “flat” (including toroidal) and “open” (including compact hyperbolic) spatial topology that are initially expanding must continue to expand forever at least in some region at a rate bounded from below by a positive number, despite the presence of arbitrarily large density fluctuations and/or the formation of black holes. Because the set of 3-manifold topologies is countable, a single integer determines the ultimate fate of the universe, and, in a specific sense, most 3-manifolds are “flat” or “open”. Our result has important implications for inflation: if there is a positive cosmological constant (or suitable inflationary potential) and initial conditions for the inflaton, cosmologies with “flat” or “open” topology must expand forever in some region at least as fast as de Sitter space, and are therefore very likely to begin inflationary expansion eventually, regardless of the scale of the inflationary energy or the spectrum and amplitude of initial inhomogeneities and gravitational waves. Our result is also significant for numerical general relativity, which often makes use of periodic (toroidal) boundary conditions.

  14. Anisotropic Power-law Inflation

    CERN Document Server

    Kanno, Sugumi; Watanabe, Masa-aki

    2010-01-01

    We study an inflationary scenario in supergravity model with a gauge kinetic function. We find exact anisotropic power-law inflationary solutions when both the potential function for an inflaton and the gauge kinetic function are exponential type. The dynamical system analysis tells us that the anisotropic power-law inflation is an attractor for a large parameter region.

  15. Prediction of cyclohexane-water distribution coefficient for SAMPL5 drug-like compounds with the QMPFF3 and ARROW polarizable force fields

    Science.gov (United States)

    Kamath, Ganesh; Kurnikov, Igor; Fain, Boris; Leontyev, Igor; Illarionov, Alexey; Butin, Oleg; Olevanov, Michael; Pereyaslavets, Leonid

    2016-11-01

    We present the performance of blind predictions of water—cyclohexane distribution coefficients for 53 drug-like compounds in the SAMPL5 challenge by three methods currently in use within our group. Two of them utilize QMPFF3 and ARROW, polarizable force-fields of varying complexity, and the third uses the General Amber Force-Field (GAFF). The polarizable FF's are implemented in an in-house MD package, Arbalest. We find that when we had time to parametrize the functional groups with care (batch 0), the polarizable force-fields outperformed the non-polarizable one. Conversely, on the full set of 53 compounds, GAFF performed better than both QMPFF3 and ARROW. We also describe the torsion-restrain method we used to improve sampling of molecular conformational space and thus the overall accuracy of prediction. The SAMPL5 challenge highlighted several drawbacks of our force-fields, such as our significant systematic over-estimation of hydrophobic interactions, specifically for alkanes and aromatic rings.

  16. Polarizable six-point water models from computational and empirical optimization.

    Science.gov (United States)

    Tröster, Philipp; Lorenzen, Konstantin; Tavan, Paul

    2014-02-13

    Tröster et al. (J. Phys. Chem B 2013, 117, 9486-9500) recently suggested a mixed computational and empirical approach to the optimization of polarizable molecular mechanics (PMM) water models. In the empirical part the parameters of Buckingham potentials are optimized by PMM molecular dynamics (MD) simulations. The computational part applies hybrid calculations, which combine the quantum mechanical description of a H2O molecule by density functional theory (DFT) with a PMM model of its liquid phase environment generated by MD. While the static dipole moments and polarizabilities of the PMM water models are fixed at the experimental gas phase values, the DFT/PMM calculations are employed to optimize the remaining electrostatic properties. These properties cover the width of a Gaussian inducible dipole positioned at the oxygen and the locations of massless negative charge points within the molecule (the positive charges are attached to the hydrogens). The authors considered the cases of one and two negative charges rendering the PMM four- and five-point models TL4P and TL5P. Here we extend their approach to three negative charges, thus suggesting the PMM six-point model TL6P. As compared to the predecessors and to other PMM models, which also exhibit partial charges at fixed positions, TL6P turned out to predict all studied properties of liquid water at p0 = 1 bar and T0 = 300 K with a remarkable accuracy. These properties cover, for instance, the diffusion constant, viscosity, isobaric heat capacity, isothermal compressibility, dielectric constant, density, and the isobaric thermal expansion coefficient. This success concurrently provides a microscopic physical explanation of corresponding shortcomings of previous models. It uniquely assigns the failures of previous models to substantial inaccuracies in the description of the higher electrostatic multipole moments of liquid phase water molecules. Resulting favorable properties concerning the transferability to

  17. Molecular Plasmonics

    Science.gov (United States)

    Wilson, Andrew J.; Willets, Katherine A.

    2016-06-01

    In this review, we survey recent advances in the field of molecular plasmonics beyond the traditional sensing modality. Molecular plasmonics is explored in the context of the complex interaction between plasmon resonances and molecules and the ability of molecules to support plasmons self-consistently. First, spectroscopic changes induced by the interaction between molecular and plasmonic resonances are discussed, followed by examples of how tuning molecular properties leads to active molecular plasmonic systems. Next, the role of the position and polarizability of a molecular adsorbate on surface-enhanced Raman scattering signals is examined experimentally and theoretically. Finally, we introduce recent research focused on using molecules as plasmonic materials. Each of these examples is intended to highlight the role of molecules as integral components in coupled molecule-plasmon systems, as well as to show the diversity of applications in molecular plasmonics.

  18. An investigation of the interrelationships between linear and nonlinear polarizabilities and bond-length alternation in conjugated organic molecules.

    Science.gov (United States)

    Gorman, C B; Marder, S R

    1993-01-01

    A computational method was devised to explore the relationship of charge separation, geometry, molecular dipole moment (mu), polarizability (alpha), and hyperpolariz-abilities (beta, gamma) in conjugated organic molecules. We show that bond-length alternation (the average difference in length between single and double bonds in the molecule) is a key structurally observable parameter that can be correlated with hyperpolarizabilities and is thus relevant to the optimization of molecules and materials. By using this method, the relationship of bond-length alternation, mu, alpha, beta, and gamma for linear conjugated molecules is illustrated, and those molecules with maximized alpha, beta, and gamma are described. PMID:11607441

  19. An Investigation of the Interrelationships Between Linear and Nonlinear Polarizabilities and Bond-Length Alternation in Conjugated Organic Molecules

    Science.gov (United States)

    Gorman, Christopher B.; Marder, Seth R.

    1993-12-01

    A computational method was devised to explore the relationship of charge separation, geometry, molecular dipole moment (μ), polarizability (α), and hyperpolariz-abilities (β, γ) in conjugated organic molecules. We show that bond-length alternation (the average difference in length between single and double bonds in the molecule) is a key structurally observable parameter that can be correlated with hyperpolarizabilities and is thus relevant to the optimization of molecules and materials. By using this method, the relationship of bond-length alternation, μ, α, β, and γ for linear conjugated molecules is illustrated, and those molecules with maximized α, β, and γ are described.

  20. Alteration of gas phase ion polarizabilities upon hydration in high dielectric liquids

    OpenAIRE

    2013-01-01

    We investigate the modification of gas phase ion polarizabilities upon solvation in polar solvents and ionic liquids. To this aim, we develop a classical electrostatic theory of charged liquids composed of solvent molecules modeled as finite size dipoles, and embedding polarizable ions that consist of Drude oscillators. In qualitative agreement with ab-initio calculations of polar solvents and ionic liquids, the hydration energy of a polarizable ion in both type of dielectric liquid is shown ...

  1. Determination of the scalar polarizabilities of the proton using beam asymmetry $\\Sigma_{3}$ in Compton scattering

    CERN Document Server

    Sokhoyan, V; Mornacchi, E; McGovern, J A; Krupina, N; Afzal, F; Ahrens, J; Akondi, C S; Annand, J R M; Arends, H J; Beck, R; Braghieri, A; Briscoe, W J; Cividini, F; Collicott, C; Costanza, S; Denig, A; Dieterle, M; Ferretti, M; Gardner, S; Garni, S; Glazier, D I; Glowa, D; Gradl, W; Gurevich, G; Hamilton, D; Hornidge, D; Huber, G M; Käser, A; Kashevarov, V L; Keshelashvili, I; Kondratiev, R; Korolija, M; Krusche, B; Lensky, V; Linturi, J; Lisin, V; Livingston, K; MacGregor, I J D; Macrae, R; Manley, D M; Martel, P P; Middleton, D G; Miskimen, R; Mushkarenkov, A; Neiser, A; Oberle, M; Spina, H Ortega; Ostrick, M; Ott, P; Otte, P B; Oussena, B; Paudyal, D; Pedroni, P; Polonski, A; Polyansky, V; Prakhov, S; Rajabi, A; Rostomyan, T; Sarty, A; Schumann, S; Steffen, O; Strakovsky, I I; Strandberg, B; Strub, T; Supek, I; Thiel, M; Thomas, A; Unverzagt, M; Wagner, S; Watts, D P; Wettig, J; Witthauer, L; Werthmüller, D; Wolfes, M; Zana, L

    2016-01-01

    The scalar dipole polarizabilities, $\\alpha_{E1}$ and $\\beta_{M1}$, are fundamental properties related to the internal dynamics of the nucleon. The currently accepted values of the proton polarizabilities were determined by fitting to unpolarized proton Compton scattering cross section data. The measurement of the beam asymmetry $\\Sigma_{3}$ in a certain kinematical range provides an alternative approach to the extraction of the scalar polarizabilities. At the Mainz Microtron (MAMI) the beam asymmetry was measured for Compton scattering below pion photoproduction threshold for the first time. The results are compared with model calculations and the influence of the experimental data on the extraction of the scalar polarizabilities is determined.

  2. Rototranslational collision-induced absorption and collision-induced light scattering spectra of molecular hydrogen using isotropic intermolecular potentials

    Energy Technology Data Exchange (ETDEWEB)

    El-Kader, M.S.A., E-mail: Mohamedsay68@hotmail.com [Department of Engineering Mathematics and Physics, Faculty of Engineering, Cairo University, Giza 12211 (Egypt); Maroulis, G. [Department of Chemistry, University of Patras, GR-26500 Patras (Greece); Bich, E. [Institut fuer Chemie, Universitaet Rostock Albert-Einstein-Strasse 3a, D-18059 Rostock (Germany)

    2012-07-25

    Highlights: Black-Right-Pointing-Pointer We have determined an isotropic intermolecular potential for the interaction of hydrogen. Black-Right-Pointing-Pointer The thermophysical and transport properties are calculated for this system. Black-Right-Pointing-Pointer The rovibrational energy levels and scattering cross-sections are determined. Black-Right-Pointing-Pointer We have adopted a model for the induced dipole moment {mu}(r) with adjustable parameters. Black-Right-Pointing-Pointer The quantum lineshapes of absorption and scattering are calculated. -- Abstract: Quantum mechanical lineshapes of collision-induced absorption (CIA) at different temperatures and of collision-induced light scattering (CILS) at room temperature are computed for gaseous molecular hydrogen using theoretical values for induced dipole moments and pair-polarizability trace and anisotropy as input. Comparison with measured spectra of absorption, isotropic and anisotropic light scattering shows satisfactory agreement, for which the uncertainty in measurement of its spectral moments is seen to be large. Empirical models of the dipole moment and pair-polarizability trace and anisotropy which reproduce the experimental spectra and the first three spectral moments more closely than the fundamental theory are also given. Good agreement between computed and experimental lineshapes of both absorption and scattering is obtained when potential models which are constructed from the thermophysical, transport, total scattering cross-section and spectroscopic properties are used. Also, the use of the new potential in lattice dynamic calculations yields good results for several properties of solid hydrogen.

  3. Ewald methods for polarizable surfaces with application to hydroxylation and hydrogen bonding on the (012) and (001) surfaces of alpha-Fe2O3

    OpenAIRE

    Wasserman, E.; Rustad, J. R.; Felmy, A. R.; HAY, B.P.; Halley, J. W.

    1997-01-01

    We present a clear and rigorous derivation of the Ewald-like method for calculation of the electrostatic energy of the systems infinitely periodic in two-dimensions and of finite size in the third dimension (slabs) which is significantly faster than existing methods. Molecular dynamics simulations using the transferable/polarizable model by Rustad et al. were applied to study the surface relaxation of the nonhydroxylated, hydroxylated, and solvated surfaces of alpha-Fe2O3 (hematite). We find ...

  4. Anisotropic Inflation with General Potentials

    CERN Document Server

    Shi, Jiaming; Qiu, Taotao

    2015-01-01

    Anomalies in recent observational data indicate that there might be some "anisotropic hair" generated in an inflation period. To obtain general information about the effects of this anisotropic hair to inflation models, we studied anisotropic inflation models that involve one vector and one scalar using several types of potentials. We determined the general relationship between the degree of anisotropy and the fraction of the vector and scalar fields, and concluded that the anisotropies behave independently of the potentials. We also generalized our study to the case of multi-directional anisotropies.

  5. Exploratory conformational study of (+)-catechin. Modeling of the polarizability and electric dipole moment.

    Science.gov (United States)

    Bentz, Erika N; Pomilio, Alicia B; Lobayan, Rosana M

    2014-12-01

    The extension of the study of the conformational space of the structure of (+)-catechin at the B3LYP/6-31G(d,p) level of theory is presented in this paper. (+)-Catechin belongs to the family of the flavan-3-ols, which is one of the five largest phenolic groups widely distributed in nature, and whose biological activity and pharmaceutical utility are related to the antioxidant activity due to their ability to scavenge free radicals. The effects of free rotation around all C-O bonds of the OH substituents at different rings are taken into account, obtaining as the most stable conformer, one that had not been previously reported. One hundred seven structures, and a study of the effects of charge delocalization and stereoelectronic effects at the B3LYP/6-311++G(d,p) level are reported by natural bond orbital analysis, streamlining the order of these structures. For further analysis of the structural and molecular properties of this compound in a biological environment, the calculation of polarizabilities, and the study of the electric dipole moment are performed considering the whole conformational space described. The results are analyzed in terms of accumulated knowledge for (4α → 6″, 2α → O → 1″)-phenylflavans and (+)-catechin in previous works, enriching the study of both types of structures, and taking into account the importance of considering the whole conformational space in modeling both the polarizability and the electric dipole moment, also proposing to define a descriptive subspace of only 16 conformers.

  6. Electric dipole polarizabilities of Rydberg states of alkali atoms

    CERN Document Server

    Yerokhin, V A; Fritzsche, S; Surzhykov, A

    2016-01-01

    Calculations of the static electric-dipole scalar and tensor polarizabilities are presented for two alkali atoms, Rb and Cs, for the $nS$, $nP_{1/2, 3/2}$, and $nD_{3/2, 5/2}$ states with large principal quantum numbers up to $n = 50$. The calculations are performed within an effective one-electron approximation, based on the Dirac-Fock Hamiltonian with a semi-empirical core-polarization potential. The obtained results are compared with those from a simpler semi-empirical approach and with available experimental data.

  7. Active helium target: Neutron scalar polarizability extraction via Compton scattering

    Energy Technology Data Exchange (ETDEWEB)

    Morris, Meg, E-mail: mmorris@mta.ca; Hornidge, David [Mount Allison University, Sackville, New Brunswick (Canada); Annand, John; Strandberg, Bruno [University of Glasgow, Scotland (United Kingdom)

    2015-12-31

    Precise measurement of the neutron scalar polarizabilities has been a lasting challenge because of the lack of a free-neutron target. Led by the University of Glasgow and the Mount Allison University groups of the A2 collaboration in Mainz, Germany, preparations have begun to test a recent theoretical model with an active helium target with the hope of determining these elusive quantities with small statistical, systematic, and model-dependent errors. Apparatus testing and background-event simulations have been carried out, with the full experiment projected to run in 2015. Once determined, these values can be applied to help understand quantum chromodynamics in the nonperturbative region.

  8. Backward spin polarizability $\\gamma_\\pi$ of the proton

    CERN Document Server

    Camen, M; Wissmann, F; Ahrens, J; Arends, H J; Beck, R; Caselotti, G; Grabmayr, P; Harty, P D; Jahn, O; Jennenwein, P; Kondratev, R; Levchuk, M I; Lisin, V; Lvov, A I; McGeorge, J C; Natter, A; Olmos de Léon, V; Schumacher, M; Seitz, B; Smend, F; Thomas, A; Weihofen, W; Zapadtka, F

    2002-01-01

    Using the Mainz $48 cm {\\O}\\times 64 cm$ NaI(Tl) detector and the segmented G\\"ottingen recoil detector SENECA in coincidence, Compton scattering by the proton at $\\theta^{lab}_\\gamma = 136^\\circ$ has been measured at MAMI (Mainz) in the energy range from 200 to 470 MeV. The new data confirm the previous observation that there is a systematic discrepancy between MAMI and LEGS (Brookhaven) data leading to different spin polarizabilities $\\gamma_\\pi = - 38.7 \\pm 1.8$ and $-27.2 \\pm 3.1$ $(\\times 10^{-4}fm^4)$, respectively.

  9. Polarizability of supported metal nanoparticles: Mehler-Fock approach

    Science.gov (United States)

    Jung, Jesper; Pedersen, Thomas G.

    2012-09-01

    Using toroidal coordinates and the Mehler-Fock transform, we present an analysis of the polarizability of a complex structure allowing for the study of arbitrarily truncated metal spheres including a dielectric substrate. Our analysis is based on an electrostatic approach, i.e., we are in the quasi-static limit, where we solve the Laplace equation for the potential. The derived method is used to analyze the behavior of localized surface plasmon resonances of truncated metal nanospheres including substrate effects. The method is fast, simple, easy to implement, and useful for analysis of experimental work on supported metal nanoparticles, e.g., within the area of plasmonic photovoltaics.

  10. Gradient expansion for anisotropic hydrodynamics

    Science.gov (United States)

    Florkowski, Wojciech; Ryblewski, Radoslaw; Spaliński, Michał

    2016-12-01

    We compute the gradient expansion for anisotropic hydrodynamics. The results are compared with the corresponding expansion of the underlying kinetic-theory model with the collision term treated in the relaxation time approximation. We find that a recent formulation of anisotropic hydrodynamics based on an anisotropic matching principle yields the first three terms of the gradient expansion in agreement with those obtained for the kinetic theory. This gives further support for this particular hydrodynamic model as a good approximation of the kinetic-theory approach. We further find that the gradient expansion of anisotropic hydrodynamics is an asymptotic series, and the singularities of the analytic continuation of its Borel transform indicate the presence of nonhydrodynamic modes.

  11. Gradient expansion for anisotropic hydrodynamics

    CERN Document Server

    Florkowski, Wojciech; Spaliński, Michał

    2016-01-01

    We compute the gradient expansion for anisotropic hydrodynamics. The results are compared with the corresponding expansion of the underlying kinetic-theory model with the collision term treated in the relaxation time approximation. We find that a recent formulation of anisotropic hydrodynamics based on an anisotropic matching principle yields the first three terms of the gradient expansion in agreement with those obtained for the kinetic theory. This gives further support for this particular hydrodynamic model as a good approximation of the kinetic-theory approach. We further find that the gradient expansion of anisotropic hydrodynamics is an asymptotic series, and the singularities of the analytic continuation of its Borel transform indicate the presence of non-hydrodynamic modes.

  12. Photon states in anisotropic media

    Indian Academy of Sciences (India)

    Deepak Kumar

    2002-08-01

    Quantum aspects of optical polarization are discussed for waves traveling in anisotropic dielectric media with a view to relate the dynamics of polarization with that of photon spin and its manipulation by classical polarizers.

  13. Cationic cyanine dyes: impact of symmetry-breaking on optical absorption and third-order polarizabilities.

    Science.gov (United States)

    Yesudas, Kada

    2013-11-28

    A systematic study is carried out to find the exact crossover point from symmetric to asymmetric configurations (symmetry-breaking) in a series of cationic cyanine dyes. Hybrid density functional with varying exact-exchange admixture has been used to understand the impact of HF exchange both in the gas phase and in the presence of dielectric medium. This approach provides a basis for understanding the electronic structure and photophysical properties of cyanine dyes. The crossover points predicted using this method are in good agreement with the experiment. The SAC-CI method is used to evaluate the lowest S0 → S1 transition energies in the gas phase. These transitions are preferably dominated by the promotion of an electron from HOMO → LUMO. The average static third-order polarizabilities, [γ], are obtained within the three-state model approximation. The analysis showed that for symmetric cyanines, the calculated [γ] values are large and negative, mainly originated from the large S0 → S1 transition moments and small S0 → S1 transition energies. For asymmetric cyanines, the [γ] values are positive and mainly originate from the large change in the ground and first excited state dipole moments. However, both configurations do not include contributions from the two-photon absorption. Further, the localization of charge densities in the HOMO and LUMO indicates that the symmetric and asymmetric cyanines act as promising materials for molecular wires and molecular switches which are fundamental building blocks for molecular electronic devices.

  14. Anisotropic assembly and pattern formation

    Science.gov (United States)

    von Brecht, James H.; Uminsky, David T.

    2017-01-01

    We investigate the role of anisotropy in two classes of individual-based models for self-organization, collective behavior and self-assembly. We accomplish this via first-order dynamical systems of pairwise interacting particles that incorporate anisotropic interactions. At a continuum level, these models represent the natural anisotropic variants of the well-known aggregation equation. We leverage this framework to analyze the impact of anisotropic effects upon the self-assembly of co-dimension one equilibrium structures, such as micelles and vesicles. Our analytical results reveal the regularizing effect of anisotropy, and isolate the contexts in which anisotropic effects are necessary to achieve dynamical stability of co-dimension one structures. Our results therefore place theoretical limits on when anisotropic effects can be safely neglected. We also explore whether anisotropic effects suffice to induce pattern formation in such particle systems. We conclude with brief numerical studies that highlight various aspects of the models we introduce, elucidate their phase structure and partially validate the analysis we provide.

  15. Correction of Relativistic Center-of-Mass Vector on Electric Polarizability of Pion Meson

    Institute of Scientific and Technical Information of China (English)

    DONG Yu-Bing

    2005-01-01

    We estimate the correction of relativistic center-of-mass vector on electric polarizability of an equal-mass quark-antiquark system numerically. Effect on the system confined by different interactive potentials is analysed. A great improvement for the electric polarizability of pion meson is obtained.

  16. Revised Parameters for the AMOEBA Polarizable Atomic Multipole Water Model.

    Science.gov (United States)

    Laury, Marie L; Wang, Lee-Ping; Pande, Vijay S; Head-Gordon, Teresa; Ponder, Jay W

    2015-07-23

    A set of improved parameters for the AMOEBA polarizable atomic multipole water model is developed. An automated procedure, ForceBalance, is used to adjust model parameters to enforce agreement with ab initio-derived results for water clusters and experimental data for a variety of liquid phase properties across a broad temperature range. The values reported here for the new AMOEBA14 water model represent a substantial improvement over the previous AMOEBA03 model. The AMOEBA14 model accurately predicts the temperature of maximum density and qualitatively matches the experimental density curve across temperatures from 249 to 373 K. Excellent agreement is observed for the AMOEBA14 model in comparison to experimental properties as a function of temperature, including the second virial coefficient, enthalpy of vaporization, isothermal compressibility, thermal expansion coefficient, and dielectric constant. The viscosity, self-diffusion constant, and surface tension are also well reproduced. In comparison to high-level ab initio results for clusters of 2-20 water molecules, the AMOEBA14 model yields results similar to AMOEBA03 and the direct polarization iAMOEBA models. With advances in computing power, calibration data, and optimization techniques, we recommend the use of the AMOEBA14 water model for future studies employing a polarizable water model.

  17. Calculations of the dynamic dipole polarizabilities for the Li+ ion

    Science.gov (United States)

    Zhang, Yong-Hui; Tang, Li-Yan; Zhang, Xian-Zhou; Shi, Ting-Yun

    2016-10-01

    The B-spline configuration-interaction method is applied to the investigations of dynamic dipole polarizabilities for the four lowest triplet states (2 3S, 33S, 23P, and 33P) of the Li+ ion. The accurate energies for the triplet states of n 3S, n 3P, and n 3D, the dipole oscillator strengths for 23S(33S) → n 3P, 23P(33P) → n 3S, and 23P(33P) → n 3D transitions, with the main quantum number n up to 10 are tabulated for references. The dynamic dipole polarizabilities for the four triplet states under a wide range of photon energy are also listed, which provide input data for analyzing the Stark shift of the Li+ ion. Furthermore, the tune-out wavelengths in the range from 100 nm to 1.2 μm for the four triplet states, and the magic wavelengths in the range from 100 nm to 600 nm for the 23S → 33S, 23S → 23P, and 23S → 33P transitions are determined accurately for the experimental design of the Li+ ion. Project supported by the National Basic Research Program of China (Grant No. 2012CB821305) and the National Natural Science Foundation of China (Grant Nos. 11474319, 11274348, and 91536102).

  18. Recent Deuteron Compton Scattering Results and Extracted Neutron Polarizabilities

    Directory of Open Access Journals (Sweden)

    Myers L.S.

    2016-01-01

    Full Text Available The COMPTON@MAX-lab collaboration has recently published a new measurement of elastic photon scattering from deuterium using tagged photons at the MAX IV Laboratory [1]. The experiment utilized the Tagged Photon Facility at MAX IV and three of the largest NaI(Tl detectors in the world. Correction terms to the cross section were determined via Monte Carlo simulations [2, 3] and were confirmed by comparisons to the well-known 12C(γ,γ12C reaction [4]. These results represent the most extensive data on deuteron Compton scattering ever measured and effectively double the world data set. In addition, the energy range overlaps previous experiments and extends nearly 20 MeV higher where the sensitivity to the polarizabilities is enhanced. As a result, we have obtained the neutron polarizabilities as αn=[11.55 ± 1.25(stat ± 0.2(BSR ± 0.8(th] × 10−4 fm3 and βn=[3.65 ∓ 1.25(stat ± 0.2(BSR ± 0.8(th] × 10−4 fm3, which represents a 30% reduction in the statistical uncertainty.

  19. Automated property optimization via ab initio O(N) elongation method: Application to (hyper-)polarizability in DNA

    Science.gov (United States)

    Orimoto, Yuuichi; Aoki, Yuriko

    2016-07-01

    An automated property optimization method was developed based on the ab initio O(N) elongation (ELG) method and applied to the optimization of nonlinear optical (NLO) properties in DNA as a first test. The ELG method mimics a polymerization reaction on a computer, and the reaction terminal of a starting cluster is attacked by monomers sequentially to elongate the electronic structure of the system by solving in each step a limited space including the terminal (localized molecular orbitals at the terminal) and monomer. The ELG-finite field (ELG-FF) method for calculating (hyper-)polarizabilities was used as the engine program of the optimization method, and it was found to show linear scaling efficiency while maintaining high computational accuracy for a random sequenced DNA model. Furthermore, the self-consistent field convergence was significantly improved by using the ELG-FF method compared with a conventional method, and it can lead to more feasible NLO property values in the FF treatment. The automated optimization method successfully chose an appropriate base pair from four base pairs (A, T, G, and C) for each elongation step according to an evaluation function. From test optimizations for the first order hyper-polarizability (β) in DNA, a substantial difference was observed depending on optimization conditions between "choose-maximum" (choose a base pair giving the maximum β for each step) and "choose-minimum" (choose a base pair giving the minimum β). In contrast, there was an ambiguous difference between these conditions for optimizing the second order hyper-polarizability (γ) because of the small absolute value of γ and the limitation of numerical differential calculations in the FF method. It can be concluded that the ab initio level property optimization method introduced here can be an effective step towards an advanced computer aided material design method as long as the numerical limitation of the FF method is taken into account.

  20. Light propagation through anisotropic turbulence.

    Science.gov (United States)

    Toselli, Italo; Agrawal, Brij; Restaino, Sergio

    2011-03-01

    A wealth of experimental data has shown that atmospheric turbulence can be anisotropic; in this case, a Kolmogorov spectrum does not describe well the atmospheric turbulence statistics. In this paper, we show a quantitative analysis of anisotropic turbulence by using a non-Kolmogorov power spectrum with an anisotropic coefficient. The spectrum we use does not include the inner and outer scales, it is valid only inside the inertial subrange, and it has a power-law slope that can be different from a Kolmogorov one. Using this power spectrum, in the weak turbulence condition, we analyze the impact of the power-law variations α on the long-term beam spread and scintillation index for several anisotropic coefficient values ς. We consider only horizontal propagation across the turbulence cells, assuming circular symmetry is maintained on the orthogonal plane to the propagation direction. We conclude that the anisotropic coefficient influences both the long-term beam spread and the scintillation index by the factor ς(2-α).

  1. Hyperspherical theory of anisotropic exciton

    CERN Document Server

    Muljarov, E A; Tikhodeev, S G; Bulatov, A E; Birman, Joseph L; 10.1063/1.1286772

    2012-01-01

    A new approach to the theory of anisotropic exciton based on Fock transformation, i.e., on a stereographic projection of the momentum to the unit 4-dimensional (4D) sphere, is developed. Hyperspherical functions are used as a basis of the perturbation theory. The binding energies, wave functions and oscillator strengths of elongated as well as flattened excitons are obtained numerically. It is shown that with an increase of the anisotropy degree the oscillator strengths are markedly redistributed between optically active and formerly inactive states, making the latter optically active. An approximate analytical solution of the anisotropic exciton problem taking into account the angular momentum conserving terms is obtained. This solution gives the binding energies of moderately anisotropic exciton with a good accuracy and provides a useful qualitative description of the energy level evolution.

  2. Anisotropic inflation in Finsler spacetime

    CERN Document Server

    Li, Xin; Chang, Zhe

    2015-01-01

    We suggest the universe is Finslerian in the stage of inflation. The Finslerian background spacetime breaks rotational symmetry and induces parity violation. The primordial power spectrum is given for quantum fluctuation of the inflation field. It depends not only on the magnitude of wavenumber but also on the preferred direction. We derive the gravitational field equations in the perturbed Finslerian background spacetime, and obtain a conserved quantity outside the Hubble horizon. The angular correlation coefficients are presented in our anisotropic inflation model. The parity violation feature of Finslerian background spacetime requires that the anisotropic effect only appears in angular correlation coefficients if $l'=l+1$. The numerical results of the angular correlation coefficients are given to describe the anisotropic effect.

  3. Dipole polarizability of 120Sn and nuclear energy density functionals

    CERN Document Server

    Hashimoto, T; Reinhard, P -G; Tamii, A; von Neumann-Cosel, P; Adachi, T; Aoi, N; Bertulani, C A; Fujita, H; Fujita, Y; Ganioǧlu, E; Hatanaka, K; Iwamoto, C; Kawabata, T; Khai, N T; Krugmann, A; Martin, D; Matsubara, H; Miki, K; Neveling, R; Okamura, H; Ong, H J; Poltoratska, I; Ponomarev, V Yu; Richter, A; Sakaguchi, H; Shimbara, Y; Shimizu, Y; Simonis, J; Smit, F D; Süsoy, G; Thies, J H; Suzuki, T; Yosoi, M; Zenihiro, J

    2015-01-01

    The electric dipole strength distribution in 120Sn between 5 and 22 MeV has been determined at RCNP Osaka from a polarization transfer analysis of proton inelastic scattering at E_0 = 295 MeV and forward angles including 0{\\deg}. Combined with photoabsorption data an electric dipole polarizability alpha_D(120Sn) = 8.93(36) fm^3 is extracted. The correlation of this value with alpha_D for 208Pb serves as a test of energy density functionals (EDFs). The majority of models based on Skyrme interactions can describe the data while relativistic approaches fail. The accuracy of the experimental results provides important constraints on the static isovector properties of EDFs used to predict symmetry energy parameters and the neutron skin thickness of nuclei.

  4. Bond Alternation, Polarizability and Resonance Detuning in Methine Dyes

    CERN Document Server

    Olsen, Seth

    2010-01-01

    Many organic molecules with a high nonlinear polarizability have a "Brooker dye" structure, featuring electron accepting or donating groups separated by an unsaturated (methine or polyene) hydrocarbon bridge. These systems have been the topic of much discussion with regard to their structure-property relationships - particularly relationships linking nonlinear response to bond-length alternation. Here, we show that these relationships can be subsumed within the conceptual framework of a Brooker dye color proposed by Platt [J.R. Platt, J. Chem. Phys. 25 80 (1956)]. The key quantities of Platt's model are the Brooker basicity difference and the isoexcitation energy. These concepts provide a spectroscopic definition of the resonant (cyanine) limit, which is independent of other descriptors commonly used (e.g. bond length alternation). We establish a relation ship between the bond length and the Brooker basicity difference, with which we establish a natural origin for bond length alternation coordinates in asymme...

  5. Orientational Polarizability and Stress Response of Biological Cells

    Science.gov (United States)

    Safran, S. A.; de, R.; Zemel, A.

    We present a theoretical treatment of the orientational response to external stress of active, contractile cells embedded in a gel-like elastic medium. The theory includes random forces as well as forces that arise from the deformation of the matrix and those due to the internal regulation of the stress fibers and focal adhesions of the cell. We calculate both the static and high frequency limits of the orientational response in terms of the cellular polarizability. For systems in which the forces due to regulation and activity dominate the mechanical forces, we show that there is a non-linear dynamical response which, in the high frequency limit, causes the cell to orient nearly perpendicular to the direction of the applied stress.

  6. Update on the sea contributions to hadron polarizabilities via reweighting

    CERN Document Server

    Freeman, Walter; Lujan, Mike; Lee, Frank X

    2014-01-01

    We have made significant progress on extending lattice QCD calculation of the polarizability of the neutron and other hadrons to include the effects of charged dynamical quarks. This is done by perturbatively reweighting the charges of the sea quarks to couple them to the background field. The dominant challenge in such a calculation is stochastic estimation of the weight factors, and we discuss the difficulties in this estimation. Here we use an extremely aggressive dilution scheme with N = 124,416 sources per configuration to reduce the stochastic noise to a manageable level. We find that \\alpha_E = 2.70(55) * 10^-4 fm^3 for the neutron on one ensemble. We show that low-mode substitution can be used in tandem with dilution to construct an even better estimator, and introduce the offdiagonal matrix element mapping technique for predicting estimator quality.

  7. Generalized polarizabilities of the nucleon in baryon chiral perturbation theory

    Science.gov (United States)

    Lensky, Vadim; Pascalutsa, Vladimir; Vanderhaeghen, Marc

    2017-02-01

    The nucleon generalized polarizabilities (GPs), probed in virtual Compton scattering (VCS), describe the spatial distribution of the polarization density in a nucleon. They are accessed experimentally via the process of electron-proton bremsstrahlung (ep→ epγ ) at electron-beam facilities, such as MIT-Bates, CEBAF (Jefferson Lab), and MAMI (Mainz). We present the calculation of the nucleon GPs and VCS observables at next-to-leading order in baryon chiral perturbation theory (Bχ PT), and confront the results with the empirical information. At this order our results are predictions, in the sense that all the parameters are well known from elsewhere. Within the relatively large uncertainties of our calculation we find good agreement with the experimental observations of VCS and the empirical extractions of the GPs. We find large discrepancies with previous chiral calculations - all done in heavy-baryon χ PT (HBχ PT) - and discuss the differences between Bχ PT and HBχ PT responsible for these discrepancies.

  8. Proton Polarizability Contribution: Muonic Hydrogen Lamb Shift and Elastic Scattering

    CERN Document Server

    Miller, Gerald A

    2012-01-01

    The uncertainty in the computed contribution to the Lamb shift in muonic hydrogen, DeltaE(subt) arising from proton polarizability effects entering in the two-photon exchange diagram at large virtual photon momenta is shown to be large enough to account for the proton radius puzzle. This is because the integral that determines DeltaE(subt) contains a logarithmic divergence. We evaluate this integral using a chosen form factor and also by using the dimensional regularization procedure which makes explicit the need for a low energy constant. The consequences of this new contribution to two photon exchange are approximately independent of the method of calculation and should be observable in a planned low energy lepton-proton scattering experiment planned to run at PSI.

  9. Proton polarizability contribution: Muonic hydrogen Lamb shift and elastic scattering

    Energy Technology Data Exchange (ETDEWEB)

    Miller, Gerald A., E-mail: miller@phys.washington.edu [Department of Physics, Univ. of Washington, Seattle, WA 98195-3560 (United States)

    2013-01-08

    The uncertainty in the contribution to the Lamb shift in muonic hydrogen, {Delta}E{sup subt} arising from proton polarizability effects in the two-photon exchange diagram at large virtual photon momenta is shown large enough to account for the proton radius puzzle. This is because {Delta}E{sup subt} is determined by an integrand that falls very slowly with very large virtual photon momenta. We evaluate the necessary integral using a set of chosen form factors and also a dimensional regularization procedure which makes explicit the need for a low energy constant. The consequences of our two-photon exchange interaction for low-energy elastic lepton-proton scattering are evaluated and could be observable in a planned low energy lepton-proton scattering experiment planned to run at PSI.

  10. Novel technique to measure the polarizability of the nucleon

    Energy Technology Data Exchange (ETDEWEB)

    Yevetska, Olena; Richter, Achim; Schrieder, Gerhard; Watzlawik, Steffen [Institut fuer Kernphysik, Technische Universitaet Darmstadt (Germany); Ahrens, Juergen [Institut fuer Kernphysik, Johannes Gutenberg-Universitaet, Mainz (Germany); Chizhov, Vladimir; Iatsioura, Valeriy; Maev, Evgeniy; Orishchin, Evgeniy; Petrov, Gennadiy; Sergeev, Lev; Smirenin, Yuriy [Petersburg Nuclear Physics Institute, Petersburg (Russian Federation)

    2008-07-01

    At the Superconducting Darmstadt electron linear accelerator S-DALINAC an experiment has been built to measure the electric and magnetic polarizability of the proton and the deuteron by low energy Compton scattering with the aim to determine the energy dependence of the differential cross sections of elastic {gamma}p/{gamma}d scattering at two angles in a model-independent way in the photon energy range 20-100 MeV with a precision < 1%. A narrow collimated bremsstrahlung photon beam enters two high pressure ionisation chambers filled with hydrogen, which act as target as well as detector gas. Two large volume NaI-spectrometers detect the Compton scattered photons under angles of 90 and 130 and serve as triggers for coincidence measurements of the recoiling nucleons in the chambers. First experiments were carried out using electron beams of 60 and 79 MeV, respectively. Results based on pulse shape analysis are presented.

  11. Anisotropically structured magnetic aerogel monoliths

    Science.gov (United States)

    Heiligtag, Florian J.; Airaghi Leccardi, Marta J. I.; Erdem, Derya; Süess, Martin J.; Niederberger, Markus

    2014-10-01

    Texturing of magnetic ceramics and composites by aligning and fixing of colloidal particles in a magnetic field is a powerful strategy to induce anisotropic chemical, physical and especially mechanical properties into bulk materials. If porosity could be introduced, anisotropically structured magnetic materials would be the perfect supports for magnetic separations in biotechnology or for magnetic field-assisted chemical reactions. Aerogels, combining high porosity with nanoscale structural features, offer an exceptionally large surface area, but they are difficult to magnetically texture. Here we present the preparation of anatase-magnetite aerogel monoliths via the assembly of preformed nanocrystallites. Different approaches are proposed to produce macroscopic bodies with gradient-like magnetic segmentation or with strongly anisotropic magnetic texture.Texturing of magnetic ceramics and composites by aligning and fixing of colloidal particles in a magnetic field is a powerful strategy to induce anisotropic chemical, physical and especially mechanical properties into bulk materials. If porosity could be introduced, anisotropically structured magnetic materials would be the perfect supports for magnetic separations in biotechnology or for magnetic field-assisted chemical reactions. Aerogels, combining high porosity with nanoscale structural features, offer an exceptionally large surface area, but they are difficult to magnetically texture. Here we present the preparation of anatase-magnetite aerogel monoliths via the assembly of preformed nanocrystallites. Different approaches are proposed to produce macroscopic bodies with gradient-like magnetic segmentation or with strongly anisotropic magnetic texture. Electronic supplementary information (ESI) available: Digital photographs of dispersions and gels with different water-to-ethanol ratios; magnetic measurements of an anatase aerogel containing 0.25 mol% Fe3O4 nanoparticles; XRD patterns of the iron oxide and

  12. The 2ν{sub 3} Raman overtone of sulfur hexafluoride: Absolute spectra, pressure effects, and polarizability properties

    Energy Technology Data Exchange (ETDEWEB)

    Chrysos, M., E-mail: michel.chrysos@univ-angers.fr; Rachet, F.; Kremer, D. [LUNAM Université, Université d’Angers, CNRS UMR 6200, Laboratoire MOLTECH-Anjou, 2 Bd Lavoisier, 49045 Angers (France)

    2014-03-28

    Of the six normal vibrations of SF{sub 6}, ν{sub 3} has a key role in the mechanisms of radiative forcing. This vibration, though inactive in Raman, shows up through the transition 2ν{sub 3} allowing for a complementary view on the asymmetric stretch of the molecule. Here, we look back into this topic, which has already caught some interest in the past but with some points been left out. We make a systematic incoherent-light-scattering analysis of the overtone with the use of different gas pressures and polarization orientations for the incident beam. Absolute-scale isotropic and anisotropic spectra are reported along with natural and pressure-induced widths and shifts, and other spectral features such as the peaks corresponding to the (experimentally indistinguishable) interfering channels E{sub g} and F{sub 2g} hitherto seen solely as two-photon IR-absorption features. We make the first-ever prediction of the SF{sub 6} polarizability second derivative with respect to the ν{sub 3}-mode coordinate and we develop a heuristic argument to explain why the superposition of the three degenerate stretching motions that are related to the ν{sub 3} mode cannot but generate a polarized Raman band.

  13. Polarizable Mean-Field Model of Water for Biological Simulations with Amber and Charmm force fields

    CERN Document Server

    Leontyev, Igor

    2015-01-01

    Although a great number of computational models of water are available today, the majority of current biological simulations are done with simple models, such as TIP3P and SPC, developed almost thirty years ago and only slightly modified since then. The reason is that the non-polarizable force fields that are mostly used to describe proteins and other biological molecules are incompatible with more sophisticated modern polarizable models of water. The issue is electronic polarizability: in liquid state, in protein, and in vacuum the water molecule is polarized differently, and therefore has different properties; thus the only way to describe all these different media with the same model is to use a polarizable water model. However, to be compatible with the force field of the rest of the system, e.g. a protein, the latter should be polarizable as well. Here we describe a novel model of water that is in effect polarizable, and yet compatible with the standard non-polarizable force fields such as AMBER, CHARMM,...

  14. Anisotropic hydrodynamics: Motivation and methodology

    Energy Technology Data Exchange (ETDEWEB)

    Strickland, Michael

    2014-06-15

    In this proceedings contribution I review recent progress in our understanding of the bulk dynamics of relativistic systems that possess potentially large local rest frame momentum-space anisotropies. In order to deal with these momentum-space anisotropies, a reorganization of relativistic viscous hydrodynamics can be made around an anisotropic background, and the resulting dynamical framework has been dubbed “anisotropic hydrodynamics”. I also discuss expectations for the degree of momentum-space anisotropy of the quark–gluon plasma generated in relativistic heavy ion collisions at RHIC and LHC from second-order viscous hydrodynamics, strong-coupling approaches, and weak-coupling approaches.

  15. TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field

    Science.gov (United States)

    Dziedzic, Jacek; Mao, Yuezhi; Shao, Yihan; Ponder, Jay; Head-Gordon, Teresa; Head-Gordon, Martin; Skylaris, Chris-Kriton

    2016-09-01

    We present a novel quantum mechanical/molecular mechanics (QM/MM) approach in which a quantum subsystem is coupled to a classical subsystem described by the AMOEBA polarizable force field. Our approach permits mutual polarization between the QM and MM subsystems, effected through multipolar electrostatics. Self-consistency is achieved for both the QM and MM subsystems through a total energy minimization scheme. We provide an expression for the Hamiltonian of the coupled QM/MM system, which we minimize using gradient methods. The QM subsystem is described by the onetep linear-scaling DFT approach, which makes use of strictly localized orbitals expressed in a set of periodic sinc basis functions equivalent to plane waves. The MM subsystem is described by the multipolar, polarizable force field AMOEBA, as implemented in tinker. Distributed multipole analysis is used to obtain, on the fly, a classical representation of the QM subsystem in terms of atom-centered multipoles. This auxiliary representation is used for all polarization interactions between QM and MM, allowing us to treat them on the same footing as in AMOEBA. We validate our method in tests of solute-solvent interaction energies, for neutral and charged molecules, demonstrating the simultaneous optimization of the quantum and classical degrees of freedom. Encouragingly, we find that the inclusion of explicit polarization in the MM part of QM/MM improves the agreement with fully QM calculations.

  16. Static polarizabilities and C6 dispersion coefficients using the algebraic-diagrammatic construction scheme for the complex polarization propagator

    Science.gov (United States)

    Fransson, Thomas; Rehn, Dirk R.; Dreuw, Andreas; Norman, Patrick

    2017-03-01

    An implementation of the damped linear response function, or complex polarization propagator, using the algebraic-diagrammatic construction (ADC) scheme has been developed and utilized for the calculation of electric-dipole polarizabilities and C6 dispersion coefficients. Four noble gases (He, Ne, Ar, and Kr), five n-alkanes (methane, ethane, propane, butane, and pentane), three carbonyls (formaldehyde, acetaldehyde, and acetone), and three unsaturated hydrocarbons (ethene, acetylene, and benzene) have been treated with the hierarchical set of models ADC(2), ADC(2)-x, and ADC(3/2), and comparison has been made to results obtained with damped linear response Hartree-Fock (HF) and coupled cluster singles and doubles (CCSD) theory as well as high-quality experimental estimates via the dipole oscillator strength distribution approach. This study marks the first ADC calculations of C6 dispersion coefficients and the first ADC(3/2) calculations of static polarizabilities. Results at CCSD and ADC(3/2) levels of theory are shown to be of similar quality, with electron correlation effects increasing the molecular property values for all calculations except CCSD considerations of ethene and acetylene (attributed to an overestimation of bond electron density at HF level of theory). The discrepancies between CCSD and ADC(3/2) are partially due to ADC overestimating anisotropies, and discrepancies with respect to experimental values are partially due to the lack of zero-point vibrational effects in the present study.

  17. Structure and transport properties of LiF-BeF2 mixtures: Comparison of rigid and polarizable ion potentials

    Indian Academy of Sciences (India)

    B Shadrack Jabes; Manish Agarwal; Charusita Chakravarty

    2012-01-01

    Molecular dynamics simulations are performed to study the structure and dynamics of the LiF-BeF2 system over a range of compositions using the transferable rigid-ion model (TRIM). The densities obtained with the TRIM potential are approximately 17-20% lower than the experimental values while polarizable ion models (PIM) give densities within 5% of the experimental value. The TRIM and PIM potentials give essentially identical radial distribution functions (RDFs) for Li-F and Be-F ion pairs though the Be-Be pair correlations differ significantly and reflect the corresponding density differences. The variation in the radial distribution functions with concentration, particularly the anion-anion pair correlation function, reflects the reorganization of the fluoride ions as the addition of BeF2 in the mixture promotes the formation of the tetrahedral fluoroberyllate network. Along the 67 mol% LiF isopleth, diffusivities and Nernst-Einstein ionic conductivities from simulations using the PIM and TRIM potentials are in good agreement for temperatures up to 925 K. The viscosity data using the PIM model is also found to be in good agreement with the TRIM results presented here along the 873K isotherm for compositions ranging from 0 to 50 mol% BeF2. The main conclusion from this study is that the non-polarizable, TRIM provides reasonable results for the structural correlations and transport properties of the LiF-BeF2 system in comparison with first-principles-based, PIM.

  18. Anisotropic Internal Friction Damping

    CERN Document Server

    Peters, R D

    2003-01-01

    The mechanical damping properties of sheet polaroid material have been studied with a physical pendulum. The polaroid samples were placed under the knife-edges of the pendulum, which was operated in free-decay at a period in the vicinity of 10 s. With the edges oriented parallel to the direction of the long molecular chains in the polaroid, it was found that the damping was more than 10% smaller than when oriented perpendicular to the chains.

  19. Temperature Dependence of Polarizability and Dispersion in Three, Two and One Dimensional Electron Gases

    Institute of Scientific and Technical Information of China (English)

    YAN Baorong; KONG Linghua; LV Jianhong; HU Xiwei

    2009-01-01

    Both temperature dependence of polarizability and plasmon dispersion in unmagnetized metal (or semiconductor) electron gases are investigated in this paper.It is obtained that,with a continuous variation of temperature in a large region,the polarizability and dispersion change non-monotonously.The static polarizability x(q,ω=0,μ,T) and dispersion ωp(q,T) for finite T in three,two and one dimensional electron gases are calculated numerically.In addition,dispersion relation ω(q) at a definite temperature (T≠0) is similar to that at T=0.

  20. Measurement of electric and magnetic polarizabilities with Primakoff reaction at COMPASS

    CERN Document Server

    Colantoni, M

    2005-01-01

    The COMPASS spectrometer is well suited to perform precise measurements of the pion polarizabilities via the Primakoff reaction $\\pi(Z,A)\\rightarrow\\pi+(Z,A)+\\psi$. The electric ($\\bar{\\alpha}_{\\pi}$) and magnetic ($\\bar{\\beta}_{\\pi}$) polarizabilities characterize the response of the response of the pion quark substructure to the electromagnetic field of the $\\psi$ during the $\\pi\\psi$ scattering. The results of a simulation for the foreseen 2004 setup are presented. The measurement of the pion polarizabilities allows for a test of the chiral perturbation theory ($_{X}PT$) predictions.

  1. Polarizabilities of an annular cut and coupling impedances of button type beam position monitors

    Science.gov (United States)

    Kurennoy, Sergei S.

    The longitudinal and transverse coupling impedances of a small discontinuity on the accelerator chamber wall can be expressed in terms of the electric and magnetic polarizabilities of the discontinuity. The polarizabilities are geometrical factors and can be found by solving a static (electric or magnetic) problem. However, they are known in the explicit analytical form only for a few simple-shaped discontinuities, for example, for an elliptic hole in a thin wall. In the present paper the polarizabilities of a ring-shaped cut in the wall are obtained. The results are applied to calculate the coupling impedances of button-type beam position monitors.

  2. Polarizabilities of an annular cut and coupling impedances of button-type beam position monitors

    CERN Document Server

    Kurennoy, S S

    1995-01-01

    The longitudinal and transverse coupling impedances of a small discontinuity on the accelerator chamber wall can be expressed in terms of the electric and magnetic polarizabilities of the discontinuity. The polarizabilities are geometrical factors and can be found by solving a static (electric or magnetic) problem. However, they are known in the explicit analytical form only for a few simple-shaped discontinuities, for example, for an elliptic hole in a thin wall. In the present paper the polarizabilities of a ring-shaped cut in the wall are obtained. The results are applied to calculate the coupling impedances of button-type beam position monitors.

  3. Calculations of electric dipole moments and static dipole polarizabilities based on the two-component normalized elimination of the small component method

    Science.gov (United States)

    Yoshizawa, Terutaka; Zou, Wenli; Cremer, Dieter

    2016-11-01

    The analytical energy gradient and Hessian of the two-component Normalized Elimination of the Small Component (2c-NESC) method with regard to the components of the electric field are derived and used to calculate spin-orbit coupling (SOC) corrected dipole moments and dipole polarizabilities of molecules, which contain elements with high atomic number. Calculated 2c-NESC dipole moments and isotropic polarizabilities agree well with the corresponding four-component-Dirac Hartree-Fock or density functional theory values. SOC corrections for the electrical properties are in general small, but become relevant for the accurate prediction of these properties when the molecules in question contain sixth and/or seventh period elements (e.g., the SO effect for At2 is about 10% of the 2c-NESC polarizability). The 2c-NESC changes in the electric molecular properties are rationalized in terms of spin-orbit splitting and SOC-induced mixing of frontier orbitals with the same j = l + s quantum numbers.

  4. Calculations of electric dipole moments and static dipole polarizabilities based on the two-component normalized elimination of the small component method.

    Science.gov (United States)

    Yoshizawa, Terutaka; Zou, Wenli; Cremer, Dieter

    2016-11-14

    The analytical energy gradient and Hessian of the two-component Normalized Elimination of the Small Component (2c-NESC) method with regard to the components of the electric field are derived and used to calculate spin-orbit coupling (SOC) corrected dipole moments and dipole polarizabilities of molecules, which contain elements with high atomic number. Calculated 2c-NESC dipole moments and isotropic polarizabilities agree well with the corresponding four-component-Dirac Hartree-Fock or density functional theory values. SOC corrections for the electrical properties are in general small, but become relevant for the accurate prediction of these properties when the molecules in question contain sixth and/or seventh period elements (e.g., the SO effect for At2 is about 10% of the 2c-NESC polarizability). The 2c-NESC changes in the electric molecular properties are rationalized in terms of spin-orbit splitting and SOC-induced mixing of frontier orbitals with the same j = l + s quantum numbers.

  5. Anisotropic Poisson Processes of Cylinders

    CERN Document Server

    Spiess, Malte

    2010-01-01

    Main characteristics of stationary anisotropic Poisson processes of cylinders (dilated k-dimensional flats) in d-dimensional Euclidean space are studied. Explicit formulae for the capacity functional, the covariance function, the contact distribution function, the volume fraction, and the intensity of the surface area measure are given which can be used directly in applications.

  6. Magnetic relaxation in anisotropic magnets

    DEFF Research Database (Denmark)

    Lindgård, Per-Anker

    1971-01-01

    The line shape and the kinematic and thermodynamic slowing down of the critical and paramagnetic relaxation in axially anisotropic materials are discussed. Kinematic slowing down occurs only in the longitudinal relaxation function. The thermodynamic slowing down occurs in either the transverse or...

  7. Failure in imperfect anisotropic materials

    DEFF Research Database (Denmark)

    Legarth, Brian Nyvang

    2005-01-01

    The fundamental cause of crack growth, namely nucleation and growth of voids, is investigated numerically for a two phase imperfect anisotropic material. A unit cell approach is adopted from which the overall stress strain is evaluated. Failure is observed as a sudden stress drop and depending...

  8. A crossover in anisotropic nanomechanochemistry of van der Waals crystals

    Energy Technology Data Exchange (ETDEWEB)

    Shimamura, Kohei [Department of Physics, Kumamoto University, Kumamoto 860-8555 (Japan); Collaboratory for Advanced Computing and Simulations, Department of Physics and Astronomy, Department of Computer Science, Department of Chemical Engineering and Materials Science, University of Southern California, Los Angeles, California 90089-0242 (United States); Graduate School of System Informatics, Kobe University, Kobe 657-8501 (Japan); Misawa, Masaaki [Department of Physics, Kumamoto University, Kumamoto 860-8555 (Japan); Collaboratory for Advanced Computing and Simulations, Department of Physics and Astronomy, Department of Computer Science, Department of Chemical Engineering and Materials Science, University of Southern California, Los Angeles, California 90089-0242 (United States); Li, Ying [Argonne Leadership Computing Facility, Argonne National Laboratory, Argonne, Illinois 60439 (United States); Kalia, Rajiv K.; Nakano, Aiichiro; Vashishta, Priya [Collaboratory for Advanced Computing and Simulations, Department of Physics and Astronomy, Department of Computer Science, Department of Chemical Engineering and Materials Science, University of Southern California, Los Angeles, California 90089-0242 (United States); Shimojo, Fuyuki [Department of Physics, Kumamoto University, Kumamoto 860-8555 (Japan)

    2015-12-07

    In nanoscale mechanochemistry, mechanical forces selectively break covalent bonds to essentially control chemical reactions. An archetype is anisotropic detonation of layered energetic molecular crystals bonded by van der Waals (vdW) interactions. Here, quantum molecular dynamics simulations reveal a crossover of anisotropic nanomechanochemistry of vdW crystal. Within 10{sup −13} s from the passage of shock front, lateral collision produces NO{sub 2} via twisting and bending of nitro-groups and the resulting inverse Jahn-Teller effect, which is mediated by strong intra-layer hydrogen bonds. Subsequently, as we transition from heterogeneous to homogeneous mechanochemical regimes around 10{sup −12} s, shock normal to multilayers becomes more reactive, producing H{sub 2}O assisted by inter-layer N-N bond formation. These time-resolved results provide much needed atomistic understanding of nanomechanochemistry that underlies a wider range of technologies.

  9. Polarizable embedding with a multiconfiguration short-range density functional theory linear response method

    Energy Technology Data Exchange (ETDEWEB)

    Hedegård, Erik Donovan, E-mail: erik.hedegard@phys.chem.ethz.ch [Laboratorium fur Physikalische Chemie, ETH Zürich, Vladimir Prelog Weg 2, CH-8093 Zürich (Switzerland); Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Campusvej 55, DK-5230 Odense (Denmark); Olsen, Jógvan Magnus Haugaard [Laboratory of Computational Chemistry and Biochemistry, Ecole Polytechnique Fédérale de Lausanne, CH-1015 Lausanne (Switzerland); Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Campusvej 55, DK-5230 Odense (Denmark); Knecht, Stefan [Laboratorium fur Physikalische Chemie, ETH Zürich, Vladimir Prelog Weg 2, CH-8093 Zürich (Switzerland); Kongsted, Jacob, E-mail: kongsted@sdu.dk; Jensen, Hans Jørgen Aagaard, E-mail: hjj@sdu.dk [Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Campusvej 55, DK-5230 Odense (Denmark)

    2015-03-21

    We present here the coupling of a polarizable embedding (PE) model to the recently developed multiconfiguration short-range density functional theory method (MC-srDFT), which can treat multiconfigurational systems with a simultaneous account for dynamical and static correlation effects. PE-MC-srDFT is designed to combine efficient treatment of complicated electronic structures with inclusion of effects from the surrounding environment. The environmental effects encompass classical electrostatic interactions as well as polarization of both the quantum region and the environment. Using response theory, molecular properties such as excitation energies and oscillator strengths can be obtained. The PE-MC-srDFT method and the additional terms required for linear response have been implemented in a development version of DALTON. To benchmark the PE-MC-srDFT approach against the literature data, we have investigated the low-lying electronic excitations of acetone and uracil, both immersed in water solution. The PE-MC-srDFT results are consistent and accurate, both in terms of the calculated solvent shift and, unlike regular PE-MCSCF, also with respect to the individual absolute excitation energies. To demonstrate the capabilities of PE-MC-srDFT, we also investigated the retinylidene Schiff base chromophore embedded in the channelrhodopsin protein. While using a much more compact reference wave function in terms of active space, our PE-MC-srDFT approach yields excitation energies comparable in quality to CASSCF/CASPT2 benchmarks.

  10. Physics-based scoring of protein-ligand interactions: explicit polarizability, quantum mechanics and free energies.

    Science.gov (United States)

    Bryce, Richard A

    2011-04-01

    The ability to accurately predict the interaction of a ligand with its receptor is a key limitation in computer-aided drug design approaches such as virtual screening and de novo design. In this article, we examine current strategies for a physics-based approach to scoring of protein-ligand affinity, as well as outlining recent developments in force fields and quantum chemical techniques. We also consider advances in the development and application of simulation-based free energy methods to study protein-ligand interactions. Fuelled by recent advances in computational algorithms and hardware, there is the opportunity for increased integration of physics-based scoring approaches at earlier stages in computationally guided drug discovery. Specifically, we envisage increased use of implicit solvent models and simulation-based scoring methods as tools for computing the affinities of large virtual ligand libraries. Approaches based on end point simulations and reference potentials allow the application of more advanced potential energy functions to prediction of protein-ligand binding affinities. Comprehensive evaluation of polarizable force fields and quantum mechanical (QM)/molecular mechanical and QM methods in scoring of protein-ligand interactions is required, particularly in their ability to address challenging targets such as metalloproteins and other proteins that make highly polar interactions. Finally, we anticipate increasingly quantitative free energy perturbation and thermodynamic integration methods that are practical for optimization of hits obtained from screened ligand libraries.

  11. Tailoring the affinity of organosilica membranes by introducing polarizable ethenylene bridges and aqueous ozone modification.

    Science.gov (United States)

    Xu, Rong; Kanezashi, Masakoto; Yoshioka, Tomohisa; Okuda, Tetsuji; Ohshita, Joji; Tsuru, Toshinori

    2013-07-10

    Bis(triethoxysilyl)ethylene (BTESEthy) was used as a novel precursor to develop a microporous organosilica membrane via the sol-gel technique. Water sorption measurements confirmed that ethenylene-bridged BTESEthy networks had a higher affinity for water than that of ethane-bridged organosilica materials. High permeance of CO2 with high CO2/N2 selectivity was explained relative to the strong CO2 adsorption on the network with π-bond electrons. The introduction of polarizable and rigid ethenylene bridges in the network structure led to improved water permeability and high NaCl rejection (>98.5%) in reverse osmosis (RO). Moreover, the aqueous ozone modification promoted significant improvement in the water permeability of the membrane. After 60 min of ozone exposure, the water permeability reached 1.1 × 10(-12) m(3)/(m(2) s Pa), which is close to that of a commercial seawater RO membrane. Meanwhile, molecular weight cutoff measurements indicated a gradual increase in the effective pore size with ozone modification, which may present new options for fine-tuning of membrane pore sizes.

  12. New Hardy Spaces Associated with Some Anisotropic Herz Spaces and Their Applications

    Institute of Scientific and Technical Information of China (English)

    Yong DING; Sen Hua LAN; Shan Zhen LU

    2008-01-01

    In this paper, a class of anisotropic Herz-type Hardy spaces associated with a non-isotropic dilation on R nare introduced, and the central atomic and molecular decomposition characterizations of those spaces are established. As some applications of the decomposition theory, the authors study the interpolation problem and the boundedness of the central δ-Calderon-Zygmund operators on the anisotropic Herz-type Hardy spaces.

  13. Linear and nonlinear second-order polarizabilities of hemispherical and sector-shaped metal nanoparticles

    Science.gov (United States)

    Jayabalan, J.; Singh, Manoranjan P.; Banerjee, Arup; Rustagi, K. C.

    2008-01-01

    In this paper, we present results of calculations of linear and second-order nonlinear polarizabilities of sector-shaped metallic nanoparticles (hemisphere is a special case) using free electron theory. The dependences of the ground state electron density distribution and polarizabilities on various shape parameters of sector are analyzed. The ground state electron densities near the corners and edges of sector-shaped nanoparticle are very low and do not contribute to the linear and second-order polarizabilities. The second-order polarizability is found to depend strongly on the angle of the sector and is shown to be proportional to the product of an appropriately defined asymmetric volume of the particle and the third power of the electron cloud length.

  14. Polarizabilities of an annular cut in the wall of an arbitrary thickness

    Science.gov (United States)

    Kurennoy, S. S.

    1996-07-01

    The electric and magnetic polarizabilities of an aperture are its important characteristics in the theory of aperture coupling and diffraction of EM waves. The beam coupling impedances due to a small discontinuity on the chamber wall of an accelerator can also be expressed in terms of the polarizabilities of the discontinuity. The polarizabilities are geometrical factors which can be found by solving a static (electric or magnetic) problem. However, they are known in an explicit analytical form only for a few simple-shaped discontinuities, such as an elliptic hole in a thin wall. In the present paper the polarizabilities of a ring-shaped cut in the wall of an arbitrary thickness are studied using a combination of analytical, variational and numerical methods. The results are applied to estimate the coupling impedances of button-type beam position monitors.

  15. Polarizabilities of an annular cut in the wall of an arbitrary thickness

    CERN Document Server

    Kurennoy, S S

    1995-01-01

    The electric and magnetic polarizabilities of an aperture are its important characteristics in the theory of aperture coupling and diffraction of EM waves. The beam coupling impedances due to a small discontinuity on the chamber wall of an accelerator can also be expressed in terms of the polarizabilities of the discontinuity. The polarizabilities are geometrical factors which can be found by solving a static (electric or magnetic) problem. However, they are known in an explicit analytical form only for a few simple-shaped discontinuities, such as an elliptic hole in a thin wall. In the present paper the polarizabilities of a ring-shaped cut in the wall of an arbitrary thickness are studied using a combination of analytical, variational and numerical methods. The results are applied to estimate the coupling impedances of button-type beam position monitors.

  16. A study of energy gap, refractive index and electronic polarizability of ternary chalcopyrite semiconductors

    Directory of Open Access Journals (Sweden)

    A Ahmad

    2014-12-01

    Full Text Available A simple relation between the optical electronegativity, energy gap, refractive index and electronic polarizability is given for ternary chalcopyrite semiconductors. Energy gap has been evaluated from the optical electronegativity whereas refractive index and electronic polarizability values have been evaluated from the energy gap by proposing a linear relation between them. The calculated values are in fair agreement with the experimental values and earlier researchers. This work highlights the significance of interrelation between these parameters.

  17. Alteration of gas phase ion polarizabilities upon hydration in high dielectric liquids.

    Science.gov (United States)

    Buyukdagli, Sahin; Ala-Nissila, T

    2013-07-28

    We investigate the modification of gas phase ion polarizabilities upon solvation in polar solvents and ionic liquids. To this aim, we develop a classical electrostatic theory of charged liquids composed of solvent molecules modeled as finite size dipoles, and embedding polarizable ions that consist of Drude oscillators. In qualitative agreement with ab initio calculations of polar solvents and ionic liquids, the hydration energy of a polarizable ion in both types of dielectric liquid is shown to favor the expansion of its electronic cloud. Namely, the ion carrying no dipole moment in the gas phase acquires a dipole moment in the liquid environment, but its electron cloud also reaches an enhanced rigidity. We find that the overall effect is an increase of the gas phase polarizability upon hydration. In the specific case of ionic liquids, it is shown that this hydration process is driven by a collective solvation mechanism where the dipole moment of a polarizable ion induced by its interaction with surrounding ions self-consistently adds to the polarization of the liquid, thereby amplifying the dielectric permittivity of the medium in a substantial way. We propose this self-consistent hydration as the underlying mechanism behind the high dielectric permittivities of ionic liquids composed of small charges with negligible gas phase dipole moment. Hydration being a correlation effect, the emerging picture indicates that electrostatic correlations cannot be neglected in polarizable liquids.

  18. Measurement of dynamic Stark polarizabilities by analyzing spectral lineshapes of forbidden transitions

    CERN Document Server

    Dounas-Frazer, D R; Family, A; Budker, D

    2010-01-01

    We present a measurement of the dynamic scalar and tensor polarizabilities of the excited state 3D1 in atomic ytterbium. The polarizabilities were measured by analyzing the spectral lineshape of the 408-nm 1S0->3D1 transition driven by a standing wave of resonant light in the presence of static electric and magnetic fields. Due to the interaction of atoms with the standing wave, the lineshape has a characteristic polarizability-dependent distortion. A theoretical model was used to simulate the lineshape and determine a combination of the polarizabilities of the ground and excited states by fitting the model to experimental data. This combination was measured with a 13% uncertainty, only 3% of which is due to uncertainty in the simulation and fitting procedure. The scalar and tensor polarizabilities of the state 3D1 were measured for the first time by comparing two different combinations of polarizabilities. We show that this technique can be applied to similar atomic systems.

  19. Far-field Fano resonance in nanoring lattices modeled from extracted, point dipole polarizability

    Energy Technology Data Exchange (ETDEWEB)

    DeJarnette, Drew; Forcherio, Gregory T. [Microelectronics and Photonics Graduate Program, University of Arkansas, Fayetteville, Arkansas 72701 (United States); Blake, Phillip [Department of Chemical Engineering, University of Arkansas, Fayetteville, Arkansas 72701 (United States); Keith Roper, D., E-mail: dkroper@uark.edu [Microelectronics and Photonics Graduate Program, University of Arkansas, Fayetteville, Arkansas 72701 (United States); Department of Chemical Engineering, University of Arkansas, Fayetteville, Arkansas 72701 (United States)

    2014-01-14

    Coupling and extinction of light among particles representable as point dipoles can be characterized using the coupled dipole approximation (CDA). The analytic form for dipole polarizability of spheroidal particles supports rapid electrodynamic analysis of nanoparticle lattices using CDA. However, computational expense increases for complex shapes with non-analytical polarizabilities which require discrete dipole (DDA) or higher order approximations. This work shows fast CDA analysis of assembled nanorings is possible using a single dipole nanoring polarizability extrapolated from a DDA calculation by summing contributions from individual polarizable volume elements. Plasmon resonance wavelengths of nanorings obtained using extracted polarizabilities blueshift as wall dimensions-to-inner radius aspect ratio increases, consistent with published theory and experiment. Calculated far-field Fano resonance energy maximum and minimum wavelengths were within 1% of full volume element results. Considering polarizability allows a more complete physical picture of predicting plasmon resonance location than metal dielectric alone. This method reduces time required for calculation of diffractive coupling more than 40 000-fold in ordered nanoring systems for 400–1400 nm incident wavelengths. Extension of this technique beyond nanorings is possible for more complex shapes that exhibit dipolar or quadrupole radiation patterns.

  20. Recent progress in anisotropic hydrodynamics

    CERN Document Server

    Strickland, Michael

    2016-01-01

    The quark-gluon plasma created in a relativistic heavy-ion collisions possesses a sizable pressure anisotropy in the local rest frame at very early times after the initial nuclear impact and this anisotropy only slowly relaxes as the system evolves. In a kinetic theory picture, this translates into the existence of sizable momentum-space anisotropies in the underlying partonic distribution functions, . In such cases, it is better to reorganize the hydrodynamical expansion by taking into account momentum-space anisotropies at leading-order in the expansion instead of as a perturbative correction to an isotropic distribution. The resulting anisotropic hydrodynamics framework has been shown to more accurately describe the dynamics of rapidly expanding systems such as the quark-gluon plasma. In this proceedings contribution, I review the basic ideas of anisotropic hydrodynamics, recent progress, and present a few preliminary phenomenological predictions for identified particle spectra and elliptic flow.

  1. Conductivities in an anisotropic medium

    Science.gov (United States)

    Khimphun, Sunly; Lee, Bum-Hoon; Park, Chanyong

    2016-10-01

    In order to imitate the anisotropic medium of a condensed matter system, we take into account an Einstein-Maxwell-dilaton-axion model as a dual gravity theory where the anisotropy is caused by different momentum relaxations. This gravity model allows an anisotropic charged black hole solution. On this background, we investigate how the linear responses of vector modes like electric, thermoelectric, and thermal conductivities rely on the anisotropy. We find that the electric conductivity in the low frequency limit shows a Drude peak and that, in the intermediate frequency regime, it reveals the power law behavior. Specifically, when the anisotropy increases, the exponent of the power law becomes smaller. In addition, we find that a critical value for the anisotropy exists at which the dc conductivity reaches to its maximum value.

  2. Anisotropic Inflation and Cosmological Observations

    CERN Document Server

    Emami, Razieh

    2015-01-01

    Recent observations opened up a new window on the inflationary model building. As it was firstly reported by the WMAP data, there may be some indications of statistical anisotropy on the CMB map, although the statistical significance of these findings are under debate. Motivated by these observations, people begun considering new inflationary models which may lead to statistical anisotropy. The simplest possible way to construct anisotropic inflation is to introduce vector fields. During the course of this thesis, we study models of anisotropic inflation and their observational implications such as power spectrum, bispectrum etc. Firstly we build a new model, which contains the gauge field which breaks the conformal invariance while preserving the gauge invariance. We show that in these kind of models, there can be an attractor phase in the evolution of the system when the back-reaction of the gauge field becomes important in the evolution of the inflaton field. We then study the cosmological perturbation the...

  3. Conductivities in an anisotropic medium

    CERN Document Server

    Khimphun, Sunly; Park, Chanyong

    2016-01-01

    In order to imitate anisotropic medium of a condensed matter system, we take into account an Einstein-Maxwell-dilaton-axion model as a dual gravity theory where the anisotropy is caused by different momentum relaxations. This gravity model allows an anisotropic charged black hole solution. On this background, we investigate how the linear responses of vector modes like electric, thermoelectric, and thermal conductivities rely on the anisotropy. We find that the electric conductivity in low frequency limit shows a Drude peak and that in the intermediate frequency regime it reveals the power law behavior. Especially, when the anisotropy increases the exponent of the power law becomes smaller. In addition, we find that there exist a critical value for the anisotropy at which the DC conductivity reaches to its maximum value.

  4. Thermodynamics calculation of protein-ligand interactions by QM/MM polarizable charge parameters.

    Science.gov (United States)

    Wang, Jinan; Shao, Qiang; Cossins, Benjamin P; Shi, Jiye; Chen, Kaixian; Zhu, Weiliang

    2016-01-01

    The calculation of protein-ligand binding free energy (ΔG) is of great importance for virtual screening and drug design. Molecular dynamics (MD) simulation has been an attractive tool to investigate this scientific problem. However, the reliability of such approach is affected by many factors including electrostatic interaction calculation. Here, we present a practical protocol using quantum mechanics/molecular mechanics (QM/MM) calculations to generate polarizable QM protein charge (QMPC). The calculated QMPC of some atoms in binding pockets was obviously different from that calculated by AMBER ff03, which might significantly affect the calculated ΔG. To evaluate the effect, the MD simulations and MM/GBSA calculation with QMPC for 10 protein-ligand complexes, and the simulation results were then compared to those with the AMBER ff03 force field and experimental results. The correlation coefficient between the calculated ΔΔG using MM/GBSA under QMPC and the experimental data is .92, while that with AMBER ff03 force field is .47 for the complexes formed by streptavidin or its mutants and biotin. Moreover, the calculated ΔΔG with QMPC for the complexes formed by ERβ and five ligands is positively related to experimental result with correlation coefficient of .61, while that with AMBER ff03 charge is negatively related to experimental data with correlation coefficient of .42. The detailed analysis shows that the electrostatic polarization introduced by QMPC affects the electrostatic contribution to the binding affinity and thus, leads to better correlation with experimental data. Therefore, this approach should be useful to virtual screening and drug design.

  5. Chiral asymmetry of anti-symmetric coordinates studied by the Raman differential bond polarizability of S-phenylethylamine

    Institute of Scientific and Technical Information of China (English)

    Shen Hong-Xia; Wu Guo-Zhen; Wang Pei-Jie

    2012-01-01

    The Raman optical activity (ROA) study on S-phenylethylamine is presented by the intensity analyses via bond polarizability and differential bond polarizability.Ample information concerning the physical picture of this chiral system is obtained,and its ROA mechanism is constructed.Especially,we propose that the asymmetric modes and/or the off-diagonal elements of the electronic polarizability tensor are the potential keys to the exploration of ROA.

  6. Anisotropic Homogeneous Turbulence: Hierarchy and Intermittency of Scaling Exponents in the Anisotropic Sectors

    NARCIS (Netherlands)

    Biferale, Luca; Toschi, Federico

    2001-01-01

    We present the first measurements of anisotropic statistical fluctuations in perfectly homogeneous turbulent flows. We address both problems of intermittency in anisotropic sectors and hierarchical ordering of anisotropies on a direct numerical simulation of a three dimensional random Kolmogorov flo

  7. PHENOMENOLOGICAL DAMAGE MODELS OF ANISOTROPIC STRUCTURAL MATERIALS

    OpenAIRE

    Bobyr, M.; Khalimon, O.; Bondarets, O.

    2015-01-01

    Damage in metals is mainly the process of the initiation and growth of voids. A formulation for anisotropic damage is established in the framework of the principle of strain equivalence, principle of increment complementary energy equivalence and principle of elastic energy equivalence. This paper presents the development of an anisotropic damage theory. This work is focused on the development of evolution anisotropic damage models which is based on a Young’s modulus/Poisson’s ratio change of...

  8. Pion polarizabilities from a γ γ →π π analysis

    Science.gov (United States)

    Dai, Ling-Yun; Pennington, M. R.

    2016-12-01

    We present results for pion polarizabilities predicted using dispersion relations from our earlier amplitude analysis of world data on two photon production of meson pairs. The helicity-zero polarizabilities are rather stable and insensitive to uncertainties in cross-channel exchanges. The need is first to confirm the recent result on (α1-β1) for the charged pion by COMPASS at CERN to an accuracy of 10% by measuring the γ γ →π+π- cross section to an uncertainty of 1%. Then the same polarizability, but for π0, is fixed to be (α1-β1)π0=(0.9 ±0.2 )×10-4 fm3 . By analyzing the correlation between uncertainties in the meson polarizability and those in γ γ cross sections, we suggest experiments need to measure these cross sections between √{s }≃350 and 600 MeV. The π0π0 cross section then makes the (α2-β2)π0 the easiest helicity-two polarizability to determine.

  9. UXO detection and identification based on intrinsic target polarizabilities: A case history

    Energy Technology Data Exchange (ETDEWEB)

    Gasperikova, E.; Smith, J.T.; Morrison, H.F.; Becker, A.; Kappler, K.

    2008-07-15

    Electromagnetic induction data parameterized in time dependent object intrinsic polarizabilities allow discrimination of unexploded ordnance (UXO) from false targets (scrap metal). Data from a cart-mounted system designed for discrimination of UXO with 20 mm to 155 mm diameters are used. Discrimination of UXO from irregular scrap metal is based on the principal dipole polarizabilities of a target. A near-intact UXO displays a single major polarizability coincident with the long axis of the object and two equal smaller transverse polarizabilities, whereas metal scraps have distinct polarizability signatures that rarely mimic those of elongated symmetric bodies. Based on a training data set of known targets, object identification was made by estimating the probability that an object is a single UXO. Our test survey took place on a military base where both 4.2-inch mortar shells and scrap metal were present. The results show that we detected and discriminated correctly all 4.2-inch mortars, and in that process we added 7%, and 17%, respectively, of dry holes (digging scrap) to the total number of excavations in two different survey modes. We also demonstrated a mode of operation that might be more cost effective than the current practice.

  10. Correlation among electronegativity, cation polarizability, optical basicity and single bond strength of simple oxides

    Energy Technology Data Exchange (ETDEWEB)

    Dimitrov, Vesselin, E-mail: vesselin@uctm.edu [Department of Silicate Technology, University of Chemical Technology and Metallurgy, 8, Kl. Ohridski Blvd., Sofia 1756 (Bulgaria); Komatsu, Takayuki, E-mail: komatsu@mst.nagaokaut.ac.jp [Department of Materials Science and Technology, Nagaoka University of Technology, 1603-1 Kamitomioka-cho, Nagaoka 940-2188 (Japan)

    2012-12-15

    A suitable relationship between free-cation polarizability and electronegativity of elements in different valence states and with the most common coordination numbers has been searched on the basis of the similarity in physical nature of both quantities. In general, the cation polarizability increases with decreasing element electronegativity. A systematic periodic change in the polarizability against the electronegativity has been observed in the isoelectronic series. It has been found that generally the optical basicity increases and the single bond strength of simple oxides decreases with decreasing the electronegativity. The observed trends have been discussed on the basis of electron donation ability of the oxide ions and type of chemical bonding in simple oxides. - Graphical abstract: This figure shows the single bond strength of simple oxides as a function of element electronegativity. A remarkable correlation exists between these independently obtained quantities. High values of electronegativity correspond to high values of single bond strength and vice versa. It is obvious that the observed trend in this figure is closely related to the type of chemical bonding in corresponding oxide. Highlights: Black-Right-Pointing-Pointer A suitable relationship between free-cation polarizability and electronegativity of elements was searched. Black-Right-Pointing-Pointer The cation polarizability increases with decreasing element electronegativity. Black-Right-Pointing-Pointer The single bond strength of simple oxides decreases with decreasing the electronegativity. Black-Right-Pointing-Pointer The observed trends were discussed on the basis of type of chemical bonding in simple oxides.

  11. Influence of a polarizable surrounding on the electronically excited states of aggregated perylene materials.

    Science.gov (United States)

    Bellinger, Daniel; Settels, Volker; Liu, Wenlan; Fink, Reinhold F; Engels, Bernd

    2016-06-30

    To tune the efficiency of organic semiconductor devices it is important to understand limiting factors as trapping mechanisms for excitons or charges. An understanding of such mechanisms deserves an accurate description of the involved electronical states in the given environment. In this study, we investigate how a polarizable surrounding influences the relative positions of electronically excited states of dimers of different perylene dyes. Polarization effects are particularly interesting for these systems, because gas phase computations predict that the CT states lie slightly above the corresponding Frenkel states. A polarizable environment may change this energy order because CT states are thought to be more sensitive to a polarizable surrounding than Frenkel states. A first insight we got via a TD-HF approach in combination with a polarizable continuum model (PCM). These give limited insights because TD-HF overestimates excitation energies of CT states. However, SCS-CC2 approaches, which are sufficiently accurate, cannot easily be used in combination with continuum solvent models. Hence, we developed two approaches to combine gas phase SCS-CC2 results with solvent effects based on TD-HF computations. Their accuracies were finally checked via ADC(2)//COSMO computations. The results show that for perylene dyes a polarizable surrounding alone does not influence the energetic ordering of CT and Frenkel states. Variations in the energy order of the states only result from nuclear relaxation effects after the excitation process. © 2016 Wiley Periodicals, Inc.

  12. Static Electric Dipole Polarizabilities of Tri- and Tetravalent U, Np, and Pu Ions

    Energy Technology Data Exchange (ETDEWEB)

    Parmar, Payal; Peterson, Kirk A.; Clark, Aurora E.

    2013-11-21

    High-quality static electric dipole polarizabilities have been determined for the ground states of the hard-sphere cations of U, Np, and Pu in the III and IV oxidation states. The polarizabilities have been calculated using the numerical finite field technique in a four-component relativistic framework. Methods including Fock-space coupled cluster (FSCC) and Kramers-restricted configuration interaction (KRCI) have been performed in order to account for electron correlation effects. Comparisons between polarizabilities calculated using Dirac-Hartree-Fock (DHF), FSCC, and KRCI methods have been made using both triple- and quadruple-ζ basis sets for U⁴⁺. In addition to the ground state, this study also reports the polarizability data for the first two excited states of U3+/4+, Np3+/4+, and Pu3+/4+ ions at different levels of theory. The values reported in this work are the most accurate to date calculations for the dipole polarizabilities of the hard-sphere tri- and tetravalent actinide ions and may serve as reference values, aiding in the calculation of various electronic and response properties (for example, intermolecular forces, optical properties, etc.) relevant to the nuclear fuel cycle and material science applications.

  13. Anisotropic optical trapping of ultracold erbium atoms

    CERN Document Server

    Lepers, Maxence; Dulieu, Olivier; --,

    2013-01-01

    Ultracold atoms confined in a dipole trap are submitted to a potential whose depth is proportional to the real part of their dynamic dipole polarizability. The atoms also experience photon scattering whose rate is proportional to the imaginary part of their dynamic dipole polarizability. In this article we calculate the complex dynamic dipole polarizability of ground-state erbium, a rare-earth atom that was recently Bose-condensed. The polarizability is calculated with the sum-over-state formula inherent to second-order perturbation theory. The summation is performed on transition energies and transition dipole moments from ground-state erbium, which are computed using the Racah-Slater least-square fitting procedure provided by the Cowan codes. This allows us to predict 9 unobserved odd-parity energy levels of total angular momentum J=5, 6 and 7, in the range 25000-31000 cm-1 above the ground state. Regarding the trapping potential, we find that ground-state erbium essentially behaves like a spherically-symme...

  14. Remarks on inhomogeneous anisotropic cosmology

    Science.gov (United States)

    Kaya, Ali

    2016-08-01

    Recently a new no-global-recollapse argument was given for some inhomogeneous and anisotropic cosmologies that utilizes surface deformation by the mean curvature flow. In this paper we discuss important properties of the mean curvature flow of spacelike surfaces in Lorentzian manifolds. We show that singularities may form during cosmic evolution, and the theorems forbidding the global recollapse lose their validity. The time evolution of the spatial scalar curvature that may kinematically prevent the recollapse is determined in normal coordinates, which shows the impact of inhomogeneities explicitly. Our analysis indicates a caveat in numerical solutions that give rise to inflation.

  15. Spin precession in anisotropic cosmologies

    Energy Technology Data Exchange (ETDEWEB)

    Kamenshchik, A.Yu. [Universita di Bologna, Dipartimento di Fisica e Astronomia, Bologna (Italy); L. D. Landau Institute for Theoretical Physics, Moscow (Russian Federation); INFN, Bologna (Italy); Teryaev, O.V. [Joint Institute for Nuclear Research, Bogoliubov Laboratory of Theoretical Physics, Dubna (Russian Federation); Lomonosov Moscow State University, Moscow (Russian Federation)

    2016-05-15

    We consider the precession of a Dirac particle spin in some anisotropic Bianchi universes. This effect is present already in the Bianchi-I universe. We discuss in some detail the geodesics and the spin precession for both the Kasner and the Heckmann-Schucking solutions. In the Bianchi-IX universe the spin precession acquires the chaotic character due to the stochasticity of the oscillatory approach to the cosmological singularity. The related helicity flip of fermions in the very early universe may produce the sterile particles contributing to dark matter. (orig.)

  16. Anisotropic and nonlinear optical waveguides

    CERN Document Server

    Someda, CG

    1992-01-01

    Dielectric optical waveguides have been investigated for more than two decades. In the last ten years they have had the unique position of being simultaneously the backbone of a very practical and fully developed technology, as well as an extremely exciting area of basic, forefront research. Existing waveguides can be divided into two sets: one consisting of waveguides which are already in practical use, and the second of those which are still at the laboratory stage of their evolution. This book is divided into two separate parts: the first dealing with anisotropic waveguides, an

  17. Comments on inhomogeneous anisotropic cosmology

    CERN Document Server

    Kaya, Ali

    2016-01-01

    Recently a new no-global-recollapse argument is given for some inhomogeneous and anisotropic cosmologies that utilizes surface deformation by the mean curvature flow. In this note we point out a few important issues about the proposed deformations and in particular indicate that in the presence of large spatial variations the mean curvature flow may deform an initially spacelike surface to a surface with null or timelike portions. The time evolution of the spatial scalar curvature that prevents recollapse is determined in normal coordinates, which shows the impact of inhomogeneities explicitly. Our analysis also indicates a possible caveat in numerical solutions that give rise to inflation.

  18. An empirically constructed dynamic electric dipole polarizability function of magnesium and its applications

    CERN Document Server

    Babb, James F

    2015-01-01

    The dynamic electric dipole polarizability function for the magnesium atom is formed by assembling the atomic electric dipole oscillator strength distribution from combinations of theoretical and experimental data for resonance oscillator strengths and for photoionization cross sections of valence and inner shell electrons. Consistency with the oscillator strength (Thomas-Reiche-Kuhn) sum rule requires the adopted principal resonance line oscillator strength to be several percent lower than the values given in two critical tabulations, though the value adopted is consistent with a number of theoretical determinations. The static polarizability is evaluated. Comparing the resulting dynamic polarizability as a function of photon energy with more elaborate calculations reveals the contributions of inner shell electron excitations. The present results are applied to calculate the long-range interactions between two and three magnesium atoms and the interaction between a magnesium atom and a perfectly conducting m...

  19. Maximum hardness and minimum polarizability principles through lattice energies of ionic compounds

    Energy Technology Data Exchange (ETDEWEB)

    Kaya, Savaş, E-mail: savaskaya@cumhuriyet.edu.tr [Department of Chemistry, Faculty of Science, Cumhuriyet University, Sivas 58140 (Turkey); Kaya, Cemal, E-mail: kaya@cumhuriyet.edu.tr [Department of Chemistry, Faculty of Science, Cumhuriyet University, Sivas 58140 (Turkey); Islam, Nazmul, E-mail: nazmul.islam786@gmail.com [Theoretical and Computational Chemistry Research Laboratory, Department of Basic Science and Humanities/Chemistry Techno Global-Balurghat, Balurghat, D. Dinajpur 733103 (India)

    2016-03-15

    The maximum hardness (MHP) and minimum polarizability (MPP) principles have been analyzed using the relationship among the lattice energies of ionic compounds with their electronegativities, chemical hardnesses and electrophilicities. Lattice energy, electronegativity, chemical hardness and electrophilicity values of ionic compounds considered in the present study have been calculated using new equations derived by some of the authors in recent years. For 4 simple reactions, the changes of the hardness (Δη), polarizability (Δα) and electrophilicity index (Δω) were calculated. It is shown that the maximum hardness principle is obeyed by all chemical reactions but minimum polarizability principles and minimum electrophilicity principle are not valid for all reactions. We also proposed simple methods to compute the percentage of ionic characters and inter nuclear distances of ionic compounds. Comparative studies with experimental sets of data reveal that the proposed methods of computation of the percentage of ionic characters and inter nuclear distances of ionic compounds are valid.

  20. Free energy simulations with the AMOEBA polarizable force field and metadynamics on GPU platform.

    Science.gov (United States)

    Peng, Xiangda; Zhang, Yuebin; Chu, Huiying; Li, Guohui

    2016-03-05

    The free energy calculation library PLUMED has been incorporated into the OpenMM simulation toolkit, with the purpose to perform enhanced sampling MD simulations using the AMOEBA polarizable force field on GPU platform. Two examples, (I) the free energy profile of water pair separation (II) alanine dipeptide dihedral angle free energy surface in explicit solvent, are provided here to demonstrate the accuracy and efficiency of our implementation. The converged free energy profiles could be obtained within an affordable MD simulation time when the AMOEBA polarizable force field is employed. Moreover, the free energy surfaces estimated using the AMOEBA polarizable force field are in agreement with those calculated from experimental data and ab initio methods. Hence, the implementation in this work is reliable and would be utilized to study more complicated biological phenomena in both an accurate and efficient way. © 2015 Wiley Periodicals, Inc.

  1. Measuring the charged pion polarizability in the gamma gamma -> pi+pi- reaction

    Energy Technology Data Exchange (ETDEWEB)

    Lawrence, David W. [JLAB; Miskimen, Rory A. [University of Massachusetts, Amherst; Mushkarenkov, Alexander Nikolaevich [University of Massachusetts, Amherst; Smith, Elton S. [JLAB

    2013-08-01

    Development has begun of a new experiment to measure the charged pion polarizability $\\alpha_{\\pi}-\\beta_{\\pi}$. The charged pion polarizability ranks among the most important tests of low-energy QCD presently unresolved by experiment. Analogous to precision measurements of $\\pi^{\\circ}\\rightarrow\\gamma\\gamma$ that test the intrinsic odd-parity (anomalous) sector of QCD, the pion polarizability tests the intrinsic even-parity sector of QCD. The measurement will be performed using the $\\gamma\\gamma\\rightarrow\\pi^{+{}}\\pi^{-{}}$ cross section accessed via the Primakoff mechanism on nuclear targets using the GlueX detector in Hall D at Jefferson Lab. The linearly polarized photon source in Hall-D will be utilized to separate the Primakoff cross-section from coherent $\\rho^{\\circ}$ production.

  2. Chiral perturbation theory of muonic-hydrogen Lamb shift: polarizability contribution

    Energy Technology Data Exchange (ETDEWEB)

    Alarcon, Jose Manuel; Pascalutsa, Vladimir [Johannes Gutenberg-Universitaet, Cluster of Excellence PRISMA Institut fuer Kernphysik, Mainz (Germany); Lensky, Vadim [University of Manchester, Theoretical Physics Group, School of Physics and Astronomy, Manchester (United Kingdom); Institute for Theoretical and Experimental Physics, Moscow (Russian Federation)

    2014-04-15

    The proton polarizability effect in the muonic-hydrogen Lamb shift comes out as a prediction of baryon chiral perturbation theory at leading order and our calculation yields ΔE{sup (pol)}(2P - 2S) = 8{sub -1}{sup +3}μeV. This result is consistent with most of evaluations based on dispersive sum rules, but it is about a factor of 2 smaller than the recent result obtained in heavy-baryon chiral perturbation theory.We also find that the effect of Δ(1232)-resonance excitation on the Lamb shift is suppressed, as is the entire contribution of the magnetic polarizability; the electric polarizability dominates. Our results reaffirm the point of view that the proton structure effects, beyond the charge radius, are too small to resolve the 'proton radius puzzle'. (orig.)

  3. Polarizabilities and Shielding Factors of Ions in Cesium Halide Crystals with the Cesium Chloride Structure

    Science.gov (United States)

    Mahbubar, Rahman; Michihiro, Yoshitaka; Nakamura, Koichi; Kanashiro, Tatsuo

    2001-08-01

    The calculated results of the polarizabilities and the quadrupole shielding factor of the ions in cesium halide crystals with the cesium chloride structure are presented. The calculation is done on the basis of the self-consistent field local density approximation and the modified Sternheimer equation. The crystalline potential is treated by the spherical solid model. The size effect is seen in the values of the polarizabilities and the quadrupole shielding factor. The values of the polarizabilities and the quadrupole shielding factor of cesium ion show only slight change in different crystals. The values of chlorine ion show significant reduction and the amount of the reduction is different in the different crystals. The effect of the crystalline environment on the electron states is discussed.

  4. Recent progress in anisotropic hydrodynamics

    Directory of Open Access Journals (Sweden)

    Strickland Michael

    2017-01-01

    Full Text Available The quark-gluon plasma created in a relativistic heavy-ion collisions possesses a sizable pressure anisotropy in the local rest frame at very early times after the initial nuclear impact and this anisotropy only slowly relaxes as the system evolves. In a kinetic theory picture, this translates into the existence of sizable momentum-space anisotropies in the underlying partonic distribution functions, 〈 pL2〉 ≪ 〈 pT2〉. In such cases, it is better to reorganize the hydrodynamical expansion by taking into account momentum-space anisotropies at leading-order in the expansion instead of as a perturbative correction to an isotropic distribution. The resulting anisotropic hydrodynamics framework has been shown to more accurately describe the dynamics of rapidly expanding systems such as the quark-gluon plasma. In this proceedings contribution, I review the basic ideas of anisotropic hydrodynamics, recent progress, and present a few preliminary phenomenological predictions for identified particle spectra and elliptic flow.

  5. Anisotropic non-Fermi liquids

    Science.gov (United States)

    Sur, Shouvik; Lee, Sung-Sik

    2016-11-01

    We study non-Fermi-liquid states that arise at the quantum critical points associated with the spin density wave (SDW) and charge density wave (CDW) transitions in metals with twofold rotational symmetry. We use the dimensional regularization scheme, where a one-dimensional Fermi surface is embedded in (3 -ɛ ) -dimensional momentum space. In three dimensions, quasilocal marginal Fermi liquids arise both at the SDW and CDW critical points: the speed of the collective mode along the ordering wave vector is logarithmically renormalized to zero compared to that of Fermi velocity. Below three dimensions, however, the SDW and CDW critical points exhibit drastically different behaviors. At the SDW critical point, a stable anisotropic non-Fermi-liquid state is realized for small ɛ , where not only time but also different spatial coordinates develop distinct anomalous dimensions. The non-Fermi liquid exhibits an emergent algebraic nesting as the patches of Fermi surface are deformed into a universal power-law shape near the hot spots. Due to the anisotropic scaling, the energy of incoherent spin fluctuations disperse with different power laws in different momentum directions. At the CDW critical point, on the other hand, the perturbative expansion breaks down immediately below three dimensions as the interaction renormalizes the speed of charge fluctuations to zero within a finite renormalization group scale through a two-loop effect. The difference originates from the fact that the vertex correction antiscreens the coupling at the SDW critical point whereas it screens at the CDW critical point.

  6. Modelling of CMUTs with Anisotropic Plates

    DEFF Research Database (Denmark)

    la Cour, Mette Funding; Christiansen, Thomas Lehrmann; Jensen, Jørgen Arendt;

    2012-01-01

    Traditionally, CMUTs are modelled using the isotropic plate equation and this leads to deviations between analytical calculations and FEM simulations. In this paper, the deflection profile and material parameters are calculated using the anisotropic plate equation. It is shown that the anisotropic...

  7. ANISOTROPIC BIQUADRATIC ELEMENT WITH SUPERCLOSE RESULT

    Institute of Scientific and Technical Information of China (English)

    Dongyang SHI; Shipeng MAO; Hui LIANG

    2006-01-01

    The main aim of this paper is to study the convergence of biquadratic finite element for the second order problem on anisotropic meshes. By using some novel approaches and techniques, the optimal error estimates are obtained. At the same time, the anisotropic superclose results are also achieved. Furthermore, the numerical results are given to demonstrate our theoretical analysis.

  8. Dynamic polarizabilities of rare-earth-metal atoms and dispersion coefficients for their interaction with helium atoms

    NARCIS (Netherlands)

    Chu, X.; Dalgarno, A.; Groenenboom, G.C.

    2007-01-01

    The dynamic scalar and tensor polarizabilities of the rare-earth-metal atoms are calculated with time-dependent density functional theory. The frequency-dependent polarizabilities at imaginary frequencies are used to determine the isotropic and orientation-dependent van der Waals coefficients for th

  9. A comparison of density functional theory and coupled cluster methods for the calculation of electric dipole polarizability gradients of methane

    DEFF Research Database (Denmark)

    Paidarová, Ivana; Sauer, Stephan P. A.

    2012-01-01

    We have compared the performance of density functional theory (DFT) using five different exchange-correlation functionals with four coupled cluster theory based wave function methods in the calculation of geometrical derivatives of the polarizability tensor of methane. The polarizability gradient...

  10. Breit-Pauli and direct perturbation theory calculations of relativistic helium polarizability.

    Science.gov (United States)

    Cencek, W; Szalewicz, K; Jeziorski, B

    2001-06-18

    Large Gaussian-type geminal wave function expansions and direct perturbation theory (DPT) of relativistic effects have been applied to calculate the relativistic contribution to the static dipole polarizability of the helium atom. It has been demonstrated that DPT is superior for this purpose to traditional Breit-Pauli calculations. The resulting value of the molar polarizability of 4He is 0.517254(1) cm3 x mol(-1), including a literature estimate of QED effects. As a by-product, a very accurate value of the nonrelativistic helium second hyperpolarizability, gamma = 43.104227(1) atomic units (without the mass-polarization correction), has been obtained.

  11. Pion Polarizability in the NJL model and Possibilities of its Experimental Studies in Coulomb Nuclear Scattering

    CERN Document Server

    Bystritskiy, Yu M; Pervushin, V N; Volkov, M K

    2009-01-01

    The charge pion polarizability is calculated in the Nambu-Jona-Lasinio model, where the quark loops (in the mean field approximation) and the meson loops (in the $1/N_c$ approximation) are taken into account. We show that quark loop contribution dominates, because the meson loops strongly conceal each other. The sigma-pole contribution $(m^2_\\sigma-t)^{-1}$ plays the main role and contains strong t-dependence of the effective pion polarizability at the region $|t|\\geq 4M_\\pi^2$. Possibilities of experimental test of this sigma-pole effect in the reaction of Coulomb Nuclear Scattering are estimated for the COMPASS experiment.

  12. Active Vector Separation Using Induced Charge Electro-osmosis with Polarizable Obstacle Arrays

    Science.gov (United States)

    Sugioka, Hideyuki

    2016-09-01

    Vector separation using obstacle post arrays is promising for various microfluidic applications. Here, we propose a novel active sieve using induced charge electro-osmosis (ICEO). By the multi-physics simulation technique based on the boundary element method combined with a thin electric double-layer approximation, we find that the active sieve having a polarizable post array shows excellent vector separation with dynamic size selectivity owing to the hydrodynamic interactions between the polarizable post array and the target particle. We consider that our separation device is useful for realizing innovative high-throughput biomedical systems with a simple structure.

  13. Dipole spin polarizabilities and gyrations of spin-1 particles in the Duffin-Kemmer-Petiau formalism

    CERN Document Server

    Maksimenko, N V; Kuchin, S M

    2016-01-01

    In this paper relativistic-invariant phenomenological Lagrangians of interaction between spin-1 particles and electromagnetic field were obtained in the Duffin-Kemmer-Petiau formalism on the basis of the covariant model that takes into account both spin polarizabilities and gyrations of the above-mentioned particles. It was shown that in the suggested covariant model with regard to the crossing symmetry, spatial parity and gauge invariance conservation laws, definite spin polarizabilities and gyrations of spin-1 particles contribute to the expansion of Compton scattering amplitude, starting from the corresponding orders on energy of pfotons that is in the agreement with low-energy theorems for that process.

  14. Efficient Wavefield Extrapolation In Anisotropic Media

    KAUST Repository

    Alkhalifah, Tariq

    2014-07-03

    Various examples are provided for wavefield extrapolation in anisotropic media. In one example, among others, a method includes determining an effective isotropic velocity model and extrapolating an equivalent propagation of an anisotropic, poroelastic or viscoelastic wavefield. The effective isotropic velocity model can be based upon a kinematic geometrical representation of an anisotropic, poroelastic or viscoelastic wavefield. Extrapolating the equivalent propagation can use isotopic, acoustic or elastic operators based upon the determined effective isotropic velocity model. In another example, non-transitory computer readable medium stores an application that, when executed by processing circuitry, causes the processing circuitry to determine the effective isotropic velocity model and extrapolate the equivalent propagation of an anisotropic, poroelastic or viscoelastic wavefield. In another example, a system includes processing circuitry and an application configured to cause the system to determine the effective isotropic velocity model and extrapolate the equivalent propagation of an anisotropic, poroelastic or viscoelastic wavefield.

  15. Designing Anisotropic Inflation with Form Fields

    CERN Document Server

    Ito, Asuka

    2015-01-01

    We study inflation with anisotropic hair induced by form fields. In four dimensions, the relevant form fields are gauge (one-form) fields and two-form fields. Assuming the exponential form of potential and gauge kinetic functions, we find new exact power-law solutions endowed with anisotropic hair. We also explore the phase space of anisotropic inflation and find fixed points corresponding to the exact power-law solutions. Moreover, we perform the stability analysis around the fixed points to reveal the structure of the phase space. It turns out that one of the fixed points becomes an attractor and others (if any) are saddle points. In particular, the one corresponding to anisotropic inflation becomes an attractor when it exists. We also argue that various anisotropic inflation models can be designed by choosing coupling constants.

  16. Theory of atomic additivity in molecular hyperpolizabilities

    Science.gov (United States)

    Baird, James K.

    1987-01-01

    Hyperpolarizability is a function of frequency. This is called dispersion. Because of the Kramers-Kronig relations, researchers expect that a material that is dispersing light is also absorbing it. Where there is both dispersion and absorption, the molecular polarizabilities are complex functions of the frequency. This led researchers to consider atomic additivity in both the real and imaginary parts of the ordinary and hyperpolarizabilities. This effort is desirable not only from a theoretical point of view, but also because of the existence of a large body of complex refractive index data, which may be used to test the additivity principle with the complex valued ordinary dipole polarizability.

  17. Biodirected synthesis and nanostructural characterization of anisotropic gold nanoparticles.

    Science.gov (United States)

    Plascencia-Villa, Germán; Torrente, Daniel; Marucho, Marcelo; José-Yacamán, Miguel

    2015-03-24

    Gold nanoparticles with anisotropic structures have tunable absorption properties and diverse bioapplications as image contrast agents, plasmonics, and therapeutic-diagnostic materials. Amino acids with electrostatically charged side chains possess inner affinity for metal ions. Lysine (Lys) efficiently controlled the growing into star-shape nanoparticles with controlled narrow sizes (30-100 nm) and produced in high yields (85-95%). Anisotropic nanostructures showed tunable absorbance from UV to NIR range, with extraordinary colloidal stability (-26 to -42 mV) and surface-enhanced Raman scattering properties. Advanced electron microscopy characterization through ultra-high-resolution SEM, STEM, and HR-TEM confirmed the size, nanostructure, crystalline structure, and chemical composition. Molecular dynamics simulations revealed that Lys interacted preferentially with Au(I) through the -COOH group instead of their positive side chains with a binding free energy (BFE) of 3.4 kcal mol(-1). These highly monodisperse and colloidal stable anisotropic particles prepared with biocompatible compounds may be employed in biomedical applications.

  18. Synthesis, characterization, and directional binding of anisotropic biohybrid microparticles for multiplexed biosensing.

    Science.gov (United States)

    Jung, Chan Woo; Jalani, Ghulam; Ko, Juhui; Choo, Jaebum; Lim, Dong Woo

    2014-01-01

    Anisotropic microarchitectures with different physicochemical properties have been developed as advanced materials for challenging industrial and biomedical applications including switchable displays, multiplexed biosensors and bioassays, spatially-controlled drug delivery systems, and tissue engineering scaffolds. In this study, anisotropic biohybrid microparticles (MPs) spatio-selectively conjugated with two different antibodies (Abs) are first developed for fluorescence-based, multiplexed sensing of biological molecules. Poly(acrylamide-co-acrylic acid) is chemically modified with maleimide- or acetylene groups to introduce different targeting biological moieties into each compartment of anisotropic MPs. Modified polymer solutions containing two different fluorescent dyes are separately used for electrohydrodynamic co-jetting with side-by-side needle geometry. The anisotropic MPs are chemically stabilized by thermal imidization, followed by bioconjugation of two different sets of polyclonal Abs with two individual compartments via maleimide-thiol coupling reaction and Huisgen 1,3-dipolar cycloaddition. Finally, two compartments of the anisotropic biohybrid MPs are spatio-selectively associated with the respective monoclonal Ab-immobilized substrate in the presence of the antigen by sandwich-type immunocomplex formation, resulting in their ordered orientation due to the spatio-specific molecular interaction, as confirmed by confocal laser scanning microscopy. In conclusion, anisotropic biohybrid MPs capable of directional binding have great potential as a new fluorescence-based multiplexing biosensing system.

  19. Static electric dipole polarizabilities of An{sup 5+/6+} and AnO{sub 2}{sup +/2+} (An = U, Np, and Pu) ions

    Energy Technology Data Exchange (ETDEWEB)

    Parmar, Payal, E-mail: payal.parmar@wsu.edu, E-mail: kipeters@wsu.edu, E-mail: auclark@wsu.edu; Peterson, Kirk A., E-mail: payal.parmar@wsu.edu, E-mail: kipeters@wsu.edu, E-mail: auclark@wsu.edu [Department of Chemistry, Washington State University, Pullman, Washington 99164 (United States); Clark, Aurora E., E-mail: payal.parmar@wsu.edu, E-mail: kipeters@wsu.edu, E-mail: auclark@wsu.edu [Department of Chemistry, Washington State University, Pullman, Washington 99164 (United States); Material Science and Engineering Program, Washington State University, Pullman, Washington 99164 (United States)

    2014-12-21

    The parallel components of static electric dipole polarizabilities have been calculated for the lowest lying spin-orbit states of the penta- and hexavalent oxidation states of the actinides (An) U, Np, and Pu, in both their atomic and molecular diyl ion forms (An{sup 5+/6+} and AnO{sub 2}{sup +/2+}) using the numerical finite-field technique within a four-component relativistic framework. The four-component Dirac-Hartree-Fock method formed the reference for MP2 and CCSD(T) calculations, while multireference Fock space coupled-cluster (FSCC), intermediate Hamiltonian Fock space coupled-cluster (IH-FSCC) and Kramers restricted configuration interaction (KRCI) methods were used to incorporate additional electron correlation. It is observed that electron correlation has significant (∼5 a.u.{sup 3}) impact upon the parallel component of the polarizabilities of the diyls. To the best of our knowledge, these quantities have not been previously reported and they can serve as reference values in the determination of various electronic and response properties (for example intermolecular forces, optical properties, etc.) relevant to the nuclear fuel cycle and material science applications. The highest quality numbers for the parallel components (α{sub zz}) of the polarizability for the lowest Ω levels corresponding to the ground electronic states are (in a.u.{sup 3}) 44.15 and 41.17 for UO{sub 2}{sup +} and UO{sub 2}{sup 2+}, respectively, 45.64 and 41.42 for NpO{sub 2}{sup +} and NpO{sub 2}{sup 2+}, respectively, and 47.15 for the PuO{sub 2}{sup +} ion.

  20. Static electric dipole polarizabilities of An5+/6+ and AnO2+/2+ (An = U, Np, and Pu) ions

    Science.gov (United States)

    Parmar, Payal; Peterson, Kirk A.; Clark, Aurora E.

    2014-12-01

    The parallel components of static electric dipole polarizabilities have been calculated for the lowest lying spin-orbit states of the penta- and hexavalent oxidation states of the actinides (An) U, Np, and Pu, in both their atomic and molecular diyl ion forms (An5+/6+ and AnO2+/2+) using the numerical finite-field technique within a four-component relativistic framework. The four-component Dirac-Hartree-Fock method formed the reference for MP2 and CCSD(T) calculations, while multireference Fock space coupled-cluster (FSCC), intermediate Hamiltonian Fock space coupled-cluster (IH-FSCC) and Kramers restricted configuration interaction (KRCI) methods were used to incorporate additional electron correlation. It is observed that electron correlation has significant (˜5 a.u.3) impact upon the parallel component of the polarizabilities of the diyls. To the best of our knowledge, these quantities have not been previously reported and they can serve as reference values in the determination of various electronic and response properties (for example intermolecular forces, optical properties, etc.) relevant to the nuclear fuel cycle and material science applications. The highest quality numbers for the parallel components (αzz) of the polarizability for the lowest Ω levels corresponding to the ground electronic states are (in a.u.3) 44.15 and 41.17 for UO2+ and UO22+, respectively, 45.64 and 41.42 for NpO2+ and NpO22+, respectively, and 47.15 for the PuO2+ ion.

  1. Warm anisotropic inflationary universe model

    Energy Technology Data Exchange (ETDEWEB)

    Sharif, M.; Saleem, Rabia [University of the Punjab, Department of Mathematics, Lahore (Pakistan)

    2014-02-15

    This paper is devoted to the study of warm inflation using vector fields in the background of a locally rotationally symmetric Bianchi type I model of the universe. We formulate the field equations, and slow-roll and perturbation parameters (scalar and tensor power spectra as well as their spectral indices) in the slow-roll approximation. We evaluate all these parameters in terms of the directional Hubble parameter during the intermediate and logamediate inflationary regimes by taking the dissipation factor as a function of the scalar field as well as a constant. In each case, we calculate the observational parameter of interest, i.e., the tensor-scalar ratio in terms of the inflaton. The graphical behavior of these parameters shows that the anisotropic model is also compatible with WMAP7 and the Planck observational data. (orig.)

  2. Warm Anisotropic Inflationary Universe Model

    CERN Document Server

    Sharif, M

    2014-01-01

    This paper is devoted to study the warm inflation using vector fields in the background of locally rotationally symmetric Bianchi type I universe model. We formulate the field equations, slow-roll and perturbation parameters (scalar and tensor power spectra as well as their spectral indices) under slow-roll approximation. We evaluate all these parameters in terms of directional Hubble parameter during intermediate and logamediate inflationary regimes by taking the dissipation factor as a function of scalar field as well as a constant. In each case, we calculate the observational parameter of interest, i.e., tensor-scalar ratio in terms of inflation. The graphical behavior of these parameters shows that the anisotropic model is also compatible with WMAP7 and Planck observational data.

  3. Gravitational Baryogenesis after Anisotropic Inflation

    CERN Document Server

    Fukushima, Mitsuhiro; Maeda, Kei-ichi

    2016-01-01

    The gravitational baryogensis may not generate a sufficient baryon asymmetry in the standard thermal history of the Universe when we take into account the gravitino problem. Hence it has been suggested that anisotropy of the Universe can enhance the generation of the baryon asymmetry through the increase of the time change of the Ricci scalar curvature. We study the gravitational baryogenesis in the presence of anisotropy, which is produced at the end of an anisotropic inflation. Although we confirm that the generated baryon asymmetry is enhanced compared with the original isotropic cosmological model, taking into account the constraint on the anisotropy by the recent CMB observations, we find that it is still difficult to obtain the observed baryon asymmetry only through the gravitational baryogenesis without suffering from the gravitino problem.

  4. Anisotropic inflation from extra dimensions

    CERN Document Server

    Litterio, M; Amendola, L; Dyrek, A; Litterio, Marco; Amendola, Luca; Dyrek, Andrzej

    1995-01-01

    Vacuum multidimensional cosmological models with internal spaces being compact n-dimensional Lie group manifolds are considered. Products of 3-spheres and SU(3) manifold (a novelty in cosmology) are studied. It turns out that the dynamical evolution of the internal space drives an accelerated expansion of the external world (power law inflation). This generic solution (attractor in a phase space) is determined by the Lie group space without any fine tuning or arbitrary inflaton potentials. Matter in the four dimensions appears in the form of a number of scalar fields representing anisotropic scale factors for the internal space. Along the attractor solution the volume of the internal space grows logarithmically in time. This simple and natural model should be completed by mechanisms terminating the inflationary evolution and transforming the geometric scalar fields into ordinary particles.

  5. Spatially anisotropic Heisenberg kagome antiferromagnet

    Science.gov (United States)

    Apel, W.; Yavors'kii, T.; Everts, H.-U.

    2007-04-01

    In the search for spin-1/2 kagome antiferromagnets, the mineral volborthite has recently been the subject of experimental studies (Hiroi et al 2001 J. Phys. Soc. Japan 70 3377; Fukaya et al 2003 Phys. Rev. Lett. 91 207603; Bert et al 2004 J. Phys.: Condens. Matter 16 S829; Bert et al 2005 Phys. Rev. Lett. 95 087203). It has been suggested that the magnetic properties of this material are described by a spin-1/2 Heisenberg model on the kagome lattice with spatially anisotropic exchange couplings. We report on investigations of the {\\mathrm {Sp}}(\\mathcal {N}) symmetric generalization of this model in the large \\mathcal {N} limit. We obtain a detailed description of the dependence of possible ground states on the anisotropy and on the spin length S. A fairly rich phase diagram with a ferrimagnetic phase, incommensurate phases with and without long-range order and a decoupled chain phase emerges.

  6. Gravitational baryogenesis after anisotropic inflation

    Science.gov (United States)

    Fukushima, Mitsuhiro; Mizuno, Shuntaro; Maeda, Kei-ichi

    2016-05-01

    The gravitational baryogensis may not generate a sufficient baryon asymmetry in the standard thermal history of the Universe when we take into account the gravitino problem. Hence, it has been suggested that anisotropy of the Universe can enhance the generation of the baryon asymmetry through the increase of the time change of the Ricci scalar curvature. We study the gravitational baryogenesis in the presence of anisotropy, which is produced at the end of an anisotropic inflation. Although we confirm that the generated baryon asymmetry is enhanced compared with the original isotropic cosmological model, taking into account the constraint on the anisotropy by the recent CMB observations, we find that it is still difficult to obtain the observed baryon asymmetry only through the gravitational baryogenesis without suffering from the gravitino problem.

  7. Anisotropic grid adaptation in LES

    Science.gov (United States)

    Toosi, Siavash; Larsson, Johan

    2016-11-01

    The modeling errors depend directly on the grid (or filter) spacing in turbulence-resolving simulations (LES, DNS, DES, etc), and are typically at least as significant as the numerical errors. This makes adaptive grid-refinement complicated, since it prevents the estimation of the local error sources through numerical analysis. The present work attempts to address this difficulty with a physics-based error-source indicator that accounts for the anisotropy in the smallest resolved scales, which can thus be used to drive an anisotropic grid-adaptation process. The proposed error indicator is assessed on a sequence of problems, including turbulent channel flow and flows in more complex geometries. The formulation is geometrically general and applicable to complex geometries.

  8. I-Love-Q Anisotropically

    CERN Document Server

    Yagi, Kent

    2015-01-01

    Certain physical quantities that characterize neutron stars and quark stars (e.g. their mass, spin angular momentum and quadrupole moment) are interrelated in a way that is approximately insensitive to their internal structure. Such approximately universal relations are useful to break degeneracies in data analysis for future radio, X-ray and gravitational wave observations. Although the pressure inside compact stars is most likely nearly isotropic, certain scenarios have been put forth that suggest otherwise, for example due to phase transitions. We here investigate whether pressure anisotropy affects the approximate universal relations and whether it prevents their use in future observations. We achieve this by numerically constructing slowly-rotating and tidally-deformed, anisotropic, compact stars in General Relativity to third order in spin. We find that anisotropy affects the universal relations only weakly; the relations become less universal by a factor of 1.5-3 relative to the isotropic case, but rem...

  9. Anisotropic microstructure near the sun

    Science.gov (United States)

    Coles, W. A.; Grall, R. R.; Spangler, S. R.; Sakurai, T.; Harmon, J. K.

    1996-07-01

    Radio scattering observations provide a means of measuring a two-dimensional projection of the three-dimensional spatial spectrum of electron density, i.e., in the plane perpendicular to the line of sight. Earlier observations have shown that the microstructure at scales of the order of 10 km becomes highly field-aligned inside of 10 Rsolar [Armstrong et al., 1990]. Earlier work has also shown that density fluctuations at scales larger than 1000 km have a Kolmogorov spectrum, whereas the smaller scale structure has a flatter spectrum and is considerably enhanced above the Kolmogorov ``background'' [Coles et al., 1991]. Here we present new observations made during 1990 and 1992. These confirm the earlier work, which was restricted to one source on a few days, but they suggest that the anisotropy changes abruptly near 6 Rsolar which was not clear in the earlier data. The axial ratio measurements are shown on Figure 1 below. The new observations were made with a more uniform sampling of the spatial plane. They show that contours of constant correlation are elliptical. This is apparently inconsistent with the spatial correlation of the ISEE-3 magnetic field which shows a ``Maltese Cross'' shape [Matthaeus et al., 1990]. However this inconsistency may be only apparent: the magnetic field and density correlations need not have the same shape; the scale of the magnetic field correlations is at least 4 orders of magnitude larger; they are much further from the sun; and they are point measurements whereas ours are path-integrated. We also made two simultaneous measurements, at 10 Rsolar, of the anisotropy on scales of 200 to 4000 km. Significant anisotropy was seen on the smaller scales, but the larger scale structure was essentially isotropic. This suggests that the process responsible for the anisotropic microstructure is independent of the larger scale isotropic turbulence. It is then tempting to speculate that the damping of this anisotropic process inside of 6 Rsolar

  10. More light on the 2ν{sub 5} Raman overtone of SF{sub 6}: Can a weak anisotropic spectrum be due to a strong transition anisotropy?

    Energy Technology Data Exchange (ETDEWEB)

    Kremer, D.; Rachet, F.; Chrysos, M., E-mail: michel.chrysos@univ-angers.fr [LUNAM Université, Université d’Angers, CNRS UMR 6200, Laboratoire MOLTECH-Anjou, 2 Bd Lavoisier, 49045 Angers (France)

    2014-01-21

    Long known as a fully polarized band with a near vanishing depolarization ratio [η{sub s} = 0.05, W. Holzer and R. Ouillon, Chem. Phys. Lett. 24, 589 (1974)], the 2ν{sub 5} Raman overtone of SF{sub 6} has so far been considered as of having a prohibitively weak anisotropic spectrum [D. P. Shelton and L. Ulivi, J. Chem. Phys. 89, 149 (1988)]. Here, we report the first anisotropic spectrum of this overtone, at room temperature and for 13 gas densities ranging between 2 and 27 amagat. This spectrum is 10 times broader and 50 times weaker than the isotropic counterpart of the overtone [D. Kremer, F. Rachet, and M. Chrysos, J. Chem. Phys. 138, 174308 (2013)] and its profile much more sensitive to pressure effects than the profile of the isotropic spectrum. From our measurements an accurate value for the anisotropy matrix-element |〈000020|Δα|000000〉| was derived and this value was found to be comparable to that of the mean-polarizability ((000020), α{sup ¯} (000000)). Among other conclusions our study offers compelling evidence that, in Raman spectroscopy, highly polarized bands or tiny depolarization ratios are not necessarily incompatible with large polarizability anisotropy transition matrix-elements. Our findings and the way to analyze them suggest that new strategies should be developed on the basis of the complementarity inherent in independent incoherent Raman experiments that run with two different incident-beam polarizations, and on concerted efforts to ab initio calculate accurate data for first and second polarizability derivatives. Values for these derivatives are still rarities in the literature of SF{sub 6}.

  11. The static electric polarizability of a particle bound by a finite potential well

    CERN Document Server

    Maize, M A

    2010-01-01

    In this paper we derive an expression for the static electric polarizability of a particle bound by a finite potential well without the explicit use of the continuum states in our calculations. This will be accomplished by employing the elegant Dalgarno-Lewis perturbative technique.

  12. New phases in an extended Hubbard model explicitly including atomic polarizabilities

    NARCIS (Netherlands)

    Brink, van de J.; Meinders, M.B.J.; Lorenzana, J.; Eder, R.; Sawatzky, G.A.

    1996-01-01

    We consider the influence of a nearest-neighbor Coulomb interaction in an extended Hubbard model and introduce a new interaction term which simulates atomic polarizabilities. This has the effect of screening the on-site Coulomb interaction for charged excitations, unlike a neighbor Coulomb interacti

  13. Dynamical polarizability of graphene irradiated by circularly polarized ac electric fields

    DEFF Research Database (Denmark)

    Busl, Maria; Platero, Gloria; Jauho, Antti-Pekka

    2012-01-01

    We examine the low-energy physics of graphene in the presence of a circularly polarized electric field in the terahertz regime. Specifically, we derive a general expression for the dynamical polarizability of graphene irradiated by an ac electric field. Several approximations are developed that a...

  14. Calculation of dipole polarizability derivatives of adamantane and their use in electron scattering computations

    DEFF Research Database (Denmark)

    Sauer, Stephan P. A.; Paidarová, Ivana; Čársky, Petr

    2016-01-01

    In this paper we present calculations of the static polarizability and its derivatives for the adamantane molecule carried out at the density functional theory level using the B3LYP exchange correlation functional and Sadlej’s polarized valence triple zeta basis set. It is shown that the polariza...

  15. Electron Correlation Effects on the Longitudinal Polarizabilities and Second Hyperpolarizabilities of Polyenes: A Finite Field Study

    Directory of Open Access Journals (Sweden)

    Qingxu Li

    2014-01-01

    perturbation theory and coupled cluster with singles and doubles method. Calculations with density functional theory are also made to compare with wave-function based methods. Our study shows that electron correlation reduces linear longitudinal polarizability and enhances longitudinal second hyperpolarizability for short polyenes, but the effects decrease as the chain increases; choosing appropriate basis sets is important when quantitative results are required.

  16. The Dynamic Electric Polarizability of a Particle Bound by a Double Delta Potential

    Science.gov (United States)

    Maize, M. A.; Smetanka, J. J.

    2008-01-01

    In this paper we derive an expression for the dynamic electric polarizability of a particle bound by a double delta potential for frequencies below and above the absolute value of the particle's ground state energy. The derived expression will be used to study some of the fundamental features of the system and its representation of real systems.…

  17. A polarizable embedding DFT study of one-photon absorption in fluorescent proteins

    DEFF Research Database (Denmark)

    Beerepoot, Maarten; Steindal, Arnfinn H.; Kongsted, Jacob;

    2013-01-01

    A theoretical study of the one-photon absorption of five fluorescent proteins (FPs) is presented. The absorption properties are calculated using a polarizable embedding approach combined with density functional theory (PE-DFT) on the wild-type green fluorescent protein (wtGFP) and several of its...

  18. Hadronic deuteron polarizability contribution to the Lamb shift in muonic deuterium

    Science.gov (United States)

    Eskin, A. V.; Faustov, R. N.; Martynenko, A. P.; Martynenko, F. A.

    2016-06-01

    Hadronic deuteron polarizability correction to the Lamb shift of muonic deuterium is calculated on the basis of unitary isobar model and modern experimental data on the structure functions of deep inelastic lepton-deuteron scattering and their parametrizations in the resonance and nonresonance regions.

  19. Hadronic deuteron polarizability contribution to the Lamb shift in muonic deuterium

    CERN Document Server

    Eskin, A V; Martynenko, A P; Martynenko, F A

    2015-01-01

    Hadronic deuteron polarizability correction to the Lamb shift of muonic deuterium is calculated on the basis of unitary isobar model and modern experimental data on the structure functions of deep inelastic lepton-deuteron scattering and their parameterizations in the resonance and nonresonance regions.

  20. Longitudinal polarizability and enhancement factor of a tapered optical gold nanoantenna

    Science.gov (United States)

    Gazizov, A. R.; Kharintsev, S. S.; Salakhov, M. Kh

    2016-05-01

    This work focuses on the mechanism of electric field enhancement near a tapered optical antenna and the calculation of a complex field enhancement factor as a function of tip material, its curvature radius and cone angle. In this paper, an analytical model of longitudinal polarizability, taking into account retardation and dynamic polarization effects, is developed for evaluating the field enhancement factor.

  1. Relaxation Time of the Particle Beam with an Anisotropic Velocity Distribution

    Directory of Open Access Journals (Sweden)

    V.P. Vechirka

    2012-11-01

    Full Text Available The computer experiment for study of the relaxation time of the beam particles with an anisotropic velocity distribution is performed by the molecular dynamics. Obtained results agree with the characteristic times of thermal relaxation in plasma for the electronic coolers in modern storage rings.

  2. On the theory of electric double layer with explicit account of a polarizable co-solvent

    Science.gov (United States)

    Budkov, Yu. A.; Kolesnikov, A. L.; Kiselev, M. G.

    2016-05-01

    We present a continuation of our theoretical research into the influence of co-solvent polarizability on a differential capacitance of the electric double layer. We formulate a modified Poisson-Boltzmann theory, using the formalism of density functional approach on the level of local density approximation taking into account the electrostatic interactions of ions and co-solvent molecules as well as their excluded volume. We derive the modified Poisson-Boltzmann equation, considering the three-component symmetric lattice gas model as a reference system and minimizing the grand thermodynamic potential with respect to the electrostatic potential. We apply present modified Poisson-Boltzmann equation to the electric double layer theory, showing that accounting for the excluded volume of co-solvent molecules and ions slightly changes the main result of our previous simplified theory. Namely, in the case of small co-solvent polarizability with its increase under the enough small surface potentials of electrode, the differential capacitance undergoes the significant growth. Oppositely, when the surface potential exceeds some threshold value (which is slightly smaller than the saturation potential), the increase in the co-solvent polarizability results in a differential capacitance decrease. However, when the co-solvent polarizability exceeds some threshold value, its increase generates a considerable enhancement of the differential capacitance in a wide range of surface potentials. We demonstrate that two qualitatively different behaviors of the differential capacitance are related to the depletion and adsorption of co-solvent molecules at the charged electrode. We show that an additive of the strongly polarizable co-solvent to an electrolyte solution can shift significantly the saturation potential in two qualitatively different manners. Namely, a small additive of strongly polarizable co-solvent results in a shift of saturation potential to higher surface potentials. On

  3. On the theory of electric double layer with explicit account of a polarizable co-solvent.

    Science.gov (United States)

    Budkov, Yu A; Kolesnikov, A L; Kiselev, M G

    2016-05-14

    We present a continuation of our theoretical research into the influence of co-solvent polarizability on a differential capacitance of the electric double layer. We formulate a modified Poisson-Boltzmann theory, using the formalism of density functional approach on the level of local density approximation taking into account the electrostatic interactions of ions and co-solvent molecules as well as their excluded volume. We derive the modified Poisson-Boltzmann equation, considering the three-component symmetric lattice gas model as a reference system and minimizing the grand thermodynamic potential with respect to the electrostatic potential. We apply present modified Poisson-Boltzmann equation to the electric double layer theory, showing that accounting for the excluded volume of co-solvent molecules and ions slightly changes the main result of our previous simplified theory. Namely, in the case of small co-solvent polarizability with its increase under the enough small surface potentials of electrode, the differential capacitance undergoes the significant growth. Oppositely, when the surface potential exceeds some threshold value (which is slightly smaller than the saturation potential), the increase in the co-solvent polarizability results in a differential capacitance decrease. However, when the co-solvent polarizability exceeds some threshold value, its increase generates a considerable enhancement of the differential capacitance in a wide range of surface potentials. We demonstrate that two qualitatively different behaviors of the differential capacitance are related to the depletion and adsorption of co-solvent molecules at the charged electrode. We show that an additive of the strongly polarizable co-solvent to an electrolyte solution can shift significantly the saturation potential in two qualitatively different manners. Namely, a small additive of strongly polarizable co-solvent results in a shift of saturation potential to higher surface potentials. On

  4. Shaped beam scattering by an anisotropic particle

    Science.gov (United States)

    Chen, Zhenzhen; Zhang, Huayong; Huang, Zhixiang; Wu, Xianliang

    2017-03-01

    An exact semi-analytical solution to the electromagnetic scattering from an optically anisotropic particle illuminated by an arbitrarily shaped beam is proposed. The scattered fields and fields within the anisotropic particle are expanded in terms of spherical vector wave functions. The unknown expansion coefficients are determined by using the boundary conditions and the method of moments scheme. For incidence of a Gaussian beam, zero-order Bessel beam and Hertzian electric dipole radiation, numerical results of the normalized differential scattering cross section are given to a uniaxial, gyrotropic anisotropic spheroid and circular cylinder of finite length. The scattering properties are analyzed concisely.

  5. Research on anisotropic parameters by synthetic seismogram

    Institute of Scientific and Technical Information of China (English)

    FAN Xiao-ping; LI Qing-he; YANG Cong-jie

    2005-01-01

    ased on the extensive-dilatancy anisotropy theory, the method of synthetic seismogram is used to estimate the anisotropic parameters. The advantages of the method lie in that it avoids the singularity resolution and saves calculation time of computer by using the eigenvalue and eigenvector analytical expressions of Christoffel equation, at the same time, the result is tested by coherence function. The test result reveals there exists a fine linear relation between original records and synthetic records, indicating the anisotropic parameters estimated by synthetic seismogram can reflect and describe the anisotropic characteristics of the given region medium.

  6. Finite-volume scheme for anisotropic diffusion

    Energy Technology Data Exchange (ETDEWEB)

    Es, Bram van, E-mail: bramiozo@gmail.com [Centrum Wiskunde & Informatica, P.O. Box 94079, 1090GB Amsterdam (Netherlands); FOM Institute DIFFER, Dutch Institute for Fundamental Energy Research, The Netherlands" 1 (Netherlands); Koren, Barry [Eindhoven University of Technology (Netherlands); Blank, Hugo J. de [FOM Institute DIFFER, Dutch Institute for Fundamental Energy Research, The Netherlands" 1 (Netherlands)

    2016-02-01

    In this paper, we apply a special finite-volume scheme, limited to smooth temperature distributions and Cartesian grids, to test the importance of connectivity of the finite volumes. The area of application is nuclear fusion plasma with field line aligned temperature gradients and extreme anisotropy. We apply the scheme to the anisotropic heat-conduction equation, and compare its results with those of existing finite-volume schemes for anisotropic diffusion. Also, we introduce a general model adaptation of the steady diffusion equation for extremely anisotropic diffusion problems with closed field lines.

  7. A new algorithm for anisotropic solutions

    Indian Academy of Sciences (India)

    M Chaisi; S D Maharaj

    2006-02-01

    We establish a new algorithm that generates a new solution to the Einstein field equations, with an anisotropic matter distribution, from a seed isotropic solution. The new solution is expressed in terms of integrals of an isotropic gravitational potential; and the integration can be completed exactly for particular isotropic seed metrics. A good feature of our approach is that the anisotropic solutions necessarily have an isotropic limit. We find two examples of anisotropic solutions which generalise the isothermal sphere and the Schwarzschild interior sphere. Both examples are expressed in closed form involving elementary functions only.

  8. Anisotropic inflation in Gauss-Bonnet gravity

    Energy Technology Data Exchange (ETDEWEB)

    Lahiri, Sayantani [ZARM, University of Bremen,Am Falltrum, 28359 Bremen (Germany)

    2016-09-19

    We study anisotropic inflation with Gauss-Bonnet correction in presence of a massless vector field. In this scenario, exact anisotropic power-law inflation is realized when the inflaton potential, gauge coupling function and the Gauss-Bonnet coupling are exponential functions. We show that anisotropy becomes proportional to two slow-roll parameters of the theory and hence gets enhanced in presence of quadratic curvature corrections. The stability analysis reveals that anisotropic power-law solutions remain stable over a substantially large parameter region.

  9. Imprints of Anisotropic Inflation on the CMB

    CERN Document Server

    Watanabe, Masa-aki; Soda, Jiro

    2010-01-01

    We study the imprints of anisotropic inflation on the CMB temperature fluctuations and polarizations. The statistical anisotropy stems not only from the direction dependence of curvature and tensor perturbations, but also from the cross correlation between curvature and tensor perturbations, and the linear polarization of tensor perturbations. We show that off-diagonal $TB$ and $EB$ spectrum as well as on- and off-diagonal $TT, EE, BB, TE$ spectrum are induced from anisotropic inflation. We emphasize that the off-diagonal spectrum induced by the cross correlation could be a characteristic signature of anisotropic inflation.

  10. Electron-correlation effects on the static longitudinal polarizability of polymeric chains. II. Bond-length-alternation effects

    Science.gov (United States)

    Champagne, Benoît; Mosley, David H.; Vračko, Marjan; André, Jean-Marie

    1995-08-01

    Ab initio calculations of the static longitudinal polarizability of different molecular hydrogen model chains have been carried out at different levels of approximation to investigate the effects of including electron correlation as well as the variation of these effects as a function of the bond-length alternation of the systems. First, the coupled and uncoupled Hartree-Fock schemes have been employed. To assess the electron-correlation effects, the size-consistent Mo/ller-Plesset treatments limited to second (MP2), third (MP3), and fourth (MP4) order in electron-electron interactions, as well as the coupled-cluster techniques including all double substitutions (CCD), all single and double substitutions (CCSD), and all single and double substitutions with a perturbational estimate of the connected triple excitations [CCSD(T)] have been used. Within the MP4 treatment, a decomposition of the electron-correlation corrections according to the different classes of substitutions and different order highlights the relatively greater importance of the double substitutions at second and third orders. The main findings are that (i) the coupled Hartree-Fock (CHF) technique overestimates the asymptotic static longitudinal polarizability per unit cell for the three types of H2 chains under investigation; (ii) larger basis sets have to be employed when including electron correlation effects, otherwise, the correction is overestimated; (iii) these basis-set effects on the electron-correlation correction are enhanced in the case of the less alternating chains; (iv) using a sufficiently large atomic basis set, at the Mo/ller-Plesset or CCSD(T) levels, the more conjugated the chains, the less the relative magnitude of the electron-correlation correction to the CHF value, whereas using the CCD and CCSD techniques, these relative electron-correlation corrections slightly increase in the case of the less alternating molecular hydrogen chains; and (v) the more conjugated the systems

  11. Spatial interpolation approach based on IDW with anisotropic spatial structures

    Science.gov (United States)

    Li, Jia; Duan, Ping; Sheng, Yehua; Lv, Haiyang

    2015-12-01

    In many interpolation methods, with its simple interpolation principle, Inverse distance weighted (IDW) interpolation is one of the most common interpolation method. There are anisotropic spatial structures with actual geographical spatial phenomenon. When the IDW interpolation is used, anisotropic spatial structures should be considered. Geostatistical theory has a characteristics of exploring anisotropic spatial structures. In this paper, spatial interpolation approach based on IDW with anisotropic spatial structures is proposed. The DEM data is tested in this paper to prove reliability of the IDW interpolation considering anisotropic spatial structures. Experimental results show that IDW interpolation considering anisotropic spatial structures can improve interpolation precision when sampling data has anisotropic spatial structures feature.

  12. Anisotropic rectangular metric for polygonal surface remeshing

    KAUST Repository

    Pellenard, Bertrand

    2013-06-18

    We propose a new method for anisotropic polygonal surface remeshing. Our algorithm takes as input a surface triangle mesh. An anisotropic rectangular metric, defined at each triangle facet of the input mesh, is derived from both a user-specified normal-based tolerance error and the requirement to favor rectangle-shaped polygons. Our algorithm uses a greedy optimization procedure that adds, deletes and relocates generators so as to match two criteria related to partitioning and conformity.

  13. Overview of anisotropic flow measurements from ALICE

    Directory of Open Access Journals (Sweden)

    Zhou You

    2016-01-01

    Full Text Available Anisotropic flow is an important observable to study the properties of the hot and dense matter, the Quark Gluon Plasma (QGP, created in heavy-ion collisions. Measurements of anisotropic flow for inclusive and identified charged hadrons are reported in Pb–Pb, p–Pb and pp collisions with the ALICE detector. The comparison of experimental measurements to various theoretical calculations are also presented in these proceedings.

  14. Inflation in anisotropic scalar-tensor theories

    Energy Technology Data Exchange (ETDEWEB)

    Pimentel, L.O.; Stein-Schabes, J.

    1989-01-05

    The existence of an inflationary phase in anisotropic scalar-tensor theories is investigated by means of a conformal transformation that allows us to rewrite these theories as gravity minimally coupled to a scalar field with a non-trivial potential. We then use the explicit form of the potential and the no hair theorem to conclude that there is an inflationary phase in all open or flat anisotropic spacetimes in these theories. Several examples are constructed where the effect becomes manifest.

  15. Inflation in anisotropic scalar-tensor theories

    Science.gov (United States)

    Pimentel, Luis O.; Stein-Schabes, Jaime

    1988-01-01

    The existence of an inflationary phase in anisotropic Scalar-Tensor Theories is investigated by means of a conformal transformation that allows us to rewrite these theories as gravity minimally coupled to a scalar field with a nontrivial potential. The explicit form of the potential is then used and the No Hair Theorem concludes that there is an inflationary phase in all open or flat anisotropic spacetimes in these theories. Several examples are constructed where the effect becomes manifest.

  16. Effective oscillator strength distributions of spherically symmetric atoms for calculating polarizabilities and long-range atom–atom interactions

    Energy Technology Data Exchange (ETDEWEB)

    Jiang, Jun, E-mail: phyjiang@yeah.net [Key Laboratory of Atomic and Molecular Physics and Functional Materials of Gansu Province, College of Physics and Electronic Engineering, Northwest Normal University, Lanzhou 730070 (China); School of Engineering, Charles Darwin University, Darwin, Northern Territory, 0909 (Australia); Mitroy, J. [School of Engineering, Charles Darwin University, Darwin, Northern Territory, 0909 (Australia); Cheng, Yongjun, E-mail: cyj83mail@gmail.com [School of Engineering, Charles Darwin University, Darwin, Northern Territory, 0909 (Australia); Academy of Fundamental and Interdisciplinary Science, Harbin Institute of Technology, Harbin 150080 (China); Bromley, M.W.J., E-mail: brom@physics.uq.edu.au [School of Mathematics and Physics, The University of Queensland, Brisbane, Queensland 4075 (Australia)

    2015-01-15

    Effective oscillator strength distributions are systematically generated and tabulated for the alkali atoms, the alkaline-earth atoms, the alkaline-earth ions, the rare gases and some miscellaneous atoms. These effective distributions are used to compute the dipole, quadrupole and octupole static polarizabilities, and are then applied to the calculation of the dynamic polarizabilities at imaginary frequencies. These polarizabilities can be used to determine the long-range C{sub 6}, C{sub 8} and C{sub 10} atom–atom interactions for the dimers formed from any of these atoms and ions, and we present tables covering all of these combinations.

  17. Refractivity and polarizability of mixtures of L-histidine-metformin hydrochloride-water at 30°C

    Science.gov (United States)

    Deosarkar, S. D.; Pawde, S. S.; Kalyankar, T. M.

    2016-12-01

    The molar refractivity and polarizability of mixtures of L-histidine (0.01-0.11 mol L-1)-metformin hydrochloride (0.03, 0.05, 0.07 mol L-1)-water were calculated from density and refractive index data at 30°C. Enhancement in the polarizability has been observed with increase in L-histidine concentration as well as metformin hydrochloride content in the solution. The molar refractivity and polarizability of solutions increased appreciably after 0.09 mol L-1 L-histidine in each aqueous solution.

  18. Radar velocity tomography in anisotropic media

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Jung Ho; Cho, Seong Jun; Yi Myeong Jong; Chung, Seung Hwan [Korea Institute of Geology Mining and Materials, Taejon (Korea, Republic of)

    1996-12-01

    Radar tomography inversion method was developed in the elliptic anisotropic environment with the parametrization of maximum, minimum velocity, and the direction of symmetry axis. Nonlinear least-square method with smoothness constraint was adopted as inversion scheme. Newly developed algorithm was successfully tested with the 2-D numerical cross-borehole data in isotropic environment. Seismic data from physical modelling in partially anisotropic environment was also inverted and compared with the reconstruction technique assuming isotropic media. We could confirm the effectiveness of our algorithm, even though the tested data were generated from isotropic or partially anisotropic media. Cross-hole radar field data in limestone area in Korea was analyzed that the limestone bedrock is systematically anisotropic in the sense of radar application. The data set was inverted with the new anisotropy algorithm. The anisotropic effect in the data was corrected and also inverted for the comparison through the algorithm with isotropic assumption. Applying two different algorithm and comparing the various images, the tomographic image of maximum velocity from anisotropic inversion could give the most excellent way to visualize underground. An addition to the high resolution image, we could grasp some information on the material type from the feature of maximum velocity distribution the degree of anisotropy which can be inferred from the ratio of maximum and minimum velocity. The newly developed algorithm will be expected to provide a good way to image underground, especially in sedimentary or metamorphosed bedrock. (author). 9 refs., 21 figs.

  19. Progress in Anisotropic Plasma Physics

    CERN Document Server

    Romatschke, P; Romatschke, Paul; Strickland, Michael

    2004-01-01

    In 1959 Weibel demonstrated that when a QED plasma has a temperature anisotropy there exist unstable transverse magnetic excitations which grow exponentially fast. In this paper we will review how to determine the growth rates for these unstable modes in the weak-coupling and ultrarelativistic limits in which the collective behavior is describable in terms are so-called "hard-loops". We will show that in this limit QCD is subject to instabilities which are analogous to the Weibel instability in QED. The presence of such instabilities dominates the early time evolution of a highly anisotropic plasma; however, at longer times it is expected that these instabilities will saturate (condense). I will discuss how the presence of non-linear interactions between the gluons complicates the determination of the saturated state. In order to discuss this I present the generalization of the Braaten-Pisarski isotropic hard-thermal-loop effective action to a system with a temperature anisotropy in the parton distribution fu...

  20. Spin precession in anisotropic media

    Science.gov (United States)

    Raes, B.; Cummings, A. W.; Bonell, F.; Costache, M. V.; Sierra, J. F.; Roche, S.; Valenzuela, S. O.

    2017-02-01

    We generalize the diffusive model for spin injection and detection in nonlocal spin structures to account for spin precession under an applied magnetic field in an anisotropic medium, for which the spin lifetime is not unique and depends on the spin orientation. We demonstrate that the spin precession (Hanle) line shape is strongly dependent on the degree of anisotropy and on the orientation of the magnetic field. In particular, we show that the anisotropy of the spin lifetime can be extracted from the measured spin signal, after dephasing in an oblique magnetic field, by using an analytical formula with a single fitting parameter. Alternatively, after identifying the fingerprints associated with the anisotropy, we propose a simple scaling of the Hanle line shapes at specific magnetic field orientations that results in a universal curve only in the isotropic case. The deviation from the universal curve can be used as a complementary means of quantifying the anisotropy by direct comparison with the solution of our generalized model. Finally, we applied our model to graphene devices and find that the spin relaxation for graphene on silicon oxide is isotropic within our experimental resolution.

  1. POSSIM: Parameterizing Complete Second-Order Polarizable Force Field for Proteins.

    Science.gov (United States)

    Li, Xinbi; Ponomarev, Sergei Y; Sigalovsky, Daniel L; Cvitkovic, John P; Kaminski, George A

    2014-11-11

    Previously, we reported development of a fast polarizable force field and software named POSSIM (POlarizable Simulations with Second order Interaction Model). The second-order approximation permits the speed up of the polarizable component of the calculations by ca. an order of magnitude. We have now expanded the POSSIM framework to include a complete polarizable force field for proteins. Most of the parameter fitting was done to high-level quantum mechanical data. Conformational geometries and energies for dipeptides have been reproduced within average errors of ca. 0.5 kcal/mol for energies of the conformers (for the electrostatically neutral residues) and 9.7° for key dihedral angles. We have also validated this force field by running Monte Carlo simulations of collagen-like proteins in water. The resulting geometries were within 0.94 Å root-mean-square deviation (RMSD) from the experimental data. We have performed additional validation by studying conformational properties of three oligopeptides relevant in the context of N-glycoprotein secondary structure. These systems have been previously studied with combined experimental and computational methods, and both POSSIM and benchmark OPLS-AA simulations that we carried out produced geometries within ca. 0.9 Å RMSD of the literature structures. Thus, the performance of POSSIM in reproducing the structures is comparable with that of the widely used OPLS-AA force field. Furthermore, our fitting of the force field parameters for peptides and proteins has been streamlined compared with the previous generation of the complete polarizable force field and relied more on transferability of parameters for nonbonded interactions (including the electrostatic component). The resulting deviations from the quantum mechanical data are similar to those achieved with the previous generation; thus, the technique is robust, and the parameters are transferable. At the same time, the number of parameters used in this work was

  2. Anisotropic electron-beam damage and the collapse of carbon nanotubes

    Energy Technology Data Exchange (ETDEWEB)

    Crespi, V.H.; Chopra, N.G.; Cohen, M.L.; Zettl, A.; Louie, S.G. [Department of Physics, University of California at Berkeley, Berkeley, California 94720 (United States)]|[Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States)

    1996-08-01

    Irradiation of multiwalled carbon nanotubes with the 800-keV electron beam of a transmission electron microscope induces anisotropic collapse of the nanotube. Tight-binding molecular-dynamics simulations of tube response following momentum transfer from large-angle electron-nuclear collisions reveal a strongly anisotropic threshold for atomic displacement. The theoretical displacement threshold for an impulse perpendicular to the local tangent plane of a single-walled tube is roughly half the damage threshold for impulses within the tangent plane. The electron beam preferentially damages the front and back of the nanotube, producing the observed anisotropic collapse perpendicular to the direction of the beam. The attraction of opposite faces of the inner wall then accelerates the collapse. {copyright} {ital 1996 The American Physical Society.}

  3. Development of a Polarizable Force Field For Proteins via Ab Initio Quantum Chemistry: First Generation Model and Gas Phase Tests

    Science.gov (United States)

    KAMINSKI, GEORGE A.; STERN, HARRY A.; BERNE, B. J.; FRIESNER, RICHARD A.; CAO, YIXIANG X.; MURPHY, ROBERT B.; ZHOU, RUHONG; HALGREN, THOMAS A.

    2014-01-01

    We present results of developing a methodology suitable for producing molecular mechanics force fields with explicit treatment of electrostatic polarization for proteins and other molecular system of biological interest. The technique allows simulation of realistic-size systems. Employing high-level ab initio data as a target for fitting allows us to avoid the problem of the lack of detailed experimental data. Using the fast and reliable quantum mechanical methods supplies robust fitting data for the resulting parameter sets. As a result, gas-phase many-body effects for dipeptides are captured within the average RMSD of 0.22 kcal/mol from their ab initio values, and conformational energies for the di- and tetrapeptides are reproduced within the average RMSD of 0.43 kcal/mol from their quantum mechanical counterparts. The latter is achieved in part because of application of a novel torsional fitting technique recently developed in our group, which has already been used to greatly improve accuracy of the peptide conformational equilibrium prediction with the OPLS-AA force field.1 Finally, we have employed the newly developed first-generation model in computing gas-phase conformations of real proteins, as well as in molecular dynamics studies of the systems. The results show that, although the overall accuracy is no better than what can be achieved with a fixed-charges model, the methodology produces robust results, permits reasonably low computational cost, and avoids other computational problems typical for polarizable force fields. It can be considered as a solid basis for building a more accurate and complete second-generation model. PMID:12395421

  4. The Estimation of the Oxide Ion Polarizability for B2O3-Li2O-Mo Glass System

    Directory of Open Access Journals (Sweden)

    El-Sayed Moustafa

    2012-01-01

    Full Text Available Problem statement: Recently Optical electro negativity of many binary oxide glasses has been evaluated on the basis of two different parameters, the linear refractive index and the energy gap, which have demonstrated remarkable correlation. Approach: In the present study, an improvement method to estimate the oxide ion polarizability through the average optical electro negativity for the lithium borate metal (Mo glass system has been proposed. The electronic oxide polarizability of our prepared ternary oxide glasses have been estimated on the basis of the average optical electro negativity. Results: On the other side the value of the oxide ion polarizability has been determined using the equation of Dimitrov based on the measured linear refractive index. Conclusion: The estimated values are in good agreement with the available experimental data. The present research is another trend of the oxide ion polarizability determination for ternary glasses.

  5. GROMOS polarizable charge-on-spring models for liquid urea: COS/U and COS/U2

    Energy Technology Data Exchange (ETDEWEB)

    Lin, Zhixiong; Bachmann, Stephan J.; Gunsteren, Wilfred F. van, E-mail: wfvgn@igc.phys.chem.ethz.ch [Laboratory of Physical Chemistry, Swiss Federal Institute of Technology, ETH, 8093 Zürich (Switzerland)

    2015-03-07

    Two one-site polarizable urea models, COS/U and COS/U2, based on the charge-on-spring model are proposed. The models are parametrized against thermodynamic properties of urea-water mixtures in combination with the polarizable COS/G2 and COS/D2 models for liquid water, respectively, and have the same functional form of the inter-atomic interaction function and are based on the same parameter calibration procedure and type of experimental data as used to develop the GROMOS biomolecular force field. Thermodynamic, dielectric, and dynamic properties of urea-water mixtures simulated using the polarizable models are closer to experimental data than using the non-polarizable models. The COS/U and COS/U2 models may be used in biomolecular simulations of protein denaturation.

  6. Static and dynamic electronic (hyper)polarizabilities of dimethylnaphthalene isomers: characterization of spatial contributions by density analysis.

    Science.gov (United States)

    Alparone, Andrea

    2013-01-01

    Static and frequency-dependent electronic (hyper)polarizabilities of the dimethylnaphthalene (DMN) isomers were computed in vacuum using the Coulomb-attenuating Density Functional Theory method. The nonlinear optical Second Harmonic Generation (SHG) and Electro-Optical Pockels Effect (EOPE) were investigated at the characteristic Nd:YAG laser wavelength of 1064 nm. The response electric properties especially the longitudinal polarizability, polarizability anisotropy, and first-order hyperpolarizability are significantly affected by the position of the methyl groups. The SHG and EOPE techniques can be potentially useful to discriminate the α,α-DMN isomers (2,6-DMN analysis calculations. The predicted polarizabilities exhibit good linear relationships with the experimental first-order biomass-normalized rate coefficient, a physicochemical property connected to the rates of biodegradation processes of polycyclic aromatic hydrocarbons.

  7. Optical trapping of ultracold dysprosium atoms: transition probabilities, dynamic dipole polarizabilities and van der Waals $C_6$ coefficients

    CERN Document Server

    Li, Hui; Dulieu, Olivier; Nascimbene, Sylvain; Lepers, Maxence

    2016-01-01

    The efficiency of optical trapping of ultracold atoms depend on the atomic dynamic dipole polarizability governing the atom-field interaction. In this article, we have calculated the real and imaginary parts of the dynamic dipole polarizability of dysprosium in the ground and first excited level. Due to the high electronic angular momentum of those two states, the polarizabilities possess scalar, vector and tensor contributions that we have computed, on a wide range of trapping wavelengths, using the sum-over-state formula. Using the same formalism, we have also calculated the $C_6$ coefficients characterizing the van der Waals interaction between two dysprosium atoms in the two lowest levels. We have computed the energies of excited states and the transition probabilities appearing in the sums, using a combination of \\textit{ab initio} and least-square-fitting techniques provided by the Cowan codes and extended in our group. Regarding the real part of the polarizability, for field frequencies far from atomic...

  8. GROMOS polarizable charge-on-spring models for liquid urea: COS/U and COS/U2.

    Science.gov (United States)

    Lin, Zhixiong; Bachmann, Stephan J; van Gunsteren, Wilfred F

    2015-03-07

    Two one-site polarizable urea models, COS/U and COS/U2, based on the charge-on-spring model are proposed. The models are parametrized against thermodynamic properties of urea-water mixtures in combination with the polarizable COS/G2 and COS/D2 models for liquid water, respectively, and have the same functional form of the inter-atomic interaction function and are based on the same parameter calibration procedure and type of experimental data as used to develop the GROMOS biomolecular force field. Thermodynamic, dielectric, and dynamic properties of urea-water mixtures simulated using the polarizable models are closer to experimental data than using the non-polarizable models. The COS/U and COS/U2 models may be used in biomolecular simulations of protein denaturation.

  9. Continuum-mechanical, Anisotropic Flow model, based on an anisotropic Flow Enhancement factor (CAFFE)

    CERN Document Server

    Placidi, Luca; Seddik, Hakime; Faria, Sergio H

    2009-01-01

    A complete theoretical presentation of the CAFFE model (Continuum-mechanical, Anisotropic Flow model, based on an anisotropic Flow Enhancement factor) is given. The CAFFE model is an application of the theory of mixtures with continuous diversity for the case of large ice masses in which the induced anisotropy can not be neglected. The anisotropic response of the material is considered via a simple anisotropic generalization of Glen's flow law based on a scalar anisotropic enhancement factor. Such an enhancement factor depends upon the orientation mass density, that corresponds to the distribution of lattice orientations or simply to the orientation distribution function. The evolution of anisotropy is assumed to be modeled by the evolution of the orientation mass density, that is governed by the balance of mass of the present mixture with continuous diversity and explicitly depends upon four distinct effects interpreted, respectively, with grain rotation, local rigid body rotation, grain boundary migration (...

  10. Calculation of dipole polarizability derivatives of adamantane and their use in electron scattering computations

    Science.gov (United States)

    Sauer, Stephan P. A.; Paidarová, Ivana; Čársky, Petr; Čurík, Roman

    2016-05-01

    In this paper we present calculations of the static polarizability and its derivatives for the adamantane molecule carried out at the density functional theory level using the B3LYP exchange-correlation functional and Sadlej's polarized valence triple zeta basis set. It is shown that the polarizability tensor is necessary to correct long-range behavior of DFT functionals used in electron-molecule scattering calculations. The impact of such a long-range correction is demonstrated on elastic and vibrationally inelastic electron collisions with adamantane, a molecule representing a large polyatomic target for electron scattering calculations. Contribution to the Topical Issue "Advances in Positron and Electron Scattering", edited by Paulo Limao-Vieira, Gustavo Garcia, E. Krishnakumar, James Sullivan, Hajime Tanuma and Zoran Petrovic.

  11. Nuclear matter symmetry energy from generalized polarizabilities: dependences on momentum, isospin, density and temperature

    CERN Document Server

    Braghin, F L

    2004-01-01

    Symmetry energy terms from macroscopic mass formulae are investigated as generalized polarizabilities of nuclear matter. Besides the neutron-proton (n-p) symmetry energy the spin dependent symmetry energies and a scalar one are also defined. They depend on the nuclear densities ($\\rho$), neutron-proton asymmetry ($b$), temperature ($T$) and exchanged energy and momentum ($q$). Based on a standard expression for the generalized polarizabilities, a differential equation is proposed to constrain the dependence of the symmetry energy on the n-p asymmetry and on the density. Some solutions are discussed. The q-dependence (zero frequence) of the symmetry energy coefficients with Skyrme-type forces is investigated in the four channels of the particle-hole interaction. Spin dependent symmetry energies are also investigated indicating much stronger differences in behavior with $q$ for each Skyrme force than the results for the neutron-proton one.

  12. Exploring the Dipole Polarizability of $^{11}$Li at REX-ISOLDE

    CERN Multimedia

    2002-01-01

    Dipole polarizability refers to the effect of the excitation to negative parity states through the electric dipole interaction. In nuclear physics dipole polarizability has not yet played a major role. For nuclei close to the drip lines where the separation energies of neutrons (or protons) are small, a substantial part of the dipole strength function occurs at low excitation energies. We here propose to investigate this effect by measuring elastic scattering at energies close to the Coulomb barrier. REX-ISOLDE together with the new improved yields of $^{11}$Li provides the ideal setting for this experiment. We ask for a total of 24 shifts with proton beam plus 3 shifts of stable beam from a Ta-foil target.

  13. Adaptively compressed polarizability operator for accelerating large scale \\textit{ab initio} phonon calculations

    CERN Document Server

    Lin, Lin; Ying, Lexing

    2016-01-01

    Phonon calculations based on first principle electronic structure theory, such as the Kohn-Sham density functional theory, have wide applications in physics, chemistry and material science. The computational cost of first principle phonon calculations typically scales steeply as $\\mathcal{O}(N_e^4)$, where $N_e$ is the number of electrons in the system. In this work, we develop a new method to reduce the computational complexity of computing the full dynamical matrix, and hence the phonon spectrum, to $\\mathcal{O}(N_e^3)$. The key concept for achieving this is to compress the polarizability operator adaptively with respect to the perturbation of the potential due to the change of the atomic configuration. Such adaptively compressed polarizability operator (ACP) allows accurate computation of the phonon spectrum. The reduction of complexity only weakly depends on the size of the band gap, and our method is applicable to insulators as well as semiconductors with small band gaps. We demonstrate the effectiveness...

  14. Frequency-dependent polarizabilities and shielding factors for confined one-electron systems

    Science.gov (United States)

    Montgomery, H. E., Jr.; Pupyshev, Vladimir I.

    2017-01-01

    Frequency-dependent dipole polarizabilities and shielding factors are calculated for the ground state of spherically symmetric screened one-electron systems embedded in an impenetrable spherical cavity. Coulomb, Yukawa, Hulthén and exponential cosine-screened Coulomb potentials are considered. In contrast to free systems, Dirichlet boundary conditions introduce a contribution to the shielding factor that results from an integral over the surface of the confining boundary. This is a fundamental difference between free and confined systems and results in unexpected modifications to some of the classic relations for free systems. The methods derived also give a simple expression for the polarizability of the confined harmonic oscillator as an example of extending the methods of this work to potentials beyond the four studied.

  15. Coupled cluster investigation of Sternheimer shieldings and electric field gradient polarizabilities

    Science.gov (United States)

    Coriani, Sonia; Halkier, Asger; Jørgensen, Poul; Gauss, Jürgen; Christiansen, Ove; Rizzo, Antonio

    2000-08-01

    A coupled cluster (CC) investigation is presented for the (generalized) Sternheimer shieldings and the electric field gradient (EFG) polarizabilities which describe the effect of external electric fields and field gradients on the electric field gradient at the nuclei. Calculations are performed for the linear molecules N2, CO, HF, C2H2, HCl, HCN, and HNC. Correlation effects are monitored by employing a hierarchy of CC models consisting of CCS, CC2, CCSD, and CC3. The effect of tight basis functions and core correlation is investigated by carrying out CCSD calculations with core-valence basis sets. Accurate theoretical estimates for EFGs, Sternheimer shieldings, and EFG polarizabilities are given and the effects of vibrational corrections are discussed. Our final estimates for the considered EFG properties can be used, for example, in simulations of electric field effects on the EFG at the nuclei in interacting molecules.

  16. Proton polarizability effect in the Lamb shift of the hydrogen atom

    CERN Document Server

    Martynenko, A P

    2006-01-01

    The proton polarizability correction to the Lamb shift of electronic and muonic hydrogen is calculated on the basis of isobar model and experimental data on the structure functions of deep inelastic lepton-nucleon scattering. The contributions of the Born terms, vector-meson exchanges and nucleon resonances are taken into account in the construction of the photoabsorption cross sections for transversely and longitudinally polarized virtual photons sigma_{T,L}.

  17. Balancing the Interactions of Ions, Water, and DNA in the Drude Polarizable Force Field

    OpenAIRE

    Savelyev, Alexey; MacKerell, Alexander D.

    2014-01-01

    Recently we presented a first-generation all-atom Drude polarizable force field for DNA based on the classical Drude oscillator model, focusing on optimization of key dihedral angles followed by extensive validation of the force field parameters. Presently, we describe the procedure for balancing the electrostatic interactions between ions, water, and DNA as required for development of the Drude force field for DNA. The proper balance of these interactions is shown to impact DNA stability and...

  18. Quadrupole polarizabilities of F-, Cl-, and Br- using Ξa theory

    Science.gov (United States)

    Lata, N. Madhavi; Sen, K. D.

    1990-09-01

    Quadrupole polarizabilities αq have been calculated using Ξa wave functions and the Sternheimer charge-perturbed differential equation procedure for F-, Cl-, and Br-, respectively. It is shown that self-interaction correction with the proper choice of the exchange parameter, aKLI (KLI is Kulback-Leibler information measure), the calculated αq values are close to the corresponding Hartree-Fock estimates.

  19. Effects of a More Accurate Polarizable Hamiltonian on Polymorph Free Energies Computed Efficiently by Reweighting Point-Charge Potentials.

    Science.gov (United States)

    Dybeck, Eric C; Schieber, Natalie P; Shirts, Michael R

    2016-08-09

    We examine the free energies of three benzene polymorphs as a function of temperature in the point-charge OPLS-AA and GROMOS54A7 potentials as well as the polarizable AMOEBA09 potential. For this system, using a polarizable Hamiltonian instead of the cheaper point-charge potentials is shown to have a significantly smaller effect on the stability at 250 K than on the lattice energy at 0 K. The benzene I polymorph is found to be the most stable crystal structure in all three potentials examined and at all temperatures examined. For each potential, we report the free energies over a range of temperatures and discuss the added value of using full free energy methods over the minimized lattice energy to determine the relative crystal stability at finite temperatures. The free energies in the polarizable Hamiltonian are efficiently calculated using samples collected in a cheaper point-charge potential. The polarizable free energies are estimated from the point-charge trajectories using Boltzmann reweighting with MBAR. The high configuration-space overlap necessary for efficient Boltzmann reweighting is achieved by designing point-charge potentials with intramolecular parameters matching those in the expensive polarizable Hamiltonian. Finally, we compare the computational cost of this indirect reweighted free energy estimate to the cost of simulating directly in the expensive polarizable Hamiltonian.

  20. Anisotropic matching principle for the hydrodynamic expansion

    Science.gov (United States)

    Tinti, Leonardo

    2016-10-01

    Following the recent success of anisotropic hydrodynamics, I propose here a new, general prescription for the hydrodynamic expansion around an anisotropic background. The anisotropic distribution fixes exactly the complete energy-momentum tensor, just like the effective temperature fixes the proper energy density in the ordinary expansion around local equilibrium. This means that momentum anisotropies are already included at the leading order, allowing for large pressure anisotropies without the need of a next-to-leading-order treatment. The first moment of the Boltzmann equation (local four-momentum conservation) provides the time evolution of the proper energy density and the four-velocity. Differently from previous prescriptions, the dynamic equations for the pressure corrections are not derived from the zeroth or second moment of the Boltzmann equation, but they are taken directly from the exact evolution given by the Boltzmann equation. As known in the literature, the exact evolution of the pressure corrections involves higher moments of the Boltzmann distribution, which cannot be fixed by the anisotropic distribution alone. Neglecting the next-to-leading-order contributions corresponds to an approximation, which depends on the chosen form of the anisotropic distribution. I check the the effectiveness of the leading-order expansion around the generalized Romatschke-Stricklad distribution, comparing with the exact solution of the Boltzmann equation in the Bjorken limit with the collisional kernel treated in the relaxation-time approximation, finding an unprecedented agreement.

  1. Anisotropic thermal conductivity of magnetic fluids

    Institute of Scientific and Technical Information of China (English)

    Xiaopeng Fang; Yimin Xuan; Qiang Li

    2009-01-01

    Considering the forces acting on the particles and the motion of the particles, this study uses a numerical simulation to investigate the three-dimensional microstructure of the magnetic fluids in the presence of an external magnetic field. A method is proposed for predicting the anisotropic thermal conductivity of magnetic fluids. By introducing an anisotropic structure parameter which characterizes the non-uniform distribution of particles suspended in the magnetic fluids, the traditional Maxwell formula is modified and extended to calculate anisotropic thermal conductivity of the magnetic fluids. The results show that in the presence of an external magnetic field the magnetic nanoparticles form chainlike clusters along the direction of the external magnetic field, which leads to the fact that the thermal conduc-tivity of the magnetic fluid along the chain direction is bigger than that along other directions. The thermal conductivity of the magnetic fluids presents an anisotropic feature. With the increase of the magnetic field strength the chainlike clusters in the magnetic fluid appear to be more obvious, so that the anisotropic feature of heat conduction in the fluids becomes more evident.

  2. Effective medium theory for anisotropic metamaterials

    KAUST Repository

    Zhang, Xiujuan

    2015-01-20

    Materials with anisotropic material parameters can be utilized to fabricate many fascinating devices, such as hyperlenses, metasolids, and one-way waveguides. In this study, we analyze the effects of geometric anisotropy on a two-dimensional metamaterial composed of a rectangular array of elliptic cylinders and derive an effective medium theory for such a metamaterial. We find that it is possible to obtain a closed-form analytical solution for the anisotropic effective medium parameters, provided the aspect ratio of the lattice and the eccentricity of the elliptic cylinder satisfy certain conditions. The derived effective medium theory not only recovers the well-known Maxwell-Garnett results in the quasi-static regime, but is also valid beyond the long-wavelength limit, where the wavelength in the host medium is comparable to the size of the lattice so that previous anisotropic effective medium theories fail. Such an advance greatly broadens the applicable realm of the effective medium theory and introduces many possibilities in the design of structures with desired anisotropic material characteristics. A real sample of a recently theoretically proposed anisotropic medium, with a near-zero index to control the flux, is achieved using the derived effective medium theory, and control of the electromagnetic waves in the sample is clearly demonstrated.

  3. Anisotropic nanomaterials: structure, growth, assembly, and functions.

    Science.gov (United States)

    Sajanlal, Panikkanvalappil R; Sreeprasad, Theruvakkattil S; Samal, Akshaya K; Pradeep, Thalappil

    2011-01-01

    Comprehensive knowledge over the shape of nanomaterials is a critical factor in designing devices with desired functions. Due to this reason, systematic efforts have been made to synthesize materials of diverse shape in the nanoscale regime. Anisotropic nanomaterials are a class of materials in which their properties are direction-dependent and more than one structural parameter is needed to describe them. Their unique and fine-tuned physical and chemical properties make them ideal candidates for devising new applications. In addition, the assembly of ordered one-dimensional (1D), two-dimensional (2D), and three-dimensional (3D) arrays of anisotropic nanoparticles brings novel properties into the resulting system, which would be entirely different from the properties of individual nanoparticles. This review presents an overview of current research in the area of anisotropic nanomaterials in general and noble metal nanoparticles in particular. We begin with an introduction to the advancements in this area followed by general aspects of the growth of anisotropic nanoparticles. Then we describe several important synthetic protocols for making anisotropic nanomaterials, followed by a summary of their assemblies, and conclude with major applications.

  4. Anisotropic nanomaterials: structure, growth, assembly, and functions

    Directory of Open Access Journals (Sweden)

    Panikkanvalappil R. Sajanlal

    2011-02-01

    Full Text Available Comprehensive knowledge over the shape of nanomaterials is a critical factor in designing devices with desired functions. Due to this reason, systematic efforts have been made to synthesize materials of diverse shape in the nanoscale regime. Anisotropic nanomaterials are a class of materials in which their properties are direction-dependent and more than one structural parameter is needed to describe them. Their unique and fine-tuned physical and chemical properties make them ideal candidates for devising new applications. In addition, the assembly of ordered one-dimensional (1D, two-dimensional (2D, and three-dimensional (3D arrays of anisotropic nanoparticles brings novel properties into the resulting system, which would be entirely different from the properties of individual nanoparticles. This review presents an overview of current research in the area of anisotropic nanomaterials in general and noble metal nanoparticles in particular. We begin with an introduction to the advancements in this area followed by general aspects of the growth of anisotropic nanoparticles. Then we describe several important synthetic protocols for making anisotropic nanomaterials, followed by a summary of their assemblies, and conclude with major applications.

  5. Communication: Polarizable polymer chain under external electric field in a dilute polymer solution

    Energy Technology Data Exchange (ETDEWEB)

    Budkov, Yu. A., E-mail: urabudkov@rambler.ru [G. A. Krestov Institute of Solution Chemistry of the Russian Academy of Sciences, Laboratory of NMR Spectroscopy and Numerical Investigations of Liquids, Ivanovo (Russian Federation); Department of Applied Mathematics, National Research University Higher School of Economics, Moscow (Russian Federation); Kolesnikov, A. L. [Institut für Nichtklassische Chemie e.V., Universitat Leipzig, Leipzig (Germany); Kiselev, M. G. [G. A. Krestov Institute of Solution Chemistry of the Russian Academy of Sciences, Laboratory of NMR Spectroscopy and Numerical Investigations of Liquids, Ivanovo (Russian Federation)

    2015-11-28

    We study the conformational behavior of polarizable polymer chain under an external homogeneous electric field within the Flory type self-consistent field theory. We consider the influence of electric field on the polymer coil as well as on the polymer globule. We show that when the polymer chain conformation is a coil, application of external electric field leads to its additional swelling. However, when the polymer conformation is a globule, a sufficiently strong field can induce a globule-coil transition. We show that such “field-induced” globule-coil transition at the sufficiently small monomer polarizabilities goes quite smoothly. On the contrary, when the monomer polarizability exceeds a certain threshold value, the globule-coil transition occurs as a dramatic expansion in the regime of first-order phase transition. The developed theoretical model can be applied to predicting polymer globule density change under external electric field in order to provide more efficient processes of polymer functionalization, such as sorption, dyeing, and chemical modification.

  6. Measurements of the Proton Spin Polarizabilities with Double-Polarized Compton Scattering

    CERN Document Server

    Martel, P P; Aguar-Bartolome, P; Ahrens, J; Akondi, C S; Annand, J R M; Arends, H J; Barnes, W; Beck, R; Bernstein, A; Borisov, N; Braghieri, A; Briscoe, W J; Cherepnya, S; Collicott, C; Costanza, S; Denig, A; Dieterle, M; Downie, E J; Fil'kov, L V; Garni, S; Glazier, D I; Gradl, W; Gurevich, G; Barrientos, P Hall; Hamilton, D; Hornidge, D; Howdle, D; Huber, G M; Jude, T C; Kaeser, A; Kashevarov, V L; Keshelashvili, I; Kondratiev, R; Korolija, M; Krusche, B; Lazarev, A; Lisin, V; Livingston, K; MacGregor, I J D; Mancell, J; Manley, D M; Meyer, W; Middleton, D G; Mushkarenkov, A; Nefkens, B M K; Neganov, A; Nikolaev, A; Oberle, M; Spina, H Ortega; Ostrick, M; Ott, P; Otte, P B; Oussena, B; Pedroni, P; Polonski, A; Polyansky, V; Prakhov, S; Rajabi, A; Reicherz, G; Rostomyan, T; Sarty, A; Schrauf, S; Schumann, S; Sikora, M H; Starostin, A; Steffen, O; Strakovsky, I I; Strub, T; Supek, I; Thiel, M; Tiator, L; Thomas, A; Unverzagt, M; Usov, Y; Watts, D P; Witthauer, L; Werthmüller, D; Wolfes, M

    2014-01-01

    The spin polarizabilities of the nucleon describe how the spin of the nucleon responds to an incident polarized photon. The most model-independent way to measure the nucleon spin polarizabilities is through polarized Compton scattering. Double-polarized Compton scattering asymmetries on the proton were measured in the $\\Delta(1232)$ region using circularly polarized incident photons and a transversely polarized proton target at the Mainz Microtron. Fits to asymmetry data were performed using a dispersion model calculation and a baryon chiral perturbation theory calculation, and a separation of all four proton spin polarizabilities in the multipole basis was achieved. The analysis based on a dispersion model calculation yields $\\gamma_{E1E1} = -3.5 \\pm 1.2$, $\\gamma_{M1M1}= 3.16 \\pm 0.85$, $\\gamma_{E1M2} = -0.7 \\pm 1.2$, and $\\gamma_{M1E2} = 1.99 \\pm 0.29$, in units of $10^{-4}$ fm$^4$.

  7. Critically evaluated theoretical energies, lifetimes, static and dynamic polarizabilities, and magic wavelengths in cesium

    Science.gov (United States)

    Safronova, Marianna; Safronova, U. I.; Clark, Charles W.

    2016-05-01

    Systematic study of Cs atomic properties is carried out using a high-precision relativistic all-order method. Excitation energies of the ns , np , nd , and nf (n electric-dipole transitions. Electric-dipole (6 s - np , n = 6-26) and electric-quadrupole (6 s - ndj , n = 5-26) matrix elements are calculated to obtain the ground state E1 and E2 static polarizabilities. Scalar polarizabilities of the ns , np ,and nd states, and tensor polarizabilities of the np3 / 2 and ndj excited states of Cs are evaluated. These calculations provide recommended values critically evaluated for their accuracy for a number of Cs atomic properties useful for a variety of applications. Using first-principles calculations, we identify magic wavelengths λ for the 6 s - 7p1 / 2 and 6 s - 7p3 / 2 transitions in Cs. The ns and npj atomic levels have the same ac Stark shifts at the corresponding magic wavelength, which facilitates state-insensitive optical cooling and trapping.

  8. Polarizable Force Fields for CO2 and CH4 Adsorption in M-MOF-74.

    Science.gov (United States)

    Becker, Tim M; Heinen, Jurn; Dubbeldam, David; Lin, Li-Chiang; Vlugt, Thijs J H

    2017-03-02

    The family of M-MOF-74, with M = Co, Cr, Cu, Fe, Mg, Mn, Ni, Ti, V, and Zn, provides opportunities for numerous energy related gas separation applications. The pore structure of M-MOF-74 exhibits a high internal surface area and an exceptionally large adsorption capacity. The chemical environment of the adsorbate molecule in M-MOF-74 can be tuned by exchanging the metal ion incorporated in the structure. To optimize materials for a given separation process, insights into how the choice of the metal ion affects the interaction strength with adsorbate molecules and how to model these interactions are essential. Here, we quantitatively highlight the importance of polarization by comparing the proposed polarizable force field to orbital interaction energies from DFT calculations. Adsorption isotherms and heats of adsorption are computed for CO2, CH4, and their mixtures in M-MOF-74 with all 10 metal ions. The results are compared to experimental data, and to previous simulation results using nonpolarizable force fields derived from quantum mechanics. To the best of our knowledge, the developed polarizable force field is the only one so far trying to cover such a large set of possible metal ions. For the majority of metal ions, our simulations are in good agreement with experiments, demonstrating the effectiveness of our polarizable potential and the transferability of the adopted approach.

  9. Polarizabilities of Impurity Doped Quantum Dots Under Pulsed Field: Role of Multiplicative White Noise

    Science.gov (United States)

    Saha, Surajit; Ghosh, Manas

    2016-02-01

    We perform a rigorous analysis of the profiles of a few diagonal and off-diagonal components of linear ( α xx , α yy , α xy , and α yx ), first nonlinear ( β xxx , β yyy , β xyy , and β yxx ), and second nonlinear ( γ xxxx , γ yyyy , γ xxyy , and γ yyxx ) polarizabilities of quantum dots exposed to an external pulsed field. Simultaneous presence of multiplicative white noise has also been taken into account. The quantum dot contains a dopant represented by a Gaussian potential. The number of pulse and the dopant location have been found to fabricate the said profiles through their interplay. Moreover, a variation in the noise strength also contributes evidently in designing the profiles of above polarizability components. In general, the off-diagonal components have been found to be somewhat more responsive to a variation of noise strength. However, we have found some exception to the above fact for the off-diagonal β yxx component. The study projects some pathways of achieving stable, enhanced, and often maximized output of linear and nonlinear polarizabilities of doped quantum dots driven by multiplicative noise.

  10. Process of changing the refractive index of a composite containing a polymer and a compound having large dipole moment and polarizability and applications thereof

    Science.gov (United States)

    Marder, Seth R. (Inventor); Peyghambarian, Nasser (Inventor); Kippelen, Bernard (Inventor); Volodin, Boris (Inventor); Hendrickx, Eric (Inventor)

    2000-01-01

    Fused ring bridge, ring locked dyes that form thermally stable photorfractive compositions. The fused ring bridge structures are .pi.-conjugated bonds in benzene-, naphthalene- or anthracene-derived fused ring systems that connect donor and acceptor groups. The donor and acceptor groups contribute to a high molecular dipole moment and linear polarizability anisotropy. The polarization characteristics of the dye molecules are stabilized since the bonds in the fused ring bridge are not susceptible to rotation, reducing the opportunity for photoisomerization. The dyes are compatible with polymeric compositions, including thermoplastics. The dyes are electrically neutral but have charge transport, electronic and orientational properties such that upon illumination of a composition containing the dye, the dye facilitates refractive index modulation and a photorefractive effect that can be utilized advantageously in numerous applications such as in optical quality devices and biological imaging.

  11. From dimer to condensed phases at extreme conditions: accurate predictions of the properties of water by a Gaussian charge polarizable model.

    Science.gov (United States)

    Paricaud, Patrice; Predota, Milan; Chialvo, Ariel A; Cummings, Peter T

    2005-06-22

    Water exhibits many unusual properties that are essential for the existence of life. Water completely changes its character from ambient to supercritical conditions in a way that makes it possible to sustain life at extreme conditions, leading to conjectures that life may have originated in deep-sea vents. Molecular simulation can be very useful in exploring biological and chemical systems, particularly at extreme conditions for which experiments are either difficult or impossible; however this scenario entails an accurate molecular model for water applicable over a wide range of state conditions. Here, we present a Gaussian charge polarizable model (GCPM) based on the model developed earlier by Chialvo and Cummings [Fluid Phase Equilib. 150, 73 (1998)] which is, to our knowledge, the first that satisfies the water monomer and dimer properties, and simultaneously yields very accurate predictions of dielectric, structural, vapor-liquid equilibria, and transport properties, over the entire fluid range. This model would be appropriate for simulating biological and chemical systems at both ambient and extreme conditions. The particularity of the GCPM model is the use of Gaussian distributions instead of points to represent the partial charges on the water molecules. These charge distributions combined with a dipole polarizability and a Buckingham exp-6 potential are found to play a crucial role for the successful and simultaneous predictions of a variety of water properties. This work not only aims at presenting an accurate model for water, but also at proposing strategies to develop classical accurate models for the predictions of structural, dynamic, and thermodynamic properties.

  12. Gravitational stresses in anisotropic rock masses

    Science.gov (United States)

    Amadei, B.; Savage, W.Z.; Swolfs, H.S.

    1987-01-01

    This paper presents closed-form solutions for the stress field induced by gravity in anisotropic rock masses. These rocks are assumed to be laterally restrained and are modelled as a homogeneous, orthotropic or transversely isotropic, linearly elastic material. The analysis, constrained by the thermodynamic requirement that strain energy be positive definite, gives the following important result: inclusion of anisotropy broadens the range of permissible values of gravity-induced horizontal stresses. In fact, for some ranges of anisotropic rock properties, it is thermodynamically admissible for gravity-induced horizontal stresses to exceed the vertical stress component; this is not possible for the classical isotropic solution. Specific examples are presented to explore the nature of the gravity-induced stress field in anisotropic rocks and its dependence on the type, degree and orientation of anisotropy with respect to the horizontal ground surface. ?? 1987.

  13. Generalized Fractional Derivative Anisotropic Viscoelastic Characterization

    Directory of Open Access Journals (Sweden)

    Harry H. Hilton

    2012-01-01

    Full Text Available Isotropic linear and nonlinear fractional derivative constitutive relations are formulated and examined in terms of many parameter generalized Kelvin models and are analytically extended to cover general anisotropic homogeneous or non-homogeneous as well as functionally graded viscoelastic material behavior. Equivalent integral constitutive relations, which are computationally more powerful, are derived from fractional differential ones and the associated anisotropic temperature-moisture-degree-of-cure shift functions and reduced times are established. Approximate Fourier transform inversions for fractional derivative relations are formulated and their accuracy is evaluated. The efficacy of integer and fractional derivative constitutive relations is compared and the preferential use of either characterization in analyzing isotropic and anisotropic real materials must be examined on a case-by-case basis. Approximate protocols for curve fitting analytical fractional derivative results to experimental data are formulated and evaluated.

  14. Anisotropic non-gaussianity with noncommutative spacetime

    Energy Technology Data Exchange (ETDEWEB)

    Nautiyal, Akhilesh

    2014-01-20

    We study single field inflation in noncommutative spacetime and compute two-point and three-point correlation functions for the curvature perturbation. We find that both power spectrum and bispectrum for comoving curvature perturbation are statistically anisotropic and the bispectrum is also modified by a phase factor depending upon the noncommutative parameters. The non-linearity parameter f{sub NL} is small for small statistical anisotropic corrections to the bispectrum coming from the noncommutative geometry and is consistent with the recent PLANCK bounds. There is a scale dependence of f{sub NL} due to the noncommutative spacetime which is different from the standard single field inflation models and statistically anisotropic vector field inflation models. Deviations from statistical isotropy of CMB, observed by PLANCK can tightly constraint the effects due to noncommutative geometry on power spectrum and bispectrum.

  15. Leith diffusion model for homogeneous anisotropic turbulence

    Science.gov (United States)

    Rubinstein, Robert; Clark, Timothy; Kurien, Susan

    2016-11-01

    A new spectral closure model for homogeneous anisotropic turbulence is proposed. The systematic development begins by closing the third-order correlation describing nonlinear interactions by an anisotropic generalization of the Leith diffusion model for isotropic turbulence. The correlation tensor is then decomposed into a tensorially isotropic part, or directional anisotropy, and a trace-free remainder, or polarization anisotropy. The directional and polarization components are then decomposed using irreducible representations of the SO(3) symmetry group. Under the ansatz that the decomposition is truncated at quadratic order, evolution equations are derived for the directional and polarization pieces of the correlation tensor. Numerical simulation of the model equations for a freely decaying anisotropic flow illustrate the non-trivial effects of spectral dependencies on the different return-to-isotropy rates of the directional and polarization contributions.

  16. Theory of Compton scattering by anisotropic electrons

    CERN Document Server

    Poutanen, Juri

    2010-01-01

    Compton scattering plays an important role in various astrophysical objects such as accreting black holes and neutron stars, pulsars, and relativistic jets, clusters of galaxies as well as the early Universe. In most of the calculations it is assumed that the electrons have isotropic angular distribution in some frame. However, there are situations where the anisotropy may be significant due to the bulk motions, or anisotropic cooling by synchrotron radiation, or anisotropic source of seed soft photons. We develop here an analytical theory of Compton scattering by anisotropic distribution of electrons that can simplify significantly the calculations. Assuming that the electron angular distribution can be represented by a second order polynomial over cosine of some angle (dipole and quadrupole anisotropy), we integrate the exact Klein-Nishina cross-section over the angles. Exact analytical and approximate formulae valid for any photon and electron energies are derived for the redistribution functions describin...

  17. Anisotropic inflation in the Finsler spacetime

    Energy Technology Data Exchange (ETDEWEB)

    Li, Xin [Chongqing University, Department of Physics, Chongqing (China); Institute of Theoretical Physics, Chinese Academy of Sciences, State Key Laboratory of Theoretical Physics, Beijing (China); Wang, Sai [Institute of Theoretical Physics, Chinese Academy of Sciences, State Key Laboratory of Theoretical Physics, Beijing (China); Chang, Zhe [Institute of Theoretical Physics, Chinese Academy of Sciences, State Key Laboratory of Theoretical Physics, Beijing (China); Institute of High Energy Physics, Chinese Academy of Sciences, Beijing (China)

    2015-06-15

    We suggest the universe is Finslerian in the stage of inflation. The Finslerian background spacetime breaks rotational symmetry and induces parity violation. The primordial power spectrum is given for the quantum fluctuation of the inflation field. It depends not only on the magnitude of the wavenumber but also on the preferred direction. We derive the gravitational field equations in the perturbed Finslerian background spacetime, and we obtain a conserved quantity outside the Hubble horizon. The angular correlation coefficients are presented in our anisotropic inflation model. The parity violation feature of Finslerian background spacetime requires that the anisotropic effect only appears in the angular correlation coefficients if l' = l + 1. The numerical results of the angular correlation coefficients are given describing the anisotropic effect. (orig.)

  18. Anisotropic Hanle line shape via magnetothermoelectric phenomena

    Science.gov (United States)

    Das, K. S.; Dejene, F. K.; van Wees, B. J.; Vera-Marun, I. J.

    2016-11-01

    We observe anisotropic Hanle line shape with unequal in-plane and out-of-plane nonlocal signals for spin precession measurements carried out on lateral metallic spin valves with transparent interfaces. The conventional interpretation for this anisotropy corresponds to unequal spin relaxation times for in-plane and out-of-plane spin orientations as for the case of two-dimensional materials like graphene, but it is unexpected in a polycrystalline metallic channel. Systematic measurements as a function of temperature and channel length, combined with both analytical and numerical thermoelectric transport models, demonstrate that the anisotropy in the Hanle line shape is magnetothermal in origin, caused by the anisotropic modulation of the Peltier and Seebeck coefficients of the ferromagnetic electrodes. Our results call for the consideration of such magnetothermoelectric effects in the study of anisotropic spin relaxation.

  19. Convective dissolution in anisotropic porous media

    Science.gov (United States)

    de Paoli, Marco; Zonta, Francesco; Soldati, Alfredo

    2016-11-01

    Solute convection in porous media at high Rayleigh-Darcy numbers has important fundamental features and may also bear implications for geological CO2 sequestration processes. With the aid of direct numerical simulations, we examine the role of anisotropic permeability γ (the vertical-to-horizontal permeability ratio) on the distribution of solutal concentration in fluid saturated porous medium. Interestingly, we find that the finite-time (short-term) amount of solute that can be dissolved in anisotropic sedimentary rocks (γ < 1 , i.e. vertical permeability smaller than horizontal permeability) is much larger than in isotropic rocks. We link this seemingly counterintuitive effect with the occurring modifications to the flow topology in the anisotropic conditions. CINECA Supercomputing Centre and ISCRA Computing Initiative are gratefully acknowledged for generous allowance of computer resources. Support from Regione Autonoma Friuli Venezia Giulia under Grant PAR FSC 2007/2013 is also gratefully acknowledged.

  20. Anisotropic selection in cellular genetic algorithms

    CERN Document Server

    Simoncini, David; Collard, Philippe; Clergue, Manuel

    2008-01-01

    In this paper we introduce a new selection scheme in cellular genetic algorithms (cGAs). Anisotropic Selection (AS) promotes diversity and allows accurate control of the selective pressure. First we compare this new scheme with the classical rectangular grid shapes solution according to the selective pressure: we can obtain the same takeover time with the two techniques although the spreading of the best individual is different. We then give experimental results that show to what extent AS promotes the emergence of niches that support low coupling and high cohesion. Finally, using a cGA with anisotropic selection on a Quadratic Assignment Problem we show the existence of an anisotropic optimal value for which the best average performance is observed. Further work will focus on the selective pressure self-adjustment ability provided by this new selection scheme.

  1. Micromechanics and dislocation theory in anisotropic elasticity

    CERN Document Server

    Lazar, Markus

    2016-01-01

    In this work, dislocation master-equations valid for anisotropic materials are derived in terms of kernel functions using the framework of micromechanics. The second derivative of the anisotropic Green tensor is calculated in the sense of generalized functions and decomposed into a sum of a $1/R^3$-term plus a Dirac $\\delta$-term. The first term is the so-called "Barnett-term" and the latter is important for the definition of the Green tensor as fundamental solution of the Navier equation. In addition, all dislocation master-equations are specified for Somigliana dislocations with application to 3D crack modeling. Also the interior Eshelby tensor for a spherical inclusion in an anisotropic material is derived as line integral over the unit circle.

  2. Quasiparticle anisotropic hydrodynamics for central collisions

    CERN Document Server

    Alqahtani, Mubarak; Strickland, Michael

    2016-01-01

    We use quasiparticle anisotropic hydrodynamics to study an azimuthally-symmetric boost-invariant quark-gluon plasma including the effects of both shear and bulk viscosities. In quasiparticle anisotropic hydrodynamics, a single finite-temperature quasiparticle mass is introduced and fit to the lattice data in order to implement a realistic equation of state. We compare results obtained using the quasiparticle method with the standard method of imposing the equation of state in anisotropic hydrodynamics and viscous hydrodynamics. Using these three methods, we extract the primordial particle spectra, total number of charged particles, and average transverse momentum for various values of the shear viscosity to entropy density ratio eta/s. We find that the three methods agree well for small shear viscosity to entropy density ratio, eta/s, but differ at large eta/s. We find, in particular, that when using standard viscous hydrodynamics, the bulk-viscous correction can drive the primordial particle spectra negative...

  3. Obtuse triangle suppression in anisotropic meshes

    KAUST Repository

    Sun, Feng

    2011-12-01

    Anisotropic triangle meshes are used for efficient approximation of surfaces and flow data in finite element analysis, and in these applications it is desirable to have as few obtuse triangles as possible to reduce the discretization error. We present a variational approach to suppressing obtuse triangles in anisotropic meshes. Specifically, we introduce a hexagonal Minkowski metric, which is sensitive to triangle orientation, to give a new formulation of the centroidal Voronoi tessellation (CVT) method. Furthermore, we prove several relevant properties of the CVT method with the newly introduced metric. Experiments show that our algorithm produces anisotropic meshes with much fewer obtuse triangles than using existing methods while maintaining mesh anisotropy. © 2011 Elsevier B.V. All rights reserved.

  4. Constraining the Anisotropic Expansion of Universe

    CERN Document Server

    Cai, Rong-Gen; Tang, Bo; Tuo, Zhong-Liang

    2013-01-01

    We study the possibly existing anisotropy in the accelerating expansion Universe with the Union2 Type Ia supernovae data and Gamma-ray burst data. We construct a direction-dependent dark energy model and constrain the anisotropy direction and strength of modulation. We find that the maximum anisotropic deviation direction is $(l,\\,b)=(126^{\\circ},\\,13^{\\circ})$ (or equivalently $(l,\\,b)=(306^{\\circ},\\,-13^{\\circ})$), and the anisotropy level is $g_0=0.030_{+0.010}^{-0.030}$ (obtained using Union2 data, at $1\\sigma$ confidence level). Our results do not show strong evidence for the anisotropic dark energy model. We also discuss potential methods that may distinguish the peculiar velocity field from the anisotropic dark energy model.

  5. Chemical Potentials, Activity Coefficients, and Solubility in Aqueous NaCl Solutions: Prediction by Polarizable Force Fields.

    Science.gov (United States)

    Moučka, Filip; Nezbeda, Ivo; Smith, William R

    2015-04-14

    We describe a computationally efficient molecular simulation methodology for calculating the concentration dependence of the chemical potentials of both solute and solvent in aqueous electrolyte solutions, based on simulations of the salt chemical potential alone. We use our approach to study the predictions for aqueous NaCl solutions at ambient conditions of these properties by the recently developed polarizable force fields (FFs) AH/BK3 of Kiss and Baranyai (J. Chem. Phys. 2013, 138, 204507) and AH/SWM4-DP of Lamoureux and Roux (J. Phys. Chem. B 2006, 110, 3308 - 3322) and by the nonpolarizable JC FF of Joung and Cheatham tailored to SPC/E water (J. Phys. Chem. B 2008, 112, 9020 - 9041). We also consider their predictions of the concentration dependence of the electrolyte activity coefficient, the crystalline solid chemical potential, the electrolyte solubility, and the solution specific volume. We first highlight the disagreement in the literature concerning calculations of solubility by means of molecular simulation in the case of the JC FF and provide strong evidence of the correctness of our methodology based on recent independently obtained results for this important test case. We then compare the predictions of the three FFs with each other and with experiment and draw conclusions concerning their relative merits, with particular emphasis on the salt chemical potential and activity coefficient vs concentration curves and their derivatives. The latter curves have only previously been available from Kirkwood-Buff integrals, which require approximate numerical integrations over system pair correlation functions at each concentration. Unlike the case of the other FFs, the AH/BK3 curves are nearly parallel to the corresponding experimental curves at moderate and higher concentrations. This leads to an excellent prediction of the water chemical potential via the Gibbs-Duhem equation and enables the activity coefficient curve to be brought into excellent agreement

  6. Raman Tensor Formalism for Optically Anisotropic Crystals.

    Science.gov (United States)

    Kranert, Christian; Sturm, Chris; Schmidt-Grund, Rüdiger; Grundmann, Marius

    2016-03-25

    We present a formalism for calculating the Raman scattering intensity dependent on the polarization configuration for optically anisotropic crystals. It can be applied to crystals of arbitrary orientation and crystal symmetry measured in normal incidence backscattering geometry. The classical Raman tensor formalism cannot be used for optically anisotropic materials due to birefringence causing the polarization within the crystal to be depth dependent. We show that in the limit of averaging over a sufficiently large scattering depth, the observed Raman intensities converge and can be described by an effective Raman tensor given here. Full agreement with experimental results for uniaxial and biaxial crystals is demonstrated.

  7. Anisotropic Heisenberg model in thin film geometry

    Energy Technology Data Exchange (ETDEWEB)

    Akıncı, Ümit

    2014-01-01

    The effect of the anisotropy in the exchange interaction on the phase diagrams and magnetization behavior of the Heisenberg thin film has been investigated with effective field formulation in a two spin cluster using the decoupling approximation. Phase diagrams and magnetization behaviors have been obtained for several different cases, by grouping the systems in accordance with, whether the surfaces/interior of the film has anisotropic exchange interaction or not. - Highlights: • Phase diagrams of the anisotropic Heisenberg model on the thin film obtained • Dependence of the critical properties on the film thickness obtained • Effect of the anisotropy on the magnetic properties obtained.

  8. Enhanced-transmission metamaterials as anisotropic plates

    Science.gov (United States)

    Baida, F. I.; Boutria, M.; Oussaid, R.; van Labeke, D.

    2011-07-01

    We present an original design of anisotropic metamaterial plates exhibiting extraordinary transmission through perfectly conductor metallic screens perforated by a subwavelength double-pattern rectangular aperture array. The polarization properties of the fundamental guided mode inside the apertures are at the origin of the anisotropy. The metal thickness is a key parameter that is adjusted in order to get the desired value of the phase difference between the two transversal electromagnetic field components. As an example, we treat the case of a half-wave plate having 92% transmission coefficient. Such a study can be easily extended to design anisotropic plates operating in terahertz or microwave domains.

  9. One-Dimensional Anisotropic Band Gap Structure

    Institute of Scientific and Technical Information of China (English)

    2000-01-01

    The band gap structure of one-dimensional anisotropic photonic crystal has been studied by means of the transfer matrix formalism. From the analytic expressions and numeric calculations we see some general characteristics of the band gap structure of anisotropic photonic crystals, each band separates into two branches and the two branches react to polarization sensitively. In the practical case of oblique incidence, gaps move towards high frequency when the angle of incidence increases. Under some special conditions, the two branches become degenerate again.

  10. Anisotropic Gold Nanocrystals:. Synthesis and Characterization

    Science.gov (United States)

    Stiufiuc, R.; Toderas, F.; Iosin, M.; Stiufiuc, G.

    In this letter we report on successful preparation and characterization of anisotropic gold nanocrystals bio-synthesized by reduction of aqueous chloroaurate ions in pelargonium plant extract. The nanocrystals have been characterized by means of Transmission Electron Microscopy (TEM), UV-VIS absorption spectroscopy and tapping mode atomic force microscopy (TM-AFM). Using these investigation techniques, the successful formation of anisotropic single nanocrystals with the preferential growth direction along the gold (111) plane has been confirmed. The high detail phase images could give us an explanation concerning the growth mechanism of the nanocrystals.

  11. Anisotropic strange star with de Sitter spacetime

    Science.gov (United States)

    Kalam, Mehedi; Rahaman, Farook; Ray, Saibal; Hossein, Sk. Monowar; Karar, Indrani; Naskar, Jayanta

    2012-12-01

    Stars can be treated as self-gravitating fluid. Krori and Barua (J. Phys. A., Math. Gen. 8:508, 1975) gave an analytical solution to that kind of fluids. In this connection, we propose a de Sitter model for an anisotropic strange star with the Krori-Barua spacetime. We incorporate the existence of the cosmological constant on a small scale to study the structure of anisotropic strange stars and come to the conclusion that this doping is very well compatible with the well-known physical features of strange stars.

  12. Relativistic Solutions of Anisotropic Compact Objects

    CERN Document Server

    Paul, Bikash Chandra

    2016-01-01

    We present a class of new relativistic solutions with anisotropic fluid for compact stars in hydrostatic equilibrium. The interior space-time geometry considered here for compact objects are described by parameters namely, $\\lambda$, $k$, $A$, $R$ and $n$. The values of the geometrical parameters are determined here for obtaining a class of physically viable stellar models. The energy-density, radial pressure and tangential pressure are finite and positive inside the anisotropic stars. Considering some stars of known mass we present stellar models which describe compact astrophysical objects with nuclear density.

  13. Anisotropic nanomaterials preparation, properties, and applications

    CERN Document Server

    Li, Quan

    2015-01-01

    In this book anisotropic one-dimensional and two-dimensional nanoscale building blocks and their assembly into fascinating and qualitatively new functional structures embracing both hard and soft components are explained. Contributions from leading experts regarding important aspects like synthesis, assembly, properties and applications of the above materials are compiled into a reference book. The anisotropy, i.e. the direction-dependent physical properties, of materials is fascinating and elegant and has sparked the quest for anisotropic materials with useful properties. With such a curiosi

  14. Evaluating London Dispersion Interactions in DFT: A Nonlocal Anisotropic Buckingham-Hirshfeld Model.

    Science.gov (United States)

    Krishtal, A; Geldof, D; Vanommeslaeghe, K; Alsenoy, C Van; Geerlings, P

    2012-01-10

    In this work, we present a novel model, referred to as BH-DFT-D, for the evaluation of London dispersion, with the purpose to correct the performance of local DFT exchange-correlation functionals for the description of van der Waals interactions. The new BH-DFT-D model combines the equations originally derived by Buckingham [Buckingham, A. D. Adv. Chem. Phys1967, 12, 107] with the definition of distributed multipole polarizability tensors within the Hirshfeld method [Hirshfeld, F.L. Theor. Chim. Acta1977, 44, 129], resulting in nonlocal, fully anisotropic expressions. Since no damping function has been introduced yet into the model, it is suitable in its present form for the evaluation of dispersion interactions in van der Waals dimers with no or negligible overlap. The new method is tested for an extended collection of van der Waals dimers against high-level data, where it is found to reproduce interaction energies at the BH-B3LYP-D/aug-cc-pVTZ level with a mean average error (MAE) of 0.20 kcal/mol. Next, development steps of the model will consist of adding a damping function, analytical gradients, and generalization to a supramolecular system.

  15. Kramers-Kronig-consistent optical functions of anisotropic crystals: generalized spectroscopic ellipsometry on pentacene.

    Science.gov (United States)

    Dressel, M; Gompf, B; Faltermeier, D; Tripathi, A K; Pflaum, J; Schubert, M

    2008-11-24

    The Kramers-Kronig relations between the real and imaginary parts of a response function are widely used in solid-state physics to evaluate the corresponding quantity if only one component is measured. They are among the most fundamental statements since only based on the analytical behavior and causal nature of the material response [Phys. Rev. 104, 1760-1770 (1956)]. Optical losses, for instance, can be obtained from the dispersion of the dielectric constant at all wavelengths, and vice versa [Handbook of optical constants of solids, Vol. 1, p. 35]. Although the general validity was never casted into doubt, it is a longstanding problem that Kramers-Kronig relations cannot simply be applied to anisotropic crystalline materials because contributions from different directions mix in a frequency-dependent way. Here we present a general method to identify frequency-independent principal polarizability directions for which the Kramers-Kronig relations are obeyed even in materials with lowest symmetry. Using generalized spectroscopic ellipsometry on a single crystal surface of triclinic pentacene, as an example, enables us to evaluate the complex dielectric constant and to compare it with band-structure calculations along the crystallographic directions. A general recipe is provided how to proceed from a macroscopic measurement on a low symmetry crystal plane to the microscopic dielectric properties of the unit cell, along whose axes the Kramers-Kronig relations hold.

  16. Life at the border: Adaptation of proteins to anisotropic membrane environment

    Science.gov (United States)

    Pogozheva, Irina D; Mosberg, Henry I; Lomize, Andrei L

    2014-01-01

    This review discusses main features of transmembrane (TM) proteins which distinguish them from water-soluble proteins and allow their adaptation to the anisotropic membrane environment. We overview the structural limitations on membrane protein architecture, spatial arrangement of proteins in membranes and their intrinsic hydrophobic thickness, co-translational and post-translational folding and insertion into lipid bilayers, topogenesis, high propensity to form oligomers, and large-scale conformational transitions during membrane insertion and transport function. Special attention is paid to the polarity of TM protein surfaces described by profiles of dipolarity/polarizability and hydrogen-bonding capacity parameters that match polarity of the lipid environment. Analysis of distributions of Trp resides on surfaces of TM proteins from different biological membranes indicates that interfacial membrane regions with preferential accumulation of Trp indole rings correspond to the outer part of the lipid acyl chain region—between double bonds and carbonyl groups of lipids. These “midpolar” regions are not always symmetric in proteins from natural membranes. We also examined the hydrophobic effect that drives insertion of proteins into lipid bilayer and different free energy contributions to TM protein stability, including attractive van der Waals forces and hydrogen bonds, side-chain conformational entropy, the hydrophobic mismatch, membrane deformations, and specific protein–lipid binding. PMID:24947665

  17. Averaged Solvent Embedding Potential Parameters for Multiscale Modeling of Molecular Properties.

    Science.gov (United States)

    Beerepoot, Maarten T P; Steindal, Arnfinn Hykkerud; List, Nanna Holmgaard; Kongsted, Jacob; Olsen, Jógvan Magnus Haugaard

    2016-04-12

    We derive and validate averaged solvent parameters for embedding potentials to be used in polarizable embedding quantum mechanics/molecular mechanics (QM/MM) molecular property calculations of solutes in organic solvents. The parameters are solvent-specific atom-centered partial charges and isotropic polarizabilities averaged over a large number of geometries of solvent molecules. The use of averaged parameters reduces the computational cost to obtain the embedding potential, which can otherwise be a rate-limiting step in calculations involving large environments. The parameters are evaluated by analyzing the quality of the resulting molecular electrostatic potentials with respect to full QM potentials. We show that a combination of geometry-specific parameters for solvent molecules close to the QM region and averaged parameters for solvent molecules further away allows for efficient polarizable embedding multiscale modeling without compromising the accuracy. The results are promising for the development of general embedding parameters for biomolecules, where the reduction in computational cost can be considerable.

  18. Observational signatures of anisotropic inflationary models

    CERN Document Server

    Ohashi, Junko; Tsujikawa, Shinji

    2013-01-01

    We study observational signatures of two classes of anisotropic inflationary models in which an inflaton field couples to (i) a vector kinetic term F_{mu nu}F^{mu nu} and (ii) a two-form kinetic term H_{mu nu lambda}H^{mu nu lambda}. We compute the corrections from the anisotropic sources to the power spectrum of gravitational waves as well as the two-point cross correlation between scalar and tensor perturbations. The signs of the anisotropic parameter g_* are different depending on the vector and the two-form models, but the statistical anisotropies generally lead to a suppressed tensor-to-scalar ratio r and a smaller scalar spectral index n_s in both models. In the light of the recent Planck bounds of n_s and r, we place observational constraints on several different inflaton potentials such as those in chaotic and natural inflation in the presence of anisotropic interactions. In the two-form model we also find that there is no cross correlation between scalar and tensor perturbations, while in the vector ...

  19. Spin Wave Theory of Strongly Anisotropic Magnets

    DEFF Research Database (Denmark)

    Lindgård, Per-Anker

    1977-01-01

    A strong anisotropy gives rise to a non-spherical precession of the spins with different amplitudes in the x and y directions. The highly anharmonic exchange interaction thereby becomes effectively anisotropic. The possibility of detecting a genuine two-ion anisotropy is discussed, and comments a...

  20. ANISOTROPIC PARABOLIC EQUATIONS WITH MEASURE DATA

    Institute of Scientific and Technical Information of China (English)

    Li Fengquan; Zhao Huixiu

    2001-01-01

    In this paper, we prove the existence of solutions to anisotropic parabolic equations with right hand side term in the bounded Radon measure M(Q) and the initial condition in M(Ω) or in Lm space (with m "small").

  1. Orphan-Free Anisotropic Voronoi Diagrams

    CERN Document Server

    Canas, Guillermo D

    2011-01-01

    We describe conditions under which an appropriately-defined anisotropic Voronoi diagram of a set of sites in Euclidean space is guaranteed to be composed of connected cells in any number of dimensions. These conditions are natural for problems in optimization and approximation, and algorithms already exist to produce sets of sites that satisfy them.

  2. Anisotropic Interactions between Cold Rydberg Atoms

    Science.gov (United States)

    2015-09-28

    AFRL-AFOSR-CL-TR-2015-0002 Anisotropic interactions between cold Rydberg atoms Luis Marcassa INSTITUTO DE FISICA DE SAO CARLOS Final Report 09/28...problem with the report +551633739806 Organization / Institution name Instituto de Fisica de Sao Carlos Grant/Contract Title The full title of the

  3. Frontiers in Anisotropic Shock-Wave Modeling

    Science.gov (United States)

    2012-02-01

    contact info: Tel.: +44 07840355383, Fax: +44 (0) 1234 758217. Studies of anisotropic materials and the discovery of various novel and unexpected phenomena...19 Figure 4. The Kevlar ...Epoxy IFPT simulated and experimental back surface velocities for 572, 788, and 1015 m/s. The experimental data Kevlar /Epoxy materials recovered after

  4. Surface instabilities during straining of anisotropic materials

    DEFF Research Database (Denmark)

    Legarth, Brian Nyvang; Richelsen, Ann Bettina

    2006-01-01

    The development of instabilities in traction-free surfaces is investigated numerically using a unit cell model. Full finite strain analyses are conducted using isotropic as well as anisotropic yield criteria and both plane strain tension and compression are considered. In the load range of tension...

  5. The Kepler Problem with Anisotropic Perturbations

    CERN Document Server

    Diacu, Florin; Santoprete, Manuele

    2009-01-01

    We study a 2-body problem given by the sum of the Newtonian potential and an anisotropic perturbation that is a homogeneous function of degree $-\\beta$, $\\beta\\ge 2$. For $\\beta>2$, the sets of initial conditions leading to collisions/ejections and the one leading to escapes/captures have positive measure. For $\\beta>2$ and $\\beta\

  6. A discrete anisotropic model for Scheibe aggregates

    Directory of Open Access Journals (Sweden)

    O. Bang

    1991-05-01

    Full Text Available A discrete anisotropic nonlinear model for the dynamics of Scheibe aggregates is investigated. The collapse of the collective excitations found by Möbius and Kuhn is described as a shrinking ring wave, which is eventually absorbed by an acceptor molecule. An optimal acceptor loss is found.

  7. Anisotropic lithium ion migration in LiFePO4

    Science.gov (United States)

    Park, S. B.; Park, C. K.; Hwang, J. T.; Cho, W. I.; Jang, H.

    2011-12-01

    An anisotropic behavior of lithium ion migration in LiFePO4 is investigated using the cathode particles after chemical delithiation. A phase contrast of a LiFePO4 particle validating the directional property is also found. It suggests that the lithium ion migration path is limited to the [010] direction and the phase boundary between LiFePO4 and FePO4 is perpendicular [010]. The symmetric phase boundary inside the LiFePO4 particle is contrary to the non-directional core-shell model reported by others. The molecular dynamics simulation confirms the crystallographic direction with the lowest energy for lithium ion migration.

  8. Relativistic many-body calculation of energies, lifetimes, polarizabilities, blackbody radiative shift, and hyperfine constants in Lu2 +

    Science.gov (United States)

    Safronova, U. I.; Safronova, M. S.; Johnson, W. R.

    2016-09-01

    Energy levels of 30 low-lying states of Lu2 + and allowed electric-dipole matrix elements between these states are evaluated using a relativistic all-order method in which all single, double, and partial triple excitations of Dirac-Fock wave functions are included to all orders of perturbation theory. Matrix elements are critically evaluated for their accuracy and recommended values of the matrix elements are given together with uncertainty estimates. Line strengths, transition rates, and lifetimes of the metastable 5 d3 /2 and 5 d5 /2 states are calculated. Recommended values are given for static polarizabilities of the 6 s , 5 d , and 6 p states and tensor polarizabilities of the 5 d and 6 p3 /2 states. Uncertainties of the polarizability values are estimated in all cases. The blackbody radiation shift of the 6 s1 /2-5 d5 /2 transition frequency of the Lu2 + ion is calculated with the aid of the recommended scalar polarizabilities of the 6 s1 /2 and 5 d5 /2 states. Finally, A and B hyperfine constants are determined for states of 2+175Lu with n ≤9 . This work provides recommended values of transition matrix elements, polarizabilities, and hyperfine constants of Lu2 +, critically evaluated for accuracy, for benchmark tests of high-precision theoretical methodology and planning of future experiments.

  9. A refined polarizable water model for the coarse-grained MARTINI force field with long-range electrostatic interactions

    Science.gov (United States)

    Michalowsky, Julian; Schäfer, Lars V.; Holm, Christian; Smiatek, Jens

    2017-02-01

    We present a refined version of the polarizable Martini water model - coined refPOL - designed specifically for the use with long-range electrostatics. The refPOL model improves the agreement with the experimentally measured dielectric constant and the mass density of water at room temperature compared to the original polarizable Martini water force field when particle mesh Ewald electrostatics are employed. Our study reveals that the model remains applicable with various commonly used settings for the non-bonded interactions, including reaction field electrostatics. The oil/water partitioning behavior of uncharged Martini bead types is thoroughly investigated: Lennard-Jones interactions between the refPOL model and the remaining Martini beads are adjusted to reproduce the hydration free energies obtained with the original polarizable water model, while free energies of solvation in apolar media remain unchanged. The cross-interactions with charged bead types are parameterized to agree with the experimentally observed area per lipid of a fully solvated dipalmitoylphosphatidylcholine bilayer. We additionally verify the model by analyzing the potentials of mean force between different sample pairs in refPOL water and comparing the results to reference data obtained using the original polarizable Martini water model as well as fully atomistic simulations. Based on the results, we suggest to replace the original polarizable Martini water model with the new refPOL model for future applications.

  10. Quantum corrections to the polarizability and dephasing in isolated disordered metals

    Science.gov (United States)

    Treiber, M.; Ostrovsky, P. M.; Yevtushenko, O. M.; von Delft, J.; Lerner, I. V.

    2013-07-01

    We study the quantum corrections to the polarizability of isolated metallic mesoscopic systems using the loop expansion in diffusive propagators. We show that the difference between connected (grand-canonical ensemble) and isolated (canonical ensemble) systems appears only in subleading terms of the expansion, and can be neglected if the frequency of the external field, ω, is of the order of (or even slightly smaller than) the mean level spacing, Δ. If ω≪Δ, the two-loop correction becomes important. We calculate it by systematically evaluating the ballistic parts (the Hikami boxes) of the corresponding diagrams and exploiting electroneutrality. Our theory allows one to take into account a finite dephasing rate, γ, generated by electron interactions, and it is complementary to the nonperturbative results obtained from a combination of random matrix theory (RMT) and the σ-model, valid at γ→0. Remarkably, we find that the two-loop result for isolated systems with moderately weak dephasing, γ˜Δ, is similar to the result of the RMT+σ-model even in the limit ω→0. For smaller γ, we discuss the possibility to interpolate between the perturbative and the nonperturbative results. We compare our results for the temperature dependence of the polarizability of isolated rings to the experimental data of Deblock [Phys. Rev. Lett.PRLTAO0031-900710.1103/PhysRevLett.84.5379 84, 5379 (2000); Phys. Rev. BPRBMDO1098-012110.1103/PhysRevB.65.075301 65, 075301 (2002)], and we argue that the elusive 0D regime of dephasing might have manifested itself in the observed magneto-oscillations. Besides, we thoroughly discuss possible future measurements of the polarizability, which could aim to reveal the existence of 0D dephasing and the role of the Pauli blocking at small temperatures.

  11. The description for the spin polarizabilities of hadrons based on the covariant Lagrangian

    CERN Document Server

    Belousova, S A

    2000-01-01

    On the basis of the correspondence principle between the relativistic moving medium electrodynamics and relativistic quantum field theory the covariant Lagrangian of the electromagnetic field interaction with the polarized spin particles have been obtained. This Lagrangian satisfies the main relativistic quantum field theory requirements and contains four independent covariant spin structures, which have particular physical meaning. It is shown that the spin polarizabilities give the contribution to the amplitude for Compton scattering on the spin-1/2 hadron in the ${\\cal O}(\\omega^3)$.

  12. Electric dipole polarizabilities of Rydberg states of alkali-metal atoms

    Science.gov (United States)

    Yerokhin, V. A.; Buhmann, S. Y.; Fritzsche, S.; Surzhykov, A.

    2016-09-01

    Calculations of the static electric-dipole scalar and tensor polarizabilities are presented for two alkali-metal atoms, Rb and Cs, for the n S , n P½,3 /2 , and n D3 /2 ,5 /2 states with large principal quantum numbers up to n =50 . The calculations are performed within an effective one-electron approximation, based on the Dirac-Fock Hamiltonian with a semiempirical core-polarization potential. The obtained results are compared with those from a simpler semiempirical approach and with available experimental data.

  13. Validation of PM6 & PM7 semiempirical methods on polarizability calculations

    Energy Technology Data Exchange (ETDEWEB)

    Praveen, P. A.; Babu, R. Ramesh, E-mail: rampap2k@yahoo.co.in [Crystal Growth and Thin film Laboratory, Department of Physics, Bharathidasan University, Tiruchirappalli-620024, Tamilnadu (India); Ramamurthi, K. [Department of Physics and Nanotechnology, Faculty of Engineering and Technology, SRM University, Kattankulathur – 603 203, Tamil Nadu (India)

    2015-06-24

    Modern semiempirical methods such as PM6 and PM7 are often used to explore the electronic structure dependent properties of molecules. In this work we report the evaluation of PM6 and PM7 methods towards linear and nonlinear optical polarizability calculations for different molecules and solid nanoclusters. The results are compared with reported experimental results as well as theoretical results from other high level theories for the same systems. It is found that both methods produce accurate results for small molecules and the accuracy increases with the increase in asymmetry of the medium sized organic molecules and accuracy reduces for solid nanoclusters.

  14. Polarizable Embedding Based on Multiconfigurational Methods: Current Developments and the Road Ahead

    DEFF Research Database (Denmark)

    Hedegård, Erik D.; Jensen, H. J. A.; Kongsted, J.

    2014-01-01

    This perspective gives a brief overview of recent developments within the polarizable embedding (PE) method - a multiscale approach developed over the last years. In particular, we are concerned with a recent coupling of the PE method to a multiconfiguration self-consistent field (MCSCF) code....... Current applications and target systems are outlined, and methods to incorporate dynamical correlation are discussed. With respect to dynamical correlation, the focus is on perturbative treatments as well as a range-separated multiconfigurational hybrid between MCSCF and density functional theory (MC...

  15. Analytical First and Second Derivatives for a Fully Polarizable QM/Classical Hamiltonian.

    Science.gov (United States)

    Lipparini, Filippo; Cappelli, Chiara; Scalmani, Giovanni; De Mitri, Nicola; Barone, Vincenzo

    2012-11-13

    In this work, we present the derivation and implementation of analytical first and second derivatives for a fully polarizable QM/MM/PCM energy functional. First derivatives with respect to both QM- and MM-described nuclear coordinates and electric perturbations are derived and implemented, and some preliminary application is shown. Analytical second derivatives with respect to nuclear and electric perturbations are then derived, and some numerical test is presented both for a solvated system and for a cromophore embedded in a biological matrix.

  16. Applications of the polarizability model to various displacive-type ferroelectric systems

    Science.gov (United States)

    Bussmann-Holder, A.; Bilz, H.; Benedek, G.

    1989-05-01

    We apply the theory of ferroelectricity in the framework of the polarizability model, which has been presented in a previous paper, to various classes of displacive-type ferroelectrics. We show that the experimental data of temperature-dependent quantities like soft-mode frequencies and dielectric constants can be well reproduced using a very limited set of parameters. We present results for ABO3 perovskites, IV-VI compounds, SbSI, K2SeO4, hydrogen-bonded ferroelectrics, antiferroelectric compounds, and their mixed isostructural ferroelectrics.

  17. Ion Transfer Voltammetry Associated with Two Polarizable Interfaces Within Water and Moderately Hydrophobic Ionic Liquid Systems

    DEFF Research Database (Denmark)

    Gan, Shiyu; Zhou, Min; Zhang, Jingdong;

    2013-01-01

    An electrochemical system composed of two polarizable interfaces (the metallic electrode|water and water|ionic liquid interfaces), namely two‐polarized‐interface (TPI) technique, has been proposed to explore the ion transfer processes between water and moderately hydrophobic ionic liquids (W...... to an extremely narrow polarized potential window (ppw) caused by these moderately hydrophobic ionic components. In this article, we show that TPI technique has virtually eliminated the ppw limitation based on a controlling step of concentration polarization at the electrode|water interface. With the aid...

  18. Electric field gradient, generalized Sternheimer shieldings and electric field gradient polarizabilities by multiconfigurational SCF response

    Science.gov (United States)

    Rizzo, Antonio; Ruud, Kenneth; Helgaker, Trygve; Jaszuński, Michał

    1998-08-01

    The electric field gradient (EFG) at the nuclei, the generalized Sternheimer shielding constants and the EFG electric dipole polarizabilities are computed for eight small molecules employing multiconfigurational self-consistent field wave functions and the corresponding linear and quadratic response functions. The molecules studied are H2, N2, CO, HF, C2H2, HCl, HCN, and HNC, all of which are linear. For the hydrogen molecule, full configuration-interaction results for the properties are also reported. The dependence of the computed quantities on the basis set and the electron-correlation treatment is analyzed.

  19. Views on the Anisotropic Nature of Ilva Valley Region

    Directory of Open Access Journals (Sweden)

    GABRIELA-ALINA MUREŞAN

    2012-01-01

    Full Text Available There are two concepts important for the authors of this article: anisotropic region and anisotropic space. Anisotropic region is defined by A. Dauphiné, the geographer (-mathematician, as a territorial unit whose structure results from the organisation of space along one or more axes. From the point of view of a territorial system, this type of region has some characteristics which differentiate it both from the homogeneous region and from the polarised one. These specificities have been analysed for Ilva Valley. The region of Ilva Valley is formed along the morphological axis represented by the Ilva River. The aim is to identify these specificities or their absence within this region. In this way we can determine whether this region is an anisotropic one or just an anisotropic space, namely whether it can be considered as evolving towards an anisotropic region, not yet complying with all characteristics of anisotropic regions.

  20. Nonlinear Optical Properties of XPh4 (X = B-, C, N+, P+): A New Class of Molecules with a Negative Third-Order Polarizability

    KAUST Repository

    Gieseking, Rebecca L.

    2015-06-22

    Organic π-conjugated materials have been widely used for a variety of nonlinear optical (NLO) applications. Molecules with negative real components Re(γ) of the third-order polarizability, which leads to nonlinear refraction in macroscopic systems, have important benefits for several NLO applications. However, few organic systems studied to date have negative Re(γ) in the long wavelength limit, and all inorganic materials show positive nonlinear refraction in this limit. Here, we introduce a new class of molecules of the form X(C6H5)4, where X = B-, C, N+, and P+, that have negative Re(γ). The molecular mechanism for the NLO properties in these systems is very different from those in typical linear conjugated systems: these systems have a band of excited states involving single-electron excitations within the π-system, several of which have significant coupling to the ground state. Thus, Re(γ) cannot be understood in terms of a simplified essential-state model and must be analyzed in the context of the full sum-over-states expression. Although Re(γ) is significantly smaller than that of other commonly-studied NLO chromophores, the introduction of a new molecular architecture offering the potential for a negative Re(γ) introduces new avenues of molecular design for NLO applications.

  1. Parallelization of the integral equation formulation of the polarizable continuum model for higher-order response functions

    Science.gov (United States)

    Ferrighi, Lara; Frediani, Luca; Fossgaard, Eirik; Ruud, Kenneth

    2006-10-01

    We present a parallel implementation of the integral equation formalism of the polarizable continuum model for Hartree-Fock and density functional theory calculations of energies and linear, quadratic, and cubic response functions. The contributions to the free energy of the solute due to the polarizable continuum have been implemented using a master-slave approach with load balancing to ensure good scalability also on parallel machines with a slow interconnect. We demonstrate the good scaling behavior of the code through calculations of Hartree-Fock energies and linear, quadratic, and cubic response function for a modest-sized sample molecule. We also explore the behavior of the parallelization of the integral equation formulation of the polarizable continuum model code when used in conjunction with a recent scheme for the storage of two-electron integrals in the memory of the different slaves in order to achieve superlinear scaling in the parallel calculations.

  2. Influence of vibrations and rotations of diatomic molecules on their physical properties: I. Dipole moment and static dipole polarizability

    Science.gov (United States)

    Loukhovitski, Boris I.; Sharipov, Alexander S.; Starik, Alexander M.

    2016-06-01

    Electronic dipole moment and static polarizability functions for some diatomic molecules (H2, N2, O2, NO, OH, CO, CH, HF and HCl) that are important for combustion and atmospheric chemistry are calculated by using ab initio methods over a broad range of internuclear distances. Using the ab initio calculated data on the electric properties and potential energy functions, the effective values of dipole moment and static polarizability as well as the energy levels of these molecules in individual vibrational and rotational states until the dissociation threshold are determined. It is revealed that, for the ground electronic states of molecules under study, the excitation of molecule vibrations can affect the averaged dipole moment and static polarizability substantially, whereas the effect of excitation of the rotational states is less pronounced.

  3. Polarizable simulations with second order interaction model (POSSIM) force field: developing parameters for protein side-chain analogues.

    Science.gov (United States)

    Li, Xinbi; Ponomarev, Sergei Y; Sa, Qina; Sigalovsky, Daniel L; Kaminski, George A

    2013-05-30

    A previously introduced polarizable simulations with second-order interaction model (POSSIM) force field has been extended to include parameters for small molecules serving as models for peptide and protein side-chains. Parameters have been fitted to permit reproducing many-body energies, gas-phase dimerization energies, and geometries and liquid-phase heats of vaporization and densities. Quantum mechanical and experimental data have been used as the target for the fitting. The POSSIM framework combines accuracy of a polarizable force field and computational efficiency of the second-order approximation of the full-scale induced point dipole polarization formalism. The resulting parameters can be used for simulations of the parameterized molecules themselves or their analogues. In addition to this, these force field parameters are currently being used in further development of the POSSIM fast polarizable force field for proteins.

  4. Calculation of nonlinear optical properties of molecular clusters

    Energy Technology Data Exchange (ETDEWEB)

    Yartsev, V. M.; Marcano O, A. [Instituto Venezolano de Investigaciones Cientificas, Caracas (Venezuela)

    2001-03-01

    Effects of electronic correlation and electron-intramolecular vibration coupling on the non-linear optical properties are studied. The Hubbard Hamiltonian is used for explicit treatment of electronic correlation in molecular dimmer. The static polarizability and the static second hyper polarizability {gamma} are calculated and their dependences on the model parameters are analyzed. The role of interaction between ion-radical complexes is considered within the model of two parallel dimers. [Spanish] Se estudian los efectos de correlacion y el acoplamiento del electron con las vibraciones moleculares sobre las propiedades opticas no lineales de agregados moleculares. Se utiliza un hamiltoniano de tipo Hubbard para el tratamiento explicito de la correlacion electronica en un dimero molecular. Se calculan la polarizabilidad estatica {alpha} y la hiperpolarizabilidad de segundo orden {gamma} al igual que se analizan sus dependencias de los parametros del modelo. Se estudia ademas el papel de la interaccion entre complejos ino-radical dentro del modelo de dos dimeros paralelos.

  5. Time Delay in Molecular Photoionization

    OpenAIRE

    Hockett, P.; Frumker, E.; Villeneuve, D M; Corkum, P. B.

    2015-01-01

    Time-delays in the photoionization of molecules are investigated. As compared to atomic ionization, the time-delays expected from molecular ionization present a much richer phenomenon, with a strong spatial dependence due to the anisotropic nature of the molecular scattering potential. We investigate this from a scattering theory perspective, and make use of molecular photoionization calculations to examine this effect in representative homonuclear and hetronuclear diatomic molecules, nitroge...

  6. Designing novel anisotropic lenses with transformation optics

    Science.gov (United States)

    Jiang, Wei Xiang; Bao, Di; Cui, Tie Jun

    2016-04-01

    Transformation optics (TO), based on the formally invariant property of Maxwell’s equations, has provided a powerful strategy to design anisotropic or nearly-isotropic devices, in both time-varied and static fields. In this paper, we present and investigate the negative refraction or reflection phenomena by positive-index anisotropic materials based on transformation-optics design. First, we propose and design an inhomogeneous transformed planar lens, in which we will show the negative-refraction-like properties of transformation media. Secondly, we present a homogeneous transformed lens based on linear spatial transformation, in which we will reveal the negative-reflection properties of positive transformation media. Both transformed lenses have unusual properties which are different from those in natural materials.

  7. Observation of an Anisotropic Wigner Crystal

    Science.gov (United States)

    Liu, Yang; Hasdemir, S.; Pfeiffer, L. N.; West, K. W.; Baldwin, K. W.; Shayegan, M.

    2016-09-01

    We report a new correlated phase of two-dimensional charged carriers in high magnetic fields, manifested by an anisotropic insulating behavior at low temperatures. It appears in a large range of low Landau level fillings 1 /3 ≲ν ≲2 /3 in hole systems confined to wide GaAs quantum wells when the sample is tilted in magnetic field to an intermediate angle. The parallel field component (B∥) leads to a crossing of the lowest two Landau levels, and an elongated hole wave function in the direction of B∥. Under these conditions, the in-plane resistance exhibits an insulating behavior, with the resistance along B∥ about 10 times smaller than the resistance perpendicular to B∥. We interpret this anisotropic insulating phase as a two-component, striped Wigner crystal.

  8. Anisotropic Spin Splitting in Step Quantum Wells

    Institute of Scientific and Technical Information of China (English)

    HAO Ya-Fei; CHEN Yong-Hai; HAO Guo-Dong; WANG Zhan-Guo

    2009-01-01

    By the method of finite difference,the anisotropic spin splitting of the Alx Ga1-x As/GaAs/Aly Ga1-y As/Alx Ga1-x As step quantum wells (QWs) are theoretically investigated considering the interplay of the bulk inversion asymmetry and structure inversion asymmetry induced by step quantum well structure and external electric field.We demonstrate that the anisotropy of the total spin splitting can be controlled by the shape of the QWs and the external electric field.The interface related Rashba effect plays an important effect on the anisotropic spin splitting by influencing the magnitude of the spin splitting and the direction of electron spin.The Rashba spin splitting presents in the step quantum wells due to the interface related Rashba effect even without external electric field or magnetic field.

  9. Bond diluted anisotropic quantum Heisenberg model

    Energy Technology Data Exchange (ETDEWEB)

    Akıncı, Ümit, E-mail: umit.akinci@deu.edu.tr

    2013-10-15

    Effects of the bond dilution on the critical temperatures, phase diagrams and the magnetization behaviors of the isotropic and anisotropic quantum Heisenberg model have been investigated in detail. For the isotropic case, bond percolation threshold values have been determined for several numbers of two (2D) and three (3D) dimensional lattices. In order to investigate the effect of the anisotropy in the exchange interaction on the results obtained for the isotropic model, a detailed investigation has been made on a honeycomb lattice. Some interesting results, such as second order reentrant phenomena in the phase diagrams have been found. - Highlights: • Anisotropic quantum Heisenberg model with bond dilution investigated. • Bond percolation threshold values given for 2D and 3D lattices in isotropic case. • Phase diagrams and ground state magnetizations investigated in detail. • Variation of the bond percolation threshold values with anisotropy determined.

  10. Rainbow metric from quantum gravity: anisotropic cosmology

    CERN Document Server

    Assanioussi, Mehdi

    2016-01-01

    In this paper we present a construction of effective cosmological models which describe the propagation of a massive quantum scalar field on a quantum anisotropic cosmological spacetime. Each obtained effective model is represented by a rainbow metric in which particles of distinct momenta propagate on different classical geometries. Our analysis shows that upon certain assumptions and conditions on the parameters determining such anisotropic models, we surprisingly obtain a unique deformation parameter $\\beta$ in the modified dispersion relation of the modes. Hence inducing an isotropic deformation despite the general starting considerations. We then ensure the recovery of the dispersion relation realized in the isotropic case, studied in [arXiv:1412.6000], when some proper symmetry constraints are imposed, and we estimate the value of the deformation parameter for this case in loop quantum cosmology context.

  11. Rainbow metric from quantum gravity: Anisotropic cosmology

    Science.gov (United States)

    Assanioussi, Mehdi; Dapor, Andrea

    2017-03-01

    In this paper we present a construction of effective cosmological models which describe the propagation of a massive quantum scalar field on a quantum anisotropic cosmological spacetime. Each obtained effective model is represented by a rainbow metric in which particles of distinct momenta propagate on different classical geometries. Our analysis shows that upon certain assumptions and conditions on the parameters determining such anisotropic models, we surprisingly obtain a unique deformation parameter β in the modified dispersion relation of the modes, hence, inducing an isotropic deformation despite the general starting considerations. We then ensure the recovery of the dispersion relation realized in the isotropic case, studied in [M. Assanioussi, A. Dapor, and J. Lewandowski, Phys. Lett. B 751, 302 (2015), 10.1016/j.physletb.2015.10.043], when some proper symmetry constraints are imposed, and we estimate the value of the deformation parameter for this case in loop quantum cosmology context.

  12. On Cracking of Charged Anisotropic Polytropes

    CERN Document Server

    Azam, M

    2016-01-01

    Recently in \\cite{34}, the role of electromagnetic field on the cracking of spherical polytropes has been investigated without perturbing charge parameter explicitly. In this study, we have examined the occurrence of cracking of anisotropic spherical polytropes through perturbing parameters like anisotropic pressure, energy density and charge. We consider two different types of polytropes in this study. We discuss the occurrence of cracking in two different ways $(i)$ by perturbing polytropic constant, anisotropy and charge parameter $(ii)$ by perturbing polytropic index, anisotropy and charge parameter for each case. We conclude that cracking appears for a wide range of parameters in both cases. Also, our results are reduced to \\cite{33} in the absence of charge.

  13. Anisotropic dark energy and CMB anomalies

    CERN Document Server

    Battye, Richard

    2009-01-01

    We investigate the breaking of global statistical isotropy caused by a dark energy component with an energy-momentum tensor which has point symmetry, that could represent a cubic or hexagonal crystalline lattice. In such models Gaussian, adiabatic initial conditions created during inflation can lead to anisotropies in the cosmic microwave background whose spherical harmonic coefficients are correlated, contrary to the standard assumption. We develop an adaptation of the line of sight integration method that can be applied to models where the background energy-momentum tensor is isotropic, but whose linearized perturbations are anisotropic. We then show how this can be applied to the cases of cubic and hexagonal symmetry. We compute quantities which show that such models are indistinguishable from isotropic models even in the most extreme parameter choices, in stark contrast to models with anisotropic initial conditions based on inflation. The reason for this is that the dark energy based models contribute to ...

  14. Anisotropic permeability in deterministic lateral displacement arrays

    CERN Document Server

    Vernekar, Rohan; Loutherback, Kevin; Morton, Keith; Inglis, David

    2016-01-01

    We investigate anisotropic permeability of microfluidic deterministic lateral displacement (DLD) arrays. A DLD array can achieve high-resolution bimodal size-based separation of micro-particles, including bioparticles such as cells. Correct operation requires that the fluid flow remains at a fixed angle with respect to the periodic obstacle array. We show via experiments and lattice-Boltzmann simulations that subtle array design features cause anisotropic permeability. The anisotropy, which indicates the array's intrinsic tendency to induce an undesired lateral pressure gradient, can lead to off-axis flows and therefore local changes in the critical separation size. Thus, particle trajectories can become unpredictable and the device useless for the desired separation duty. We show that for circular posts the rotated-square layout, unlike the parallelogram layout, does not suffer from anisotropy and is the preferred geometry. Furthermore, anisotropy becomes severe for arrays with unequal axial and lateral gaps...

  15. Comparing anisotropic displacement parameters in protein structures.

    Science.gov (United States)

    Merritt, E A

    1999-12-01

    The increasingly widespread use of synchrotron-radiation sources and cryo-preparation of samples in macromolecular crystallography has led to a dramatic increase in the number of macromolecular structures determined at atomic or near-atomic resolution. This permits expansion of the structural model to include anisotropic displacement parameters U(ij) for individual atoms. In order to explore the physical significance of these parameters in protein structures, it is useful to be able to compare quantitatively the electron-density distribution described by the refined U(ij) values associated with corresponding crystallographically independent atoms. This paper presents the derivation of an easily calculated correlation coefficient in real space between two atoms modeled with anisotropic displacement parameters. This measure is used to investigate the degree of similarity between chemically equivalent but crystallographically independent atoms in the set of protein structural models currently available from the Protein Data Bank.

  16. Anisotropic silica mesostructures for DNA encapsulation

    Indian Academy of Sciences (India)

    Aparna Ganguly; Ashok K Ganguli

    2013-04-01

    The encapsulation of biomolecules in inert meso or nanostructures is an important step towards controlling drug delivery agents. Mesoporous silica nanoparticles (MSN) are of immense importance owing to their high surface area, large pore size, uniform particle size and chemical inertness. Reverse micellar method with CTAB as the surfactant has been used to synthesize anisotropic mesoporous silica materials. We have used the anisotropic silica nanostructures for DNA encapsulation studies and observed a loading capacity of ∼8 g mg-1 of the sample. On functionalizing the pores of silica with amine group, the amount of DNA loaded on the rods decreases which is due to a reduction in the pore size upon grafting of amine groups.

  17. Dynamics of anisotropic f(R) cosmology

    CERN Document Server

    Leon, Genly

    2010-01-01

    We construct general anisotropic cosmological scenarios governed by an f(R) gravitational sector. Focusing then on Kantowski-Sachs geometries in the case of $R^n$-gravity we perform a detailed phase-space analysis. We find that at late times the universe can result to a state of accelerating expansion, and additionally, for a particular n-range (2anisotropic geometries in modified gravitational frameworks present radically different cosmological behaviors comparing to the simple isotropic scenarios.

  18. Anomalous anisotropic magnetoresistance effects in graphene

    Directory of Open Access Journals (Sweden)

    Yiwei Liu

    2014-09-01

    Full Text Available We investigate the effect of external stimulus (temperature, magnetic field, and gases adsorptions on anisotropic magnetoresistance (AMR in multilayer graphene. The graphene sample shows superlinear magnetoresistance when magnetic field is perpendicular to the plane of graphene. A non-saturated AMR with a value of −33% is found at 10 K under a magnetic field of 7 T. It is surprisingly to observe that a two-fold symmetric AMR at high temperature is changed into a one-fold one at low temperature for a sample with an irregular shape. The anomalous AMR behaviors may be understood by considering the anisotropic scattering of carriers from two asymmetric edges and the boundaries of V+(V- electrodes which serve as active adsorption sites for gas molecules at low temperature. Our results indicate that AMR in graphene can be optimized by tuning the adsorptions, sample shape and electrode distribution in the future application.

  19. Calculation of the electric field gradients, generalized Sternheimer shielding constants, and electric-field-gradient polarizabilities for ten small molecules

    Science.gov (United States)

    Bishop, David M.; Cybulski, sławomir M.

    1994-05-01

    Electric field gradients, generalized Sternheimer shielding constants, and electric-field-gradient polarizabilities are calculated for H2, N2, F2, HF, HCl, CO, HCN, HNC, H2O, and NH3. The calculations are performed at both the Hartree-Fock and second order Møller-Plesset levels of approximation using large basis sets. For most of these molecules this is the first time that the shielding constants and electric field gradient polarizabilities have been determined. Electron correlation is generally found to be a significant factor.

  20. Limiting assumptions in molecular modeling: electrostatics.

    Science.gov (United States)

    Marshall, Garland R

    2013-02-01

    Molecular mechanics attempts to represent intermolecular interactions in terms of classical physics. Initial efforts assumed a point charge located at the atom center and coulombic interactions. It is been recognized over multiple decades that simply representing electrostatics with a charge on each atom failed to reproduce the electrostatic potential surrounding a molecule as estimated by quantum mechanics. Molecular orbitals are not spherically symmetrical, an implicit assumption of monopole electrostatics. This perspective reviews recent evidence that requires use of multipole electrostatics and polarizability in molecular modeling.

  1. Polarizabilities and tune-out wavelengths of the hyperfine ground states of $^{87,85}$Rb

    CERN Document Server

    Wang, Xia; Xie, Lu-You; Zhang, Deng-Hong; Dong, Chen-Zhong

    2016-01-01

    The static and dynamic polarizabilities, and the tune-out wavelengths of the ground state of Rb and the hyperfine ground states of $^{87, 85}$Rb have been calculated by using relativistic configuration interaction plus core polarization(RCICP) approach. It is found that the first primary tune-out wavelengths of the $ 5s_{1/2}, F=1, 2 $ states of $ ^{87}$Rb are 790.018187(193) nm and 790.032602(193) nm severally, where the calculated result for the $ 5s_{1/2}, F=2 $ state is in good agreement with the latest high-precision measurement 790.032388(32) nm [Phys. Rev. A 92, 052501 (2015)]. Similarly, the first primary tune-out wavelengths of the $ 5s_{1/2}, F=2, 3 $ states of $^{85}$Rb are 790.023515(218) nm and 790.029918(218) nm respectively. Furthermore, the tune-out wavelengths for the different magnetic sublevels $ M_{F}$ of each hyperfine level $F$ are also determined by considering the contributions of tensor polarizabilities.

  2. Evaluating Parametrization Protocols for Hydration Free Energy Calculations with the AMOEBA Polarizable Force Field.

    Science.gov (United States)

    Bradshaw, Richard T; Essex, Jonathan W

    2016-08-09

    Hydration free energy (HFE) calculations are often used to assess the performance of biomolecular force fields and the quality of assigned parameters. The AMOEBA polarizable force field moves beyond traditional pairwise additive models of electrostatics and may be expected to improve upon predictions of thermodynamic quantities such as HFEs over and above fixed-point-charge models. The recent SAMPL4 challenge evaluated the AMOEBA polarizable force field in this regard but showed substantially worse results than those using the fixed-point-charge GAFF model. Starting with a set of automatically generated AMOEBA parameters for the SAMPL4 data set, we evaluate the cumulative effects of a series of incremental improvements in parametrization protocol, including both solute and solvent model changes. Ultimately, the optimized AMOEBA parameters give a set of results that are not statistically significantly different from those of GAFF in terms of signed and unsigned error metrics. This allows us to propose a number of guidelines for new molecule parameter derivation with AMOEBA, which we expect to have benefits for a range of biomolecular simulation applications such as protein-ligand binding studies.

  3. Dynamic polarizabilities and related properties of clock states of ytterbium atom

    CERN Document Server

    Dzuba, V A

    2009-01-01

    We carry out relativistic many-body calculations of the static and dynamic dipole polarizabilities of the ground $6s^2 ^1S_0$ and the first excited $6s6p ^3P^o_0$ states of Yb. With these polarizabilities, we compute several properties of Yb relevant to optical lattice clocks operating on the $6s^2 ^1S_0 - 6s6p ^3P^o_0$ transition. We determine (i) the first four {\\em magic} wavelengths of the laser field for which the frequency of the clock transition is insensitive to the laser intensity. While the first magic wavelength is known, we predict the second, the third and the forth magic wavelengths to be 551 nm, 465 nm, and 413 nm. (ii) We reevaluate the effect of black-body radiation on the frequency of the clock transition, the resulting clock shift at $T=300 \\mathrm{K}$ being $-1.41(17)$ Hz. (iii) We compute long-range interatomic van der Waals coefficients (in a.u.) $C_6(6s^2 ^1S_0 +6s^2 ^1S_0) = 1909(160)$, $C_6(6s^2 ^1S_0 + 6s6p ^3P_0) =2709(338) $, and $C_6(6s6p ^3P_0 + 6s6p ^3P_0) =3886(360) $. Finally,...

  4. Polarizable empirical force field for acyclic polyalcohols based on the classical Drude oscillator.

    Science.gov (United States)

    He, Xibing; Lopes, Pedro E M; Mackerell, Alexander D

    2013-10-01

    A polarizable empirical force field for acyclic polyalcohols based on the classical Drude oscillator is presented. The model is optimized with an emphasis on the transferability of the developed parameters among molecules of different sizes in this series and on the condensed-phase properties validated against experimental data. The importance of the explicit treatment of electronic polarizability in empirical force fields is demonstrated in the cases of this series of molecules with vicinal hydroxyl groups that can form cooperative intra- and intermolecular hydrogen bonds. Compared to the CHARMM additive force field, improved treatment of the electrostatic interactions avoids overestimation of the gas-phase dipole moments resulting in significant improvement in the treatment of the conformational energies and leads to the correct balance of intra- and intermolecular hydrogen bonding of glycerol as evidenced by calculated heat of vaporization being in excellent agreement with experiment. Computed condensed phase data, including crystal lattice parameters and volumes and densities of aqueous solutions are in better agreement with experimental data as compared to the corresponding additive model. Such improvements are anticipated to significantly improve the treatment of polymers in general, including biological macromolecules.

  5. Dynamic polarizability of tungsten atoms reconstructed from fast electrical explosion of fine wires in vacuum

    Science.gov (United States)

    Sarkisov, G. S.; Rosenthal, S. E.; Struve, K. W.

    2016-10-01

    Nanosecond electrical explosion of fine metal wires in vacuum generates calibrated, radially expanded gas cylinders of metal atoms surrounded by a low-density fast expanding plasma corona. An integrated-phase technique, based on laser interferometry, provides the dynamic dipole polarizability of metal atoms. These data were previously unavailable for tungsten atoms. An extremely high melting temperature and significant premelt electronic emission make these measurements particularly complicated for this refractory metal. Most attempts to vaporize tungsten wire by electrical current pulse result in the disintegration of the sample into macro- and microfragments. However, application of a very fast-rising current, ˜1 kA /ns , can vaporize a thin 10-15 μm-diameter tungsten wire and generate a calibrated gas-plasma cylinder. Adding a dielectric coating to the wire leads to increased energy deposition to the wire core and a reduction of the surrounding plasma corona. Employing the integrated-phase technique on a fast-exploding coated tungsten wire, we find that the dynamic dipole polarizability of tungsten atoms at a wavelength of 532 nm equals 15 ±1.3 Å3 .

  6. Measurability of the tidal polarizability of neutron stars in late-inspiral gravitational-wave signals

    CERN Document Server

    Damour, Thibault; Villain, Loic

    2012-01-01

    The gravitational wave signal from a binary neutron star inspiral contains information on the nuclear equation of state. This information is contained in a combination of the tidal polarizability parameters of the two neutron stars and is clearest in the late inspiral, just before merger. We use the recently defined tidal extension of the effective one-body formalism to construct a controlled analytical description of the frequency-domain phasing of neutron star inspirals up to merger. Exploiting this analytical description we find that the tidal polarizability parameters of neutron stars can be measured by the advanced LIGO-Virgo detector network from gravitational wave signals having a reasonable signal-to-noise ratio of $\\rho=16$. This measurability result seems to hold for all the nuclear equations of state leading to a maximum mass larger than $1.97M_\\odot$. We also propose a promising new way of extracting information on the nuclear equation of state from a coherent analysis of an ensemble of gravitatio...

  7. Effective Actions, Radii and Electromagnetic Polarizabilities of Hadrons in QCD String Theory

    CERN Document Server

    Kruglov, S I

    2001-01-01

    A nonperturbative approach to QCD describing confinement and chiral symmetry breaking is discussed. It is based on the path integral representation of Green's function of quarks and leads to the QCD string theory. The effective actions for mesons and baryons in the external uniform static electromagnetic fields are obtained. The area law of the Wilson loop integral, the approximation of the Nambu-Goto straight-line string, and the asymmetric quark-diquark structure of nucleons are used to simplify the problem. The spin-orbit and spin-spin interactions of quarks are treated as a perturbation. Using the virial theorem we estimate the mean radii of hadrons in terms of the string tension and the Airy function zeros. On the basis of the perturbation theory in small external electromagnetic fields we derive the electromagnetic polarizabilities of nucleons. The electric and diamagnetic polarizabilities of a proton are $\\bar{\\alpha}_p= 10\\times 10^{-4} fm^3$, $\\beta_p^{dia}=-8\\times 10^{-4} fm^3$ and for a neutron we...

  8. How polarizabilities and C6 coefficients actually vary with atomic volume

    Science.gov (United States)

    Gould, Tim

    2016-08-01

    In this work, we investigate how atomic C6 coefficients and static dipole polarizabilities α scale with effective volume. We show, using confined atoms covering rows 1-5 of the periodic table, that C 6 / C6 R ≈ ( V / VR ) p Z and α / α R ≈ ( V / VR ) pZ ' (for volume V = ∫ d r /4 π 3 r 3 n ( r ) ), where C6 R , αR, and VR are the reference values and effective volume of the free atom. The scaling exponents pZ and pZ ' vary substantially as a function of element number Z = N, in contrast to the standard "rule of thumb" that pZ = 2 and pZ ' = 1 . Remarkably, we find that the polarizability and C6 exponents p' and p are related by p' ≈ p - 0.615 rather than the expected p' ≈ p/2. Results are largely independent of the form of the confining potential (harmonic, cubic, and quartic potentials are considered) and kernel approximation, justifying this analysis.

  9. How polarizabilities and $C_6$ coefficients actually vary with atomic volume

    CERN Document Server

    Gould, Tim

    2016-01-01

    In this work we investigate how atomic $C_6$ coefficients and static dipole polarizabilities $\\alpha$ scale with effective volume. We show, using confined atoms covering rows 1-5 of the periodic table, that $C_6/C_6^R\\approx (V/V^R)^{p_Z}$ and $\\alpha/\\alpha^R\\approx (V/V^R)^{p'_Z}$ (for volume $V=\\int dr \\frac{4\\pi}{3}r^3 n(r)$) where $C_6^R$, $\\alpha^R$ and $V^R$ are the reference values and effective volume of the free atom. The scaling exponents $p_Z$ and $p'_Z$ vary substantially as a function of element number $Z=N$, in contrast to the standard "rule of thumb" that $p_Z=2$ and $p'_Z=1$. Remarkably, We find that the polarizability and $C_6$ exponents $p'$ and $p$ are related by $p'\\approx p-0.615$ rather than the expected $p'\\approx p/2$. Results are largely independent of the form of the confining potential (harmonic, cubic and quartic potentials are considered) and kernel approximation, justifying this analysis.

  10. Electromagnetic effects on cracking of anisotropic polytropes

    Energy Technology Data Exchange (ETDEWEB)

    Sharif, Muhammad; Sadiq, Sobia [University of the Punjab, Department of Mathematics, Lahore (Pakistan)

    2016-10-15

    In this paper, we study the electromagnetic effects on the stability of a spherically symmetric anisotropic fluid distribution satisfying two polytropic equations of state and construct the corresponding generalized Tolman-Oppenheimer-Volkoff equations. We apply perturbations on matter variables via the polytropic constant as well as the polytropic index and formulate the force distribution function. It is found that the compact object is stable for a feasible choice of perturbed polytropic index in the presence of charge. (orig.)

  11. Crossing Statistics of Anisotropic Stochastic Surface

    CERN Document Server

    Nezhadhaghighi, M Ghasemi; Yasseri, T; Allaei, S M Vaez

    2015-01-01

    We use crossing statistics and its generalization to determine the anisotropic direction imposed on a stochastic fields in $(2+1)$Dimension. This approach enables us to examine not only the rotational invariance of morphology but also we can determine the Gaussianity of underlying stochastic field in various dimensions. Theoretical prediction of up-crossing statistics (crossing with positive slope at a given threshold $\\alpha$ of height fluctuation), $\

  12. Symmetry analysis for anisotropic field theories

    Energy Technology Data Exchange (ETDEWEB)

    Parra, Lorena; Vergara, J. David [Instituto de Ciencias Nucleares, UNAM, Circuito Exterior s/n, Ciudad Universitaria. Delg. Coyoacan. C.P. 04510 Mexico DF (Mexico)

    2012-08-24

    The purpose of this paper is to study with the help of Noether's theorem the symmetries of anisotropic actions for arbitrary fields which generally depend on higher order spatial derivatives, and to find the corresponding current densities and the Noether charges. We study in particular scale invariance and consider the cases of higher derivative extensions of the scalar field, electrodynamics and Chern-Simons theory.

  13. Electromagnetic field representation in inhomogeneous anisotropic media

    Science.gov (United States)

    Mohsen, A.

    1973-01-01

    Some of the basic developments in the theory of electromagnetic field representation in terms of Hertz vectors are reviewed. A solution for the field in an inhomogeneous anisotropic medium is given in terms of the two Hertz vectors. Conditions for presentation of the field in terms of uncoupled transverse electric and transverse magnetic modes, in a general orthogonal coordinate system, are derived when the permeability and permittivity tensors have only diagonal components. These conditions are compared with some known special cases.

  14. Effect of inflation on anisotropic cosmologies

    Energy Technology Data Exchange (ETDEWEB)

    Jensen, L.G.; Stein-Schabes, J.A.

    1986-03-01

    The effects of anisotropic cosmologies on inflation are studied. By properly formulating the field equations it is possible to show that any model that undergoes sufficient inflation will become isotropic on scales greater than the horizon today. Furthermore, we shall show that it takes a very long time for anisotropies to become visible in the observable part of the Universe. It is interesting to note that the time scale will be independent of the Bianchi Model and of the initial anisotropy. 6 refs.

  15. Electromagnetic Effects on Cracking of Anisotropic Polytropes

    CERN Document Server

    Sharif, M

    2016-01-01

    In this paper, we study the electromagnetic effects on stability of spherically symmetric anisotropic fluid distribution satisfying two polytropic equations of state and construct the corresponding generalized Tolman Oppenheimer Volkoff equations. We apply perturbations on matter variables via polytropic constant as well as polytropic index and formulate the force distribution function. It is found that the compact object is stable for feasible choice of perturbed polytropic index in the presence of charge.

  16. On anisotropic black branes with Lifshitz scaling

    Directory of Open Access Journals (Sweden)

    Dibakar Roychowdhury

    2016-08-01

    Full Text Available In this paper, based on the method of scalar perturbations, we construct the anisotropic charged Lifshitz background perturbatively up to leading order in the anisotropy. We perform our analysis both in the extremal as well as in the non-extremal limit. Finally, we probe the so called superfluid phase of the boundary theory and explore the effects of anisotropy on the superconducting condensate.

  17. Anisotropic magnetocapacitance in ferromagnetic-plate capacitors

    Science.gov (United States)

    Haigh, J. A.; Ciccarelli, C.; Betz, A. C.; Irvine, A.; Novák, V.; Jungwirth, T.; Wunderlich, J.

    2015-04-01

    The capacitance of a parallel-plate capacitor can depend on the applied magnetic field. Previous studies have identified capacitance changes induced via classical Lorentz force or spin-dependent Zeeman effects. Here we measure a magnetization direction-dependent capacitance in parallel-plate capacitors where one plate is a ferromagnetic semiconductor, gallium manganese arsenide. This anisotropic magnetocapacitance is due to the anisotropy in the density of states dependent on the magnetization through the strong spin-orbit interaction.

  18. Anisotropic Thermal Conductivity of Exfoliated Black Phosphorus.

    Science.gov (United States)

    Jang, Hyejin; Wood, Joshua D; Ryder, Christopher R; Hersam, Mark C; Cahill, David G

    2015-12-22

    The anisotropic thermal conductivity of passivated black phosphorus (BP), a reactive two-dimensional material with strong in-plane anisotropy, is ascertained. The room-temperature thermal conductivity for three crystalline axes of exfoliated BP is measured by time-domain thermo-reflectance. The thermal conductivity along the zigzag direction is ≈2.5 times higher than that of the armchair direction.

  19. Effect of inflation on anisotropic cosmologies

    Energy Technology Data Exchange (ETDEWEB)

    Jensen, L.G.; Stein-Schabes, J.A.

    1986-08-15

    We study the effects of anisotropic cosmologies on inflation. By properly formulating the field equations it is possible to show that any model that undergoes sufficient inflation will become isotropic on scales greater than the horizon today. Furthermore, we shall show that it takes a very long time for anisotropies to become visible in the observable part of the Universe. It is interesting to note that the time scale will be independent of the Bianchi model and of the initial anisotropy.

  20. Acoustic anisotropic wavefields through perturbation theory

    KAUST Repository

    Alkhalifah, Tariq Ali

    2013-09-01

    Solving the anisotropic acoustic wave equation numerically using finite-difference methods introduces many problems and media restriction requirements, and it rarely contributes to the ability to resolve the anisotropy parameters. Among these restrictions are the inability to handle media with η<0 and the presence of shear-wave artifacts in the solution. Both limitations do not exist in the solution of the elliptical anisotropic acoustic wave equation. Using perturbation theory in developing the solution of the anisotropic acoustic wave equation allows direct access to the desired limitation-free solutions, that is, solutions perturbed from the elliptical anisotropic background medium. It also provides a platform for parameter estimation because of the ability to isolate the wavefield dependency on the perturbed anisotropy parameters. As a result, I derive partial differential equations that relate changes in the wavefield to perturbations in the anisotropy parameters. The solutions of the perturbation equations represented the coefficients of a Taylor-series-type expansion of the wavefield as a function of the perturbed parameter, which is in this case η or the tilt of the symmetry axis. The expansion with respect to the symmetry axis allows use of an acoustic transversely isotropic media with a vertical symmetry axis (VTI) kernel to estimate the background wavefield and the corresponding perturbation coefficients. The VTI extrapolation kernel is about one-fourth the cost of the transversely isotropic model with a tilt in the symmetry axis kernel. Thus, for a small symmetry axis tilt, the cost of migration using a first-order expansion can be reduced. The effectiveness of the approach was demonstrated on the Marmousi model.