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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...

  2. Polarizable Molecular Dynamics in a Polarizable Continuum Solvent

    OpenAIRE

    Lipparini, Filippo; Lagardère, Louis; Raynaud, Christophe; Stamm, Benjamin; Cancès, Eric; Mennucci, Benedetta; Schnieders, Michael; Ren, Pengyu; Maday, Yvon; Piquemal, Jean-Philip

    2015-01-01

    We present for the first time scalable polarizable molecular dynamics (MD) simulations within a polarizable continuum solvent with molecular shape cavities and exact solution of the mutual polarization. The key ingredients are a very efficient algorithm for solving the equations associated with the polarizable continuum, in particular, the domain decomposition Conductor-like Screening Model (ddCOSMO), a rigorous coupling of the continuum with the polarizable force field achieved through a rob...

  3. Anisotropic Polarizability of Ultracold Polar $^{40}$K$^{87}$Rb Molecules

    CERN Document Server

    Neyenhuis, B; Moses, S A; Covey, J P; Chotia, A; Petrov, A; Kotochigova, S; Ye, J; Jin, D S

    2012-01-01

    We report the measurement of the anisotropic AC polarizability of ultracold polar $^{40}$K$^{87}$Rb molecules in the ground and first rotationally excited states. Theoretical analysis of the polarizability agrees well with experimental findings. Although the polarizability can vary by more than 30%, a "magic" angle between the laser polarization and the quantization axis is found where the polarizability of the $|N=0,m_N=0>$ and the $|N=1,m_N=0>$ states match. At this angle, rotational decoherence due to the mismatch in trapping potentials is eliminated, and we observe a sharp increase in the coherence time. This paves the way for precise spectroscopic measurements and coherent manipulations of rotational states as a tool in the creation and probing of novel quantum many-body states of polar molecules.

  4. Polarizable molecular dynamics in a polarizable continuum solvent.

    Science.gov (United States)

    Lipparini, Filippo; Lagardère, Louis; Raynaud, Christophe; Stamm, Benjamin; Cancès, Eric; Mennucci, Benedetta; Schnieders, Michael; Ren, Pengyu; Maday, Yvon; Piquemal, Jean-Philip

    2015-02-10

    We present, for the first time, scalable polarizable molecular dynamics (MD) simulations within a polarizable continuum solvent with molecular shape cavities and exact solution of the mutual polarization. The key ingredients are a very efficient algorithm for solving the equations associated with the polarizable continuum, in particular, the domain decomposition Conductor-like Screening Model (ddCOSMO), which involves a rigorous coupling of the continuum with the polarizable force field achieved through a robust variational formulation and an effective strategy to solve the coupled equations. The coupling of ddCOSMO with nonvariational force fields, including AMOEBA, is also addressed. The MD simulations are feasible, for real-life systems, on standard cluster nodes; a scalable parallel implementation allows for further acceleration in the context of a newly developed module in Tinker, named Tinker-HP. NVE simulations are stable, and long-term energy conservation can be achieved. This paper is focused on the methodological developments, the analysis of the algorithm, and the stability of the simulations; a proof-of-concept application is also presented to attest to the possibilities of this newly developed technique. PMID:26516318

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

    OpenAIRE

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

    2016-01-01

    International audience 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 (SAPT) reference data. Various neutral molecular dimers have been tested as results on ch...

  6. Static polarizability of molecular materials: environmental and vibrational contributions

    CERN Document Server

    Terenziani, F; Soos, Z G; Terenziani, Francesca; Painelli, Anna; Soos, Zoltan G.

    2003-01-01

    Modeling the dielectric behavior of molecular materials made up of large pi-conjugated molecules is an interesting and complex task. Here we address linear polarizabilities, and the related dielectric constant, of molecular crystals and aggregates made up of closed-shell pi-conjugated molecules with either a non-polar or largely polar ground-state, and also examine the behavior of mixed-valence (or charge-transfer) organic salts. We recognize important collective phenomena due to supramolecular interactions in materials with large molecular polarizabilities, and underline large vibrational contributions to the polarizability in materials with largely delocalized electrons.

  7. 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.

  8. Molecular polarizabilities in aqueous proton transfer reactions

    International Nuclear Information System (INIS)

    Dipole polarizabilities of individual ions and molecules are computed from first principles in three condensed-phase systems: pure water, pure hydrofluoric acid, and an equimolar mixture of water and hydrofluoric acid in which HF is mostly ionized. We find that the polarizability of fluorine and oxygen centers varies linearly with the value of the bond order, which measures the local degree of advancement of the ionization reaction F-H+H2O[Fδ-·H·δ+OH2]F-+H3O+. This observation explains the validity of the Lorentz-Lorenz formula for mixtures of acids and water and could have important practical consequences concerning the construction of empirical polarizable reactive force fields. Our results are consistent with the Mulliken charge-transfer picture of proton transfer reactions. The present results also suggest that the average isotropic polarizability of a chemical entity changes substantially only when that entity is involved in charge-transfer processes.

  9. Molecular polarizabilities in quantum defect theory

    International Nuclear Information System (INIS)

    The reduced-added Green's function technique in quantum defect approximation is generalized for calculation of dynamic polarizabilities of molecules. The method is applied to alkali metal hydrides and dimers as well to sime other simple molecules. The accuracy achieved in benchmark calculations for H2 molecule is comparable with that of the ab initio methods.

  10. Molecular anisotropic magnetoresistance

    OpenAIRE

    Otte, Fabian; Heinze, Stefan; Mokrousov, Yuriy

    2015-01-01

    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 $3d$ transition-metal wires. We show that the gigantic AMR can arise from spin-orbit coupling effects in the leads, drastically enhanced by orbital-symm...

  11. 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.

  12. United polarizable multipole water model for molecular mechanics simulation

    International Nuclear Information System (INIS)

    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

  13. 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. PMID:27409215

  14. Molecular dynamics simulations of methane hydrate using polarizable force fields.

    Science.gov (United States)

    Jiang, H; Jordan, K D; Taylor, C E

    2007-06-14

    Molecular dynamics simulations of methane hydrate have been carried out using the polarizable AMOEBA and COS/G2 force fields. Properties calculated include the temperature dependence of the lattice constant, the OC and OO radial distribution functions, and the vibrational spectra. Both the AMOEBA and COS/G2 force fields are found to successfully account for the available experimental data, with overall somewhat better agreement with experiment being found for the AMOEBA model. Comparison is made with previous results obtained using TIP4P and SPC/E effective two-body force fields and the polarizable TIP4P-FQ force field, which allows for in-plane polarization only. Significant differences are found between the properties calculated using the TIP4P-FQ model and those obtained using the other models, indicating an inadequacy of restricting explicit polarization to in-plane only. PMID:17511493

  15. Molecular dynamics simulations of methane hydrate using polarizable force fields

    Energy Technology Data Exchange (ETDEWEB)

    Jiang, H.N.; Jordan, K.D.; Taylor, C.E.

    2007-06-14

    Molecular dynamics simulations of methane hydrate have been carried out using the polarizable AMOEBA and COS/G2 force fields. Properties calculated include the temperature dependence of the lattice constant, the OC and OO radial distribution functions, and the vibrational spectra. Both the AMOEBA and COS/G2 force fields are found to successfully account for the available experimental data, with overall somewhat better agreement with experiment being found for the AMOEBA model. Comparison is made with previous results obtained using TIP4P and SPC/E effective two-body force fields and the polarizable TIP4P-FQ force field, which allows for in-plane polarization only. Significant differences are found between the properties calculated using the TIP4P-FQ model and those obtained using the other models, indicating an inadequacy of restricting explicit polarization to in-plane onl

  16. Finite Temperature Infrared Spectra from Polarizable Molecular Dynamics Simulations.

    Science.gov (United States)

    Semrouni, David; Sharma, Ashwani; Dognon, Jean-Pierre; Ohanessian, Gilles; Clavaguéra, Carine

    2014-08-12

    Infrared spectra of biomolecules are obtained from molecular dynamics simulations at finite temperature using the AMOEBA force field. Diverse examples are presented such as N-methylacetamide and its derivatives and a helical peptide. The computed spectra from polarizable molecular dynamics are compared in each case to experimental ones at various temperatures. The role of high-level electrostatic treatment and explicit polarization, including parameters improvements, is highlighted for obtaining spectral sensitivity to the environment including hydrogen bonds and water molecules and a better understanding of the observed experimental bands. PMID:26588289

  17. Development of polarizable models for molecular mechanical calculations I: parameterization of atomic polarizability.

    Science.gov (United States)

    Wang, Junmei; Cieplak, Piotr; Li, Jie; Hou, Tingjun; Luo, Ray; Duan, Yong

    2011-03-31

    In this work, four types of polarizable models have been developed for calculating interactions between atomic charges and induced point dipoles. These include the Applequist, Thole linear, Thole exponential model, and the Thole Tinker-like. The polarizability models have been optimized to reproduce the experimental static molecular polarizabilities obtained from the molecular refraction measurements on a set of 420 molecules reported by Bosque and Sales. We grouped the models into five sets depending on the interaction types, that is, whether the interactions of two atoms that form the bond, bond angle, and dihedral angle are turned off or scaled down. When 1-2 (bonded) and 1-3 (separated by two bonds) interactions are turned off, 1-4 (separated by three bonds) interactions are scaled down, or both, all models including the Applequist model achieved similar performance: the average percentage error (APE) ranges from 1.15 to 1.23%, and the average unsigned error (AUE) ranges from 0.143 to 0.158 Å(3). When the short-range 1-2, 1-3, and full 1-4 terms are taken into account (set D models), the APE ranges from 1.30 to 1.58% for the three Thole models, whereas the Applequist model (DA) has a significantly larger APE (3.82%). The AUE ranges from 0.166 to 0.196 Å(3) for the three Thole models, compared with 0.446 Å(3) for the Applequist model. Further assessment using the 70-molecule van Duijnen and Swart data set clearly showed that the developed models are both accurate and highly transferable and are in fact have smaller errors than the models developed using this particular data set (set E models). The fact that A, B, and C model sets are notably more accurate than both D and E model sets strongly suggests that the inclusion of 1-2 and 1-3 interactions reduces the transferability and accuracy. PMID:21391553

  18. A Finite Field Method for Calculating Molecular Polarizability Tensors for Arbitrary Multipole Rank

    OpenAIRE

    Elking, Dennis M.; Perera, Lalith; Duke, Robert; Darden, Thomas; Pedersen, Lee G.

    2011-01-01

    A finite field method for calculating spherical tensor molecular polarizability tensors αlm;l′m′ = ∂Δlm/∂ϕl′m′* by numerical derivatives of induced molecular multipole Δlm with respect to gradients of electrostatic potential ϕl′m′* is described for arbitrary multipole ranks l and l′. Inter-conversion formulae for transforming multipole moments and polarizability tensors between spherical and traceless Cartesian tensor conventions are derived. As an example, molecular polarizability tensors up...

  19. 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...

  20. 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.

  1. 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.

  2. Dielectric constants of binary mixtures of propylene carbonate with dimethyl carbonate and ethylene carbonate from molecular dynamics simulation: comparison between non-polarizable and polarizable force fields

    Science.gov (United States)

    Lee, Sanghun; Park, Sung Soo

    2013-01-01

    Using non-polarizable and polarizable molecular dynamics simulations, binary mixtures of propylene carbonate + dimethyl carbonate and propylene carbonate + ethylene carbonate with various compositions were investigated. The polarizable model produces more reasonable estimation of dielectric constants than the non-polarizable model; however, combining the electronic continuum model with the non-polarizable MD improves the comparison between the two models. Fair agreement was found between the results from these simulations and available experimental data. In addition, for a better understanding of the mixing behaviour, the excess dielectric constants over the entire composition were calculated. By comparison of the two mixtures in various mole fractions, distinctive mixing behaviours of propylene carbonate + dimethyl carbonate (poorly symmetric mixture) and propylene carbonate + ethylene carbonate (highly symmetric mixture) were observed.

  3. Excited states in large molecular systems through polarizable embedding.

    Science.gov (United States)

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

    2016-07-27

    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 using an accurate embedding potential, and how this may be used to significantly reduce the size of the part of the system treated using quantum mechanics without compromising the accuracy of the final results. Furthermore, we discuss the calculation of local electronic excited states based on response 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. PMID:27416749

  4. 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 mechani......, nanoparticles and solute−solvent systems. Here, we present numerical examples of solvent shifts and excited-state properties related to a set of organic molecules in aqueous solution....

  5. A quantum-defect theory of molecular electronic polarizability

    International Nuclear Information System (INIS)

    An algorithm based on the quantum defect theory is proposed for computing the dynamic polarizability tensor for polar molecules. The algorithm makes use of ab initio methods developed for ground and lowlying electronic states. The computed refractive index and scattered-light depolarization coefficient for gaseous nitric oxide are in good agreement with experiment

  6. A finite field method for calculating molecular polarizability tensors for arbitrary multipole rank.

    Science.gov (United States)

    Elking, Dennis M; Perera, Lalith; Duke, Robert; Darden, Thomas; Pedersen, Lee G

    2011-11-30

    A finite field method for calculating spherical tensor molecular polarizability tensors α(lm;l'm') = ∂Δ(lm)/∂ϕ(l'm')* by numerical derivatives of induced molecular multipole Δ(lm) with respect to gradients of electrostatic potential ϕ(l'm')* is described for arbitrary multipole ranks l and l'. Interconversion formulae for transforming multipole moments and polarizability tensors between spherical and traceless Cartesian tensor conventions are derived. As an example, molecular polarizability tensors up to the hexadecapole-hexadecapole level are calculated for water using the following ab initio methods: Hartree-Fock (HF), Becke three-parameter Lee-Yang-Parr exchange-correlation functional (B3LYP), Møller-Plesset perturbation theory up to second order (MP2), and Coupled Cluster theory with single and double excitations (CCSD). In addition, intermolecular electrostatic and polarization energies calculated by molecular multipoles and polarizability tensors are compared with ab initio reference values calculated by the Reduced Variation Space method for several randomly oriented small molecule dimers separated by a large distance. It is discussed how higher order molecular polarizability tensors can be used as a tool for testing and developing new polarization models for future force fields. PMID:21915883

  7. 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.

  8. 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.

  9. Development of Polarizable Models for Molecular Mechanical Calculations III: 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

    2012-01-01

    As an integrated step towards 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. PMID:22712654

  10. 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. PMID:22712654

  11. Polarizable molecular dynamics simulation of Zn(II) in water using the AMOEBA force field

    OpenAIRE

    Wu, Johnny C.; Piquemal, Jean-Philip; Chaudret, Robin; Reinhardt, Peter; Ren, Pengyu

    2010-01-01

    The hydration free energy, structure, and dynamics of the zinc divalent cation are studied using a polarizable force field in molecular dynamics simulations. Parameters for the Zn2+ are derived from gas-phase ab initio calculation of Zn2+-water dimer. The Thole-based dipole polarization is adjusted based on the Constrained Space Orbital Variations (CSOV) calculation while the Symmetry Adapted Perturbation Theory (SAPT) approach is also discussed. The vdW parameters of Zn2+ have been obtained ...

  12. 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. PMID:24634618

  13. Polarizable Atomic Multipole-based Molecular Mechanics for Organic Molecules

    OpenAIRE

    Ren, Pengyu; Wu, Chuanjie; Ponder, Jay W.

    2011-01-01

    An empirical potential based on permanent atomic multipoles and atomic induced dipoles is reported for alkanes, alcohols, amines, sulfides, aldehydes, carboxylic acids, amides, aromatics and other small organic molecules. Permanent atomic multipole moments through quadrupole moments have been derived from gas phase ab initio molecular orbital calculations. The van der Waals parameters are obtained by fitting to gas phase homodimer QM energies and structures, as well as experimental densities ...

  14. Polarizable Atomic Multipole-based Molecular Mechanics for Organic Molecules.

    Science.gov (United States)

    Ren, Pengyu; Wu, Chuanjie; Ponder, Jay W

    2011-10-11

    An empirical potential based on permanent atomic multipoles and atomic induced dipoles is reported for alkanes, alcohols, amines, sulfides, aldehydes, carboxylic acids, amides, aromatics and other small organic molecules. Permanent atomic multipole moments through quadrupole moments have been derived from gas phase ab initio molecular orbital calculations. The van der Waals parameters are obtained by fitting to gas phase homodimer QM energies and structures, as well as experimental densities and heats of vaporization of neat liquids. As a validation, the hydrogen bonding energies and structures of gas phase heterodimers with water are evaluated using the resulting potential. For 32 homo- and heterodimers, the association energy agrees with ab initio results to within 0.4 kcal/mol. The RMS deviation of hydrogen bond distance from QM optimized geometry is less than 0.06 Å. In addition, liquid self-diffusion and static dielectric constants computed from molecular dynamics simulation are consistent with experimental values. The force field is also used to compute the solvation free energy of 27 compounds not included in the parameterization process, with a RMS error of 0.69 kcal/mol. The results obtained in this study suggest the AMOEBA force field performs well across different environments and phases. The key algorithms involved in the electrostatic model and a protocol for developing parameters are detailed to facilitate extension to additional molecular systems. PMID:22022236

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

    OpenAIRE

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

    2013-01-01

    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 eve...

  16. Accelerated molecular dynamics simulations with the AMOEBA polarizable force field on graphics processing units

    OpenAIRE

    Lindert, S; Bucher, D; Eastman, P; Pande, V.; McCammon, JA

    2013-01-01

    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 eve...

  17. 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.

  18. Molecular modeling and dynamics studies with explicit inclusion of electronic polarizability. Theory and applications.

    Science.gov (United States)

    Lopes, Pedro E M; Roux, Benoit; Mackerell, Alexander D

    2009-09-01

    A current emphasis in empirical force fields is on the development of potential functions that explicitly treat electronic polarizability. In the present article, the commonly used methodologies for modelling electronic polarization are presented along with an overview of selected application studies. Models presented include induced point-dipoles, classical Drude oscillators, and fluctuating charge methods. The theoretical background of each method is followed by an introduction to extended Langrangian integrators required for computationally tractable molecular dynamics simulations using polarizable force fields. The remainder of the review focuses on application studies using these methods. Emphasis is placed on water models, for which numerous examples exist, with a more thorough discussion presented on the recently published models associated with the Drude-based CHARMM and the AMOEBA force fields. The utility of polarizable models for the study of ion solvation is then presented followed by an overview of studies of small molecules (e.g. CCl(4), alkanes, etc) and macromolecule (proteins, nucleic acids and lipid bilayers) application studies. The review is written with the goal of providing a general overview of the current status of the field and to facilitate future application and developments. PMID:20577578

  19. Polarizable molecular dynamics simulation of Zn(II) in water using the AMOEBA force field.

    Science.gov (United States)

    Wu, Johnny C; Piquemal, Jean-Philip; Chaudret, Robin; Reinhardt, Peter; Ren, Pengyu

    2010-07-13

    The hydration free energy, structure, and dynamics of the zinc divalent cation are studied using a polarizable force field in molecular dynamics simulations. Parameters for the Zn(2+) are derived from gas-phase ab initio calculation of Zn(2+)-water dimer. The Thole-based dipole polarization is adjusted based on the Constrained Space Orbital Variations (CSOV) calculation while the Symmetry Adapted Perturbation Theory (SAPT) approach is also discussed. The vdW parameters of Zn(2+) have been obtained by comparing the AMOEBA Zn(2+)-water dimerization energy with results from several theory levels and basis sets over a range of distances. Molecular dynamics simulations of Zn(2+) solvation in bulk water are subsequently performed with the polarizable force field. The calculated first-shell water coordination number, water residence time and free energy of hydration are consistent with experimental and previous theoretical values. The study is supplemented with extensive Reduced Variational Space (RVS) and Electron Localization Function (ELF) computations in order to unravel the nature of the bonding in Zn(2+)(H(2)O)(n) (n=1,6) complexes and to analyze the charge transfer contribution to the complexes. Results show that the importance of charge transfer decreases as the size of Zn-water cluster grows due to anticooperativity and to changes in the nature of the metal-ligand bonds. Induction could be dominated by polarization when the system approaches condensed-phase and the covelant effects are eliminated from the Zn(II)-water interaction. To construct an "effective" classical polarizable potential for Zn(2+) in bulk water, one should therefore avoid over-fitting to the ab initio charge transfer energy of Zn(2+)-water dimer. Indeed, in order to avoid overestimation of condensed-phase many-body effects, which is crucial to the transferability of polarizable molecular dynamics, charge transfer should not be included within the classical polarization contribution and should

  20. Enhancement of molecular polarizabilities by the push-pull mechanism: A DFT study of substituted hexatriene

    Energy Technology Data Exchange (ETDEWEB)

    Labidi, N.S., E-mail: labidi2006@univ-usto.d [Department of chemistry, Faculty of sciences, University of the Sciences and Technology of Oran (U.S.T.O.MB), BP-1505 Oran El-M' naouer, 31000 (Algeria); Djebaili, A. [Faculte des Sciences, Universite de Batna, 05000 (Algeria)

    2010-05-25

    The static polarizabilities {alpha} for a series of substituted hexatriene molecules of the NO{sub 2}-(CH=CH){sub 3}-D and NO{sub 2}-(CH=CH){sub 3}-A types (D, A = N(Me){sub 2}, Br, OCH{sub 3},CH{sub 3}, NH{sub 2}, Cl, OH, F, COCN, C{sub 2}H, COF, NO, CHO, CN, CF{sub 3}) have been computed using DFT method at B3LYP/6-311 G(d,p) level of theory. Our results allowed to sort out the considered {Pi}-donor and {Pi}-acceptor substituents by decreasing static isotropic {alpha} value. An excellent agreement between the DFT and PM6 results, they give a correlation coefficient of 0.97. Miller QSAR-quality polarizability calculations give a correlation coefficient of 0.99 when compared with B3LYP/6-311G(d,p) values. Empirical models based on molecular volumes give unrealistic values for <{alpha}> but these values correlate well 0.97 with B3LYP/6-311G(d,p) results.

  1. A polarizable QM/MM approach to the molecular dynamics of amide groups solvated in water

    Science.gov (United States)

    Schwörer, Magnus; Wichmann, Christoph; Tavan, Paul

    2016-03-01

    The infrared (IR) spectra of polypeptides are dominated by the so-called amide bands. Because they originate from the strongly polar and polarizable amide groups (AGs) making up the backbone, their spectral positions sensitively depend on the local electric fields. Aiming at accurate computations of these IR spectra by molecular dynamics (MD) simulations, which derive atomic forces from a hybrid quantum and molecular mechanics (QM/MM) Hamiltonian, here we consider the effects of solvation in bulk liquid water on the amide bands of the AG model compound N-methyl-acetamide (NMA). As QM approach to NMA we choose grid-based density functional theory (DFT). For the surrounding MM water, we develop, largely based on computations, a polarizable molecular mechanics (PMM) model potential called GP6P, which features six Gaussian electrostatic sources (one induced dipole, five static partial charge distributions) and, therefore, avoids spurious distortions of the DFT electron density in hybrid DFT/PMM simulations. Bulk liquid GP6P is shown to have favorable properties at the thermodynamic conditions of the parameterization and beyond. Lennard-Jones (LJ) parameters of the DFT fragment NMA are optimized by comparing radial distribution functions in the surrounding GP6P liquid with reference data obtained from a "first-principles" DFT-MD simulation. Finally, IR spectra of NMA in GP6P water are calculated from extended DFT/PMM-MD trajectories, in which the NMA is treated by three different DFT functionals (BP, BLYP, B3LYP). Method-specific frequency scaling factors are derived from DFT-MD simulations of isolated NMA. The DFT/PMM-MD simulations with GP6P and with the optimized LJ parameters then excellently predict the effects of aqueous solvation and deuteration observed in the IR spectra of NMA. As a result, the methods required to accurately compute such spectra by DFT/PMM-MD also for larger peptides in aqueous solution are now at hand.

  2. A polarizable QM/MM approach to the molecular dynamics of amide groups solvated in water.

    Science.gov (United States)

    Schwörer, Magnus; Wichmann, Christoph; Tavan, Paul

    2016-03-21

    The infrared (IR) spectra of polypeptides are dominated by the so-called amide bands. Because they originate from the strongly polar and polarizable amide groups (AGs) making up the backbone, their spectral positions sensitively depend on the local electric fields. Aiming at accurate computations of these IR spectra by molecular dynamics (MD) simulations, which derive atomic forces from a hybrid quantum and molecular mechanics (QM/MM) Hamiltonian, here we consider the effects of solvation in bulk liquid water on the amide bands of the AG model compound N-methyl-acetamide (NMA). As QM approach to NMA we choose grid-based density functional theory (DFT). For the surrounding MM water, we develop, largely based on computations, a polarizable molecular mechanics (PMM) model potential called GP6P, which features six Gaussian electrostatic sources (one induced dipole, five static partial charge distributions) and, therefore, avoids spurious distortions of the DFT electron density in hybrid DFT/PMM simulations. Bulk liquid GP6P is shown to have favorable properties at the thermodynamic conditions of the parameterization and beyond. Lennard-Jones (LJ) parameters of the DFT fragment NMA are optimized by comparing radial distribution functions in the surrounding GP6P liquid with reference data obtained from a "first-principles" DFT-MD simulation. Finally, IR spectra of NMA in GP6P water are calculated from extended DFT/PMM-MD trajectories, in which the NMA is treated by three different DFT functionals (BP, BLYP, B3LYP). Method-specific frequency scaling factors are derived from DFT-MD simulations of isolated NMA. The DFT/PMM-MD simulations with GP6P and with the optimized LJ parameters then excellently predict the effects of aqueous solvation and deuteration observed in the IR spectra of NMA. As a result, the methods required to accurately compute such spectra by DFT/PMM-MD also for larger peptides in aqueous solution are now at hand. PMID:27004884

  3. 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. PMID:25296890

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

    International Nuclear Information System (INIS)

    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

  5. 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.

  6. Distributed polarizability models for imidazolium-based ionic liquids.

    Science.gov (United States)

    Millot, Claude; Chaumont, Alain; Engler, Etienne; Wipff, Georges

    2014-09-25

    Quantum chemical calculations are used to derive distributed polarizability models sufficiently accurate and compact to be used in classical molecular dynamics simulations of imidazolium-based room temperature ionic liquids. Two distributed polarizability models are fitted to reproduce the induction energy of three imidazolium cations (1,3-dimethyl-, 1-ethyl-3-methyl-, and 1-butyl-3-methylimidazolium) and four anions (tetrafluoroborate, hexafluorophosphate, nitrate, and thiocyanate) polarized by a point charge located successively on a grid of surrounding points. The first model includes charge-flow polarizabilities between first-neighbor atoms and isotropic dipolar polarizability on all atoms (except H), while the second model includes anisotropic dipolar polarizabilities on all atoms (except H). For the imidazolium cations, particular attention is given to the transferability of the distributed polarizability sets. The molecular polarizability and its anisotropy rebuilt by the distributed models are found to be in good agreement with the exact ab initio values for the three cations and 23 additional conformers of 1-ethyl-3-methyl-, 1-butyl-3-methyl-, 1-pentyl-3-methyl-, and 1-hexyl-3-methylimidazolium cations. PMID:25133873

  7. 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

  8. Development of Polarizable Models for Molecular Mechanical Calculations IV: van der Waals parameterization

    Science.gov (United States)

    Wang, Junmei; Cieplak, Piotr; Li, Jie; Cai, Qin; Hsieh, MengJuei; Luo, Ray; Duan, Yong

    2012-01-01

    In the previous publications of this series, we presented a set of Thole induced dipole interaction models using four types of screening functions. In this work, we document our effort to refine the van der Waals parameters for the Thole polarizable models. Following the philosophy of AMBER force field development, the van der Waals (vdW) parameters were tuned for the Thole model with linear screening function to reproduce both the ab initio interaction energies and the experimental densities of pure liquids. An in-house genetic algorithm was applied to maximize the fitness of “chromosomes” which is a function of the root-mean-square errors (RMSE) of interaction energy and liquid density. To efficiently explore the vdW parameter space, a novel approach was developed to estimate the liquid densities for a given vdW parameter set using the mean residue-residue interaction energies through interpolation/extrapolation. This approach allowed the costly molecular dynamics simulations be performed at the end of each optimization cycle only and eliminated the simulations during the cycle. Test results show notable improvements over the original AMBER FF99 vdW parameter set as indicated by the reduction in errors of the calculated pure liquid density (d), heat of vaporization (Hvap) and hydration energy. The average percent error (APE) of the densities of 59 pure liquids was reduced from 5.33% to 2.97%; the RMSE of Hvap was reduced from 1.98 kcal/mol to 1.38 kcal/mol; the RMSE of solvation free energies of 15 compounds was reduced from 1.56 kcal/mol to 1.38 kcal/mol. For the interaction energies of 1639 dimers, the overall performance of the optimized vdW set is slightly better than the original FF99 vdW set (RMSE of 1.56 versus 1.63 kcal/mol). The optimized vdW parameter set was also evaluated for the exponential screening function used in the Amoeba force field to assess its applicability for different types of screening functions. Encouragingly, comparable

  9. Development of polarizable models for molecular mechanical calculations. 4. van der Waals parametrization.

    Science.gov (United States)

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

    2012-06-21

    In the previous publications of this series, we presented a set of Thole induced dipole interaction models using four types of screening functions. In this work, we document our effort to refine the van der Waals parameters for the Thole polarizable models. Following the philosophy of AMBER force field development, the van der Waals (vdW) parameters were tuned for the Thole model with linear screening function to reproduce both the ab initio interaction energies and the experimental densities of pure liquids. An in-house genetic algorithm was applied to maximize the fitness of "chromosomes" which is a function of the root-mean-square errors (RMSE) of interaction energy and liquid density. To efficiently explore the vdW parameter space, a novel approach was developed to estimate the liquid densities for a given vdW parameter set using the mean residue-residue interaction energies through interpolation/extrapolation. This approach allowed the costly molecular dynamics simulations be performed at the end of each optimization cycle only and eliminated the simulations during the cycle. Test results show notable improvements over the original AMBER FF99 vdW parameter set, as indicated by the reduction in errors of the calculated pure liquid densities (d), heats of vaporization (H(vap)), and hydration energies. The average percent error (APE) of the densities of 59 pure liquids was reduced from 5.33 to 2.97%; the RMSE of H(vap) was reduced from 1.98 to 1.38 kcal/mol; the RMSE of solvation free energies of 15 compounds was reduced from 1.56 to 1.38 kcal/mol. For the interaction energies of 1639 dimers, the overall performance of the optimized vdW set is slightly better than the original FF99 vdW set (RMSE of 1.56 versus 1.63 kcal/mol). The optimized vdW parameter set was also evaluated for the exponential screening function used in the Amoeba force field to assess its applicability for different types of screening functions. Encouragingly, comparable performance was

  10. 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.

  11. Anisotropic mechanical properties of graphene: a molecular dynamics study

    Science.gov (United States)

    Yu, Ming; Zeng, Anna; Zeng, Kevin

    2014-03-01

    The anisotropic mechanical properties of monolayer graphene with different shapes have been studied using an efficient quantum mechanics molecular dynamics scheme based on a semi-empirical Hamiltonian (refereed as SCED-LCAO) [PRB 74, 15540; PHYSE 42, 1]. We have found the anisotropic nature of the membrane stress. The stresses along the armchair direction are slightly stronger than that along the zigzag direction, showing strong direction selectivity. The graphene with the rectangular shape could sustain strong load (i . e ., 20%) in both armchair and zigzag directions. The graphene with the rhombus shape show large difference in the strain direction: it will quickly crack after 18 % of strain in armchair the direction, but slowly destroyed after 20% in the zigzag direction. The obtained 2D Young's modulus at infinitesimal strain and the third-order (effective nonlinear) elastic modulus are in good consistent with the experimental observation.

  12. 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...... 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...

  13. 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...

  14. Lanthanoids(III) and actinoids(III) in water: Diffusion coefficients and hydration enthalpies from polarizable molecular dynamics simulations

    International Nuclear Information System (INIS)

    By using polarizable molecular dynamics (MD) simulations of lanthanoid(III) and actinoid(III) ions in water, we obtained ionic diffusion coefficients and hydration enthalpies for both series. These values are in good agreement with experiments. Simulations thus allow us to relate them to microscopic structure. In particular, across the series the diffusion coefficients decrease, reflecting the increase of ion-water interaction. Hydration enthalpies also show that interactions increase from light to heavy ions in agreement with experiment. The apparent contradictory result of the decrease of the diffusion coefficient with decreasing ionic radius is tentatively explained in terms of dielectric friction predominance on Stokes' diffusive regime. (authors)

  15. 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.

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

    Science.gov (United States)

    Gao, Weimin; Niu, Haitao; Lin, Tong; Wang, Xungai; Kong, Lingxue

    2014-01-01

    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.

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

    International Nuclear Information System (INIS)

    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

  18. Molecular modeling and dynamics studies with explicit inclusion of electronic polarizability. Theory and applications

    OpenAIRE

    Lopes, Pedro E. M.; Roux, Benoit; MacKerell, Alexander D.

    2009-01-01

    A current emphasis in empirical force fields is on the development of potential functions that explicitly treat electronic polarizability. In the present article, the commonly used methodologies for modelling electronic polarization are presented along with an overview of selected application studies. Models presented include induced point-dipoles, classical Drude oscillators, and fluctuating charge methods. The theoretical background of each method is followed by an introduction to extended ...

  19. Quantum transport through anisotropic molecular magnets: Hubbard Green function approach

    International Nuclear Information System (INIS)

    We extend the Green function approach to quantum transport through an anisotropic molecular magnet system with the help of Hubbard operators. Based on the single molecular magnet model, we reformulate the large spin and the total Hamiltonian in the language of Hubbard operators and obtain analytical expressions of the retarded Green function in sequential tunneling and Kondo regimes. In addition to this, we show the connection of our method to the master equation method in sequential regime and discuss a simple isotropic case in Kondo regime, in which we find a three-peak Kondo structure, a feature characterizing the isotropic exchange interaction between the localized electron and large spin. -- Highlights: ► We study transport through single molecular magnets by Green function approach. ► Large spin is expressed by Hubbard operators. ► Analytical formulas for the retarded Green's function are derived in two regimes. ► The connection of our method to the master equation is discussed. ► We find a three-peak Kondo structure.

  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. Atomic polarizabilities

    International Nuclear Information System (INIS)

    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

  2. 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 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...

  3. 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

    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 the...... additional effective external field effect, i.e., the manifestations of the environment polarization induced by the external field, which allows for the calculation of properties defined in terms of the external field. Within a response framework, we report calculations of the one- and two-photon absorption...

  4. Scalable evaluation of polarization energy and associated forces in polarizable molecular dynamics: II. Toward massively parallel computations using smooth particle mesh Ewald.

    Science.gov (United States)

    Lagardère, Louis; Lipparini, Filippo; Polack, Étienne; Stamm, Benjamin; Cancès, Éric; Schnieders, Michael; Ren, Pengyu; Maday, Yvon; Piquemal, Jean-Philip

    2015-06-01

    In this article, we present a parallel implementation of point dipole-based polarizable force fields for molecular dynamics (MD) simulations with periodic boundary conditions (PBC). The smooth particle mesh Ewald technique is combined with two optimal iterative strategies, namely, a preconditioned conjugate gradient solver and a Jacobi solver in conjunction with the direct inversion in the iterative subspace for convergence acceleration, to solve the polarization equations. We show that both solvers exhibit very good parallel performances and overall very competitive timings in an energy and force computation needed to perform a MD step. Various tests on large systems are provided in the context of the polarizable AMOEBA force field as implemented in the newly developed Tinker-HP package, which is the first implementation of a polarizable model that makes large-scale experiments for massively parallel PBC point dipole models possible. We show that using a large number of cores offers a significant acceleration of the overall process involving the iterative methods within the context of SPME and a noticeable improvement of the memory management, giving access to very large systems (hundreds of thousands of atoms) as the algorithm naturally distributes the data on different cores. Coupled with advanced MD techniques, gains ranging from 2 to 3 orders of magnitude in time are now possible compared to nonoptimized, sequential implementations, giving new directions for polarizable molecular dynamics with periodic boundary conditions using massively parallel implementations. PMID:26575557

  5. Polarization conversion-based molecular sensing using anisotropic plasmonic metasurfaces

    Science.gov (United States)

    Verre, R.; Maccaferri, N.; Fleischer, K.; Svedendahl, M.; Odebo Länk, N.; Dmitriev, A.; Vavassori, P.; Shvets, I. V.; Käll, M.

    2016-05-01

    Anisotropic media induce changes in the polarization state of transmitted and reflected light. Here we combine this effect with the refractive index sensitivity typical of plasmonic nanoparticles to experimentally demonstrate self-referenced single wavelength refractometric sensing based on polarization conversion. We fabricated anisotropic plasmonic metasurfaces composed of gold dimers and, as a proof of principle, measured the changes in the rotation of light polarization induced by biomolecular adsorption with a surface sensitivity of 0.2 ng cm-2. We demonstrate the possibility of miniaturized sensing and we show that experimental results can be reproduced by analytical theory. Various ways to increase the sensitivity and applicability of the sensing scheme are discussed.Anisotropic media induce changes in the polarization state of transmitted and reflected light. Here we combine this effect with the refractive index sensitivity typical of plasmonic nanoparticles to experimentally demonstrate self-referenced single wavelength refractometric sensing based on polarization conversion. We fabricated anisotropic plasmonic metasurfaces composed of gold dimers and, as a proof of principle, measured the changes in the rotation of light polarization induced by biomolecular adsorption with a surface sensitivity of 0.2 ng cm-2. We demonstrate the possibility of miniaturized sensing and we show that experimental results can be reproduced by analytical theory. Various ways to increase the sensitivity and applicability of the sensing scheme are discussed. Electronic supplementary information (ESI) available. See DOI: 10.1039/c6nr01336h

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

    OpenAIRE

    Schnieders, Michael J.; Fenn, Timothy D.; Pande, Vijay S.; Brunger, Axel T.

    2009-01-01

    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 (F...

  7. Scalable Evaluation of Polarization Energy and Associated Forces in Polarizable Molecular Dynamics: II.Towards Massively Parallel Computations using Smooth Particle Mesh Ewald

    OpenAIRE

    Lagardère, Louis; Lipparini, Filippo; Polack, Étienne; Stamm, Benjamin; Cancès, Éric; Schnieders, Michael; Ren, Pengyu; Maday, Yvon; Piquemal*, Jean-Philip

    2014-01-01

    In this paper, we present a scalable and efficient implementation of point dipole-based polarizable force fields for molecular dynamics (MD) simulations with periodic boundary conditions (PBC). The Smooth Particle-Mesh Ewald technique is combined with two optimal iterative strategies, namely, a preconditioned conjugate gradient solver and a Jacobi solver in conjunction with the Direct Inversion in the Iterative Subspace for convergence acceleration, to solve the polarization equations. We sho...

  8. Anisotropic mechanical properties of graphene sheets from molecular dynamics

    International Nuclear Information System (INIS)

    Anisotropic mechanical properties are observed for a sheet of graphene along different load directions. The anisotropic mechanical properties are attributed to the hexagonal structure of the unit cells of the graphene. Under the same tensile loads, the edge bonds bear larger load in the longitudinal mode (LM) than in the transverse mode (TM), which causes fracture sooner in LM than in TM. The Young's modulus and the third order elastic modulus for the LM are slightly larger than that for the TM. Simulation also demonstrates that, for both LM and TM, the loading and unloading stress-strain response curves overlap as long as the graphene is unloaded before the fracture point. This confirms that graphene sustains complete elastic and reversible deformation in the elongation process.

  9. 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.

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

    International Nuclear Information System (INIS)

    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. 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

    2015-02-14

    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 [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. PMID:25681919

  12. Anisotropic time-resolved solution X-ray scattering patterns from explicit-solvent molecular dynamics.

    Science.gov (United States)

    Brinkmann, Levin U L; Hub, Jochen S

    2015-09-14

    Time-resolved wide-angle X-ray scattering (TR-WAXS) is an emerging experimental technique used to track chemical reactions and conformational transitions of proteins in real time. Thanks to increased time resolution of the method, anisotropic TR-WAXS patterns were recently reported, which contain more structural information than isotropic patterns. So far, however, no method has been available to compute anisotropic WAXS patterns of biomolecules, thus limiting the structural interpretation. Here, we present a method to compute anisotropic TR-WAXS patterns from molecular dynamics simulations. The calculations accurately account for scattering of the hydration layer and for thermal fluctuations. For many photo-excitable proteins, given a low intensity of the excitation laser, the anisotropic pattern is described by two independent components: (i) an isotropic component, corresponding to common isotropic WAXS experiments and (ii) an anisotropic component depending on the orientation of the excitation dipole of the solute. We present a set of relations for the calculation of these two components from experimental scattering patterns. Notably, the isotropic component is not obtained by a uniform azimuthal average on the detector. The calculations are illustrated and validated by computing anisotropic WAXS patterns of a spheroidal protein model and of photoactive yellow protein. Effects due to saturated excitation at high intensities of the excitation laser are discussed, including opportunities to extract additional structural information by modulating the laser intensity. PMID:26374019

  13. 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. PMID:27609000

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

    International Nuclear Information System (INIS)

    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. (atomic and molecular physics)

  15. 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.

    Science.gov (United States)

    Sun, Haitao; Ryno, Sean; Zhong, Cheng; Ravva, Mahesh Kumar; Sun, Zhenrong; Körzdörfer, Thomas; Brédas, Jean-Luc

    2016-06-14

    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 nonempirical, 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. PMID:27183355

  16. 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.

  17. 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

  18. 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. PMID:27110831

  19. Natural orbital functional calculations of molecular polarizabilities and second hyperpolarizabilities. The hydrogen molecule as a test case

    International Nuclear Information System (INIS)

    The longitudinal polarizability (α) and second hyperpolarizability (γ) of the H2 molecule as a function of the internuclear distance are calculated using the PNOF5 level of theory. It is shown that PNOF5 gives accurate results for the longitudinal α and γ over the whole curve range, even for those structures exhibiting a high degree of diradical character. The good agreement between these results and reference full-CI data highlights the adequacy of PNOF5 to treat electronic systems exhibiting large static electron correlation and shows a promising accuracy in calculating nonlinear optical properties for systems covering a large range of diradical character. The results further support the paradigm of using molecules with intermediate diradical character to enhance the second hyperpolarizabilities. (paper)

  20. Temperature-alterable thermal Casimir-Polder forces on polarizable molecules

    CERN Document Server

    Zhu, Zhiying; Wang, Bin

    2012-01-01

    We demonstrate that the thermal Casimir-Polder forces on molecules near a conducting surface whose transition wavelengths are comparable to the molecule-surface separation are dependent on the ambient temperature and molecular polarization and they can even be changed from attractive to repulsive via varying the temperature across a threshold value for anisotropically polarizable molecules. Remarkably, this attractive-to-repulsive transition may be realized at room temperature. Let us note that the predicted repulsion is essentially a nonequilibrium effect since the force we calculated on a ground-state (or an excited-stated) molecule actually contains the contribution of the absorption (or emission) of thermal photons.

  1. Electromagnetic polarizabilities of hadrons

    International Nuclear Information System (INIS)

    Electromagnetic polarizabilities of hadrons are reviewed, after a discussion of classical analogues. Differences between relativistic and non-relativistic approaches can lead to conflicts with conventional nuclear physics sum rules and calculational techniques. The nucleon polarizabilities are discussed in the context of the non-relativistic valence quark model, which provides a good qualitative description. The recently measured pion polarizabilities are discussed in the context of chiral symmetry and quark-loop models. 58 refs., 5 figs

  2. Rotation and Anisotropic Molecular Orbital Effect in a Single H2TPP Molecule Transistor

    Science.gov (United States)

    Sakata, Shuichi; Yoshida, Kenji; Kitagawa, Yuichi; Ishii, Kazuyuki; Hirakawa, Kazuhiko

    2013-12-01

    Electron transport through a single molecule is determined not only by the intrinsic properties of the molecule but also by the configuration of the molecule with respect to the lead electrodes. Here, we show how electron transport through a single H2TPP molecule is modulated by changes in the configuration. The Coulomb stability diagram of a single H2TPP molecule transistor exhibited a few different patterns in different measurement scans. Furthermore, the sample exhibited negative differential resistance, the magnitude of which changed with the pattern in the Coulomb stability diagram. Such behavior can be explained by the rotation of the molecule with anisotropic molecular orbitals in the gap electrodes induced by electrical stress. Moreover, we find that the energy separations between molecular orbitals are also affected by the rotation, confirming that the metal-molecule interface configuration renormalizes the electronic levels in the molecule.

  3. 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...

  4. Anisotropic mechanical properties of hexagonal SiC sheet: a molecular dynamics study

    Science.gov (United States)

    Yu, Ming; Liu, Emily; Zhang, Congyan

    2015-03-01

    The anisotropic mechanical properties of hexagonal SiC sheet have been studied using an efficient quantum mechanics molecular dynamics scheme based on a robust semi-empirical Hamiltonian (refereed as SCED-LCAO) [PRB 74, 15540; PHYSE 42, 1]. It was found that the SiC sheet could sustain the heavy load up to about 20 %. In particular, it was found that the SiC sheet also shows large difference in the strain direction. It will quickly crack after 20 % of strain in armchair the direction, but it will be slowly destroyed after 30% in the zigzag direction, indicating the anisotropic nature of the mechanical properties of the SiC sheet. The nominal and 2D membrane stresses will be analyzed, from where we will obtain the 2D Young's modulus at infinitesimal strain and the third-order (effective nonlinear) elastic modulus for the SiC sheet. The detail results and discussions will be reported in the presentation.

  5. 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.

  6. 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

    We present NMR shielding constants obtained through quantum mechanical/molecular mechanical (QM/MM) embedding calculations. Contrary to previous reports, we show that a relatively small QM region is sufficient, provided that a high-quality embedding potential is used. The calculated averaged NMR...

  7. A Density Functional Approach to Polarizable Models: A Kim-Gordon-Response Density Interaction Potential for Molecular Simulations

    Energy Technology Data Exchange (ETDEWEB)

    Tabacchi, G; Hutter, J; Mundy, C

    2005-04-07

    A combined linear response--frozen electron density model has been implemented in a molecular dynamics scheme derived from an extended Lagrangian formalism. This approach is based on a partition of the electronic charge distribution into a frozen region described by Kim-Gordon theory, and a response contribution determined by the instaneous ionic configuration of the system. The method is free from empirical pair-potentials and the parameterization protocol involves only calculations on properly chosen subsystems. They apply this method to a series of alkali halides in different physical phases and are able to reproduce experimental structural and thermodynamic properties with an accuracy comparable to Kohn-Sham density functional calculations.

  8. The polarizable embedding coupled cluster method

    DEFF Research Database (Denmark)

    Sneskov, Kristian; Schwabe, Tobias; Kongsted, Jacob; Christiansen, Ove

    2011-01-01

    We formulate a new combined quantum mechanics/molecular mechanics (QM/MM) method based on a self-consistent polarizable embedding (PE) scheme. For the description of the QM region, we apply the popular coupled cluster (CC) method detailing the inclusion of electrostatic and polarization effects...... hyperpolarizabilities all coupled to a polarizable MM environment. In the process, we identify CC densitylike intermediates that allow for a very efficient implementation retaining a computational low cost of the QM/MM terms even when the number of MM sites increases. The strengths of the new implementation are...

  9. PPCO: polarizational-polarizational correlation from oriented nuclei

    International Nuclear Information System (INIS)

    A Polarizational-Polarizational Correlation from Oriented Nuclei (PPCO) measuring method is described. The method allows one to determine spin and parity of the excited states of nuclei as well as multipole gamma transitions

  10. Nucleon Magnetic Moments and Electric Polarizabilities

    Energy Technology Data Exchange (ETDEWEB)

    W Detmold, B C Tiburzi, A Walker-Loud

    2010-06-01

    Electromagnetic properties of the nucleon are explored with lattice QCD using a novel technique. Focusing on background electric fields, we show how the electric polarizability can be extracted from nucleon correlation functions. A crucial step concerns addressing contributions from the magnetic moment, which affects the relativistic propagation of nucleons in electric fields. By properly handing these contributions, we can determine both magnetic moments and electric po larizabilities. Lattice results from anisotropic clover lattices are presented. Our method is not limited to the neutron; we show results for the proton as well.

  11. Dynamical polarizability of atoms

    International Nuclear Information System (INIS)

    The frequency-dependent polarizability of a closed-shell atom is considered in an RPA type approximation. This is usually done using many-body perturbation theory but can also be recast into the form of equations for the density oscillations as previously shown by the authors. The latter approach is known to lead to a non-hermitian problem because of the structure of the interaction kernel. This note shows that this is also true if using the reaction matrix method. The main result is to derive the expression for the polarizability function taking into account the non-hermitian nature of the problem. (author)

  12. Polarizable vacuum analysis of the gravitational metric tensor

    CERN Document Server

    Ye, Xing-Hao

    2009-01-01

    The gravitational metric tensor implies a variable dielectric tensor of vacuum around gravitational matter. The curved spacetime in general relativity is then associated with a polarizable vacuum. It is found that the number density of the virtual dipoles in vacuum decreases with the distance from the gravitational centre. This result offers a polarizable vacuum interpretation of the gravitational force. Also, the anisotropy of vacuum polarization is briefly discussed, which appeals for observational proof of anisotropic light propagation in a vacuum altered by gravitational or electromagnetic field.

  13. 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.

  14. Polarizable protein packing.

    Science.gov (United States)

    Ng, Albert H; Snow, Christopher D

    2011-05-01

    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. PMID:21264879

  15. Automation of AMOEBA polarizable force field parameterization for small molecules

    OpenAIRE

    Wu, Johnny C.; Chattree, Gaurav; Ren, Pengyu

    2012-01-01

    A protocol to generate parameters for the AMOEBA polarizable force field for small organic molecules has been established, and polarizable atomic typing utility, Poltype, which fully automates this process, has been implemented. For validation, we have compared with quantum mechanical calculations of molecular dipole moments, optimized geometry, electrostatic potential, and conformational energy for a variety of neutral and charged organic molecules, as well as dimer interaction energies of a...

  16. Molecular theory of chromatography for blocklike solutes in anisotropic stationary phases and its application

    International Nuclear Information System (INIS)

    DiMarzio's lattice model is successfully applied to describe the equilibrium partitioning of blocklike molecules between an isotropic mobile phase and an anisotropic stationary phase in various types of fluid chromatography to obtain a retention equation. A linear relationship between the logarithm of the solute distribution coefficient and minimum area is predicted. 44 refs., 8 figs., 2 tabs

  17. Determining polarizability tensors for an arbitrary small electromagnetic scatterer

    OpenAIRE

    Asadchy, Viktar S.; Faniayeu, Igar A.; Ra'di, Younes; Tretyakov, Sergei A.

    2014-01-01

    In this paper, we present a method to retrieve tensor polarizabilities of general bi-anisotropic particles from their far-field responses to plane-wave illuminations. The necessary number of probing excitations and the directions where the scattered fields need to be calculated or measured have been found. When implemented numerically, the method does not require any spherical harmonic expansion nor direct calculation of dipole moments, but only calculations of co- and cross-polarized scatter...

  18. Pion Polarizabilities at CERN COMPASS

    OpenAIRE

    Moinester, Murray

    2002-01-01

    The electric alpha and magnetic beta pion Compton polarizabilities characterize the pion's deformation in the electromagnetic field of the gamma during gamma-pi Compton scattering. The chi_PT effective Lagrangian, using data from radiative pion beta decay, predicts the pion electric and magnetic polarizabilities alpha = -beta = 2.7 +- 0.4. The polarizabilities deduced by Antipov et al. in their low statistics Primakoff experiment (~ 7000 events) were about three times larger than this predict...

  19. Pion (Kaon) and Sigma polarizabilities

    International Nuclear Information System (INIS)

    We report the results of the working group on ''Pion (Kaon) and Sigma Polarizabilities''. Interesting possibilities to measure these polarizabilities include the radiative pion photoproduction in the MAMI experiment at Mainz, as well as at the GRAAL facility (actually the latter is being considered for an experimental determination of the pion polarizabilities here for the first time), the experimental plans on Primakoff effect at FNAL, and the measurements at the Frascati Φ-factory DAΦNE. (orig.)

  20. Pion (kaon) and sigma polarizabilities

    CERN Document Server

    Bellucci, S

    1995-01-01

    We report the results of the working group on ``Pion (Kaon) and Sigma Polarizabilities''. Interesting possibilities to measure these polarizabilities include the radiative pion photoproduction in the MAMI experiment at Mainz, as well as at the GRAAL facility (actually the latter is being considered for an experimental determination of the pion polarizabilities here for the first time), the experimental plans on Primakoff effect at FNAL, and the measurements at the Frascati \\Phi-factory DA\\PhiNE.

  1. Pion (Kaon) and Sigma polarizabilities

    OpenAIRE

    Bellucci, S.

    1995-01-01

    We report the results of the working group on ``Pion (Kaon) and Sigma Polarizabilities''. Interesting possibilities to measure these polarizabilities include the radiative pion photoproduction in the MAMI experiment at Mainz, as well as at the GRAAL facility (actually the latter is being considered for an experimental determination of the pion polarizabilities here for the first time), the experimental plans on Primakoff effect at FNAL, and the measurements at the Frascati $\\Phi$-factory DA$\\...

  2. 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.

  3. 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.

  4. Pion Polarizabilities at CERN COMPASS

    CERN Document Server

    Moinester, M A

    2002-01-01

    The electric alpha and magnetic beta pion Compton polarizabilities characterize the pion's deformation in the electromagnetic field of the gamma during gamma-pi Compton scattering. The chi_PT effective Lagrangian, using data from radiative pion beta decay, predicts the pion electric and magnetic polarizabilities alpha = -beta = 2.7 +- 0.4. The polarizabilities deduced by Antipov et al. in their low statistics Primakoff experiment (~ 7000 events) were about three times larger than this prediction. For pion polarizability, gamma-pi scattering will be measured in CERN COMPASS via radiative pion Primakoff scattering (pion Bremsstrahlung) in the nuclear Coulomb field: pi + Z --> pi' + gamma + Z; equivalent to gamma + pi --> gamma + pi Compton scattering for laboratory gamma's of order 1 GeV incident on a target pi at rest. The pion polarizabilities are determined by their effect on the shape of the measured gamma-pi Compton scattering angular distribution. One can expect from COMPASS a total measurement uncertaint...

  5. 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.

  6. Parity nonconservation and nuclear polarizabilities

    International Nuclear Information System (INIS)

    The hadronic weak interaction contributes to parity nonconserving observables in semileptonic interactions. Weak nuclear polarizabilities are frequently important in such interactions. Some of the interesting physics is illustrated by 18F, a nucleus that provides an important constraint on the neutral weak hadronic current. One observable where the nuclear polarizability is expected to dominate is the nuclear anapole moment. The long-range pion contribution to this weak radiative correction is explored for both nucleons and nuclei. Similar polarizabilities that arise for time-reversal-odd hadronic interactions that conserve or violate parity are discussed in connection with atomic electric dipole moments. 20 refs., 4 figs

  7. 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

  8. Pion polarizabilities measurement at COMPASS

    International Nuclear Information System (INIS)

    The electromagnetic structure of pions is probed in π- + (A, Z) π- + (A, Z) + γ Compton scattering in inverse kinematics (Primakoff reaction) and described by the electric (απ) and the magnetic (βπ) polarizabilities that depend on the rigidity of pion's internal structure as a composite particle. Values for pion polarizabilities can be extracted from the comparison of the differential cross section for scattering of point like pions with the measured cross section. The pion polarizability measurement was performed with a π- beam of 190 GeV. The high beam intensity, the good spectrometer resolution, the high rate capability, the high acceptance and the possibility to use pion and muon beams, unique to the COMPASS experiment, provide the tools to measure precisely the pion polarizabilities in the Primakoff reaction

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

    International Nuclear Information System (INIS)

    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 Rfree by 20–40% relative to the original spherically symmetric scattering model

  10. 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.

  11. Dispersion and shear-induced orientation of anisotropic nanoparticle filled polymer nanocomposites: insights from molecular dynamics simulation.

    Science.gov (United States)

    Zheng, Zijian; Wang, Zixuan; Wang, Lu; Liu, Jun; Wu, Youping; Zhang, Liqun

    2016-07-01

    Although a large number of studies have been performed to study the dispersion behavior of spherical nanoparticles (NPs) in the polymer matrix, little effort has been directed to anisotropic NPs via simulation, which is convenient for controlling the physical parameters compared to experiment. In this work we adopt molecular dynamics simulation to study polymer nanocomposites filled with anisotropic NPs such as graphene and carbon nanotubes (CNTs). We investigate the effects of the grafting position, grafting density, the length and flexibility of the grafted chains on the dispersion of graphene and CNTs. In particular, we find that when the grafting position is located on the surface center of the graphene or the middle of the CNT, the dispersion state is the best, leading to the greatest stress-strain behavior. Meanwhile, the mechanical property can be further strengthened by introducing chemical couplings in the interfacial region, by chemically tethering the grafted chains to the matrix chains. To monitor the processing effect, we exert a dynamic periodic shear deformation in the x direction with its gradient in the y direction. Polymer chains are found to align in the x direction, graphene sheets align in the xoz plane and CNTs orientate in the z direction. We study the effects of the shear amplitude, the shear frequency, polymer-NP interaction strength and volume fraction of NPs on the stress-strain behavior. We also observe that the relaxation process following the shear deformation deteriorates the mechanical performance, resulting from the disorientation of polymer chains and NPs. In general, this work could provide valuable guidance in manipulating the distribution and alignment of graphene and CNTs in the polymer matrix. PMID:27196704

  12. Dispersion and shear-induced orientation of anisotropic nanoparticle filled polymer nanocomposites: insights from molecular dynamics simulation

    Science.gov (United States)

    Zheng, Zijian; Wang, Zixuan; Wang, Lu; Liu, Jun; Wu, Youping; Zhang, Liqun

    2016-07-01

    Although a large number of studies have been performed to study the dispersion behavior of spherical nanoparticles (NPs) in the polymer matrix, little effort has been directed to anisotropic NPs via simulation, which is convenient for controlling the physical parameters compared to experiment. In this work we adopt molecular dynamics simulation to study polymer nanocomposites filled with anisotropic NPs such as graphene and carbon nanotubes (CNTs). We investigate the effects of the grafting position, grafting density, the length and flexibility of the grafted chains on the dispersion of graphene and CNTs. In particular, we find that when the grafting position is located on the surface center of the graphene or the middle of the CNT, the dispersion state is the best, leading to the greatest stress–strain behavior. Meanwhile, the mechanical property can be further strengthened by introducing chemical couplings in the interfacial region, by chemically tethering the grafted chains to the matrix chains. To monitor the processing effect, we exert a dynamic periodic shear deformation in the x direction with its gradient in the y direction. Polymer chains are found to align in the x direction, graphene sheets align in the xoz plane and CNTs orientate in the z direction. We study the effects of the shear amplitude, the shear frequency, polymer–NP interaction strength and volume fraction of NPs on the stress–strain behavior. We also observe that the relaxation process following the shear deformation deteriorates the mechanical performance, resulting from the disorientation of polymer chains and NPs. In general, this work could provide valuable guidance in manipulating the distribution and alignment of graphene and CNTs in the polymer matrix.

  13. Polarizability tensor retrieval for magnetic and plasmonic antenna design

    International Nuclear Information System (INIS)

    A key quantity in the design of plasmonic antennas and metasurfaces, as well as metamaterials, is the electrodynamic polarizability of a single scattering building block. In particular, in the current merging of plasmonics and metamaterials, subwavelength scatterers are judged by their ability to present a large, generally anisotropic electric and magnetic polarizability, as well as a bi-anisotropic magnetoelectric polarizability. This bi-anisotropic response, whereby a magnetic dipole is induced through electric driving, and vice versa, is strongly linked to the optical activity and chiral response of plasmonic metamolecules. We present two distinct methods to retrieve the polarizibility tensor from electrodynamic simulations. As a basis for both, we use the surface integral equation (SIE) method to solve for the scattering response of arbitrary objects exactly. In the first retrieval method, we project scattered fields onto vector spherical harmonics with the aid of an exact discrete spherical harmonic Fourier transform on the unit sphere. In the second, we take the effective current distributions generated by SIE as a basis to calculate dipole moments. We verify that the first approach holds for scatterers of any size, while the second is only approximately correct for small scatterers. We present benchmark calculations, revisiting the zero-forward scattering paradox of Kerker et al (1983 J. Opt. Soc. Am. 73 765–7) and Alù and Engheta (2010 J. Nanophoton. 4 041590), relevant in dielectric scattering cancelation and sensor cloaking designs. Finally, we report the polarizability tensor of split rings, and show that split rings will strongly influence the emission of dipolar single emitters. In the context of plasmon-enhanced emission, split rings can imbue their large magnetic dipole moment on the emission of simple electric dipole emitters. We present a split ring antenna array design that is capable of converting the emission of a single linear dipole emitter

  14. ESR and NMR spectra simulation applied to molecular dynamics in anisotropic medium

    International Nuclear Information System (INIS)

    We describe two conversational programs written in APL for the purpose of ESR and NMR spectra simulations as well as relaxation times and line width calculations. These programs are particularly convenient for the studies of the molecular order and dynamics in liquid crystals. Several examples of their applications are reported

  15. Molecular mobility of poly(vinylidene fluoride) in the anisotropic state

    Czech Academy of Sciences Publication Activity Database

    Dmitriev, I.; Gladchenko, S. V.; Afanasyeva, N. V.; Lavrentyev, V. K.; Bukošek, V.; Baldrian, Josef; Elyashevich, G. K.

    2008-01-01

    Roč. 50, č. 3 (2008), s. 265-272. ISSN 0965-545X Institutional research plan: CEZ:AV0Z40500505 Keywords : poly(vinylidene fluoride) * orientation * molecular mobility Subject RIV: CD - Macromolecular Chemistry Impact factor: 0.543, year: 2008

  16. Modeling Electronic Polarizability Changes in the Course of a Magnesium Ion Water Ligand Exchange Process.

    Science.gov (United States)

    Kurnikov, Igor V; Kurnikova, Maria

    2015-08-13

    This paper introduces explicit dependence of atomic polarizabilities on intermolecular interactions within the framework of a polarizable force field AMOEBA. Polarizable models used in biomolecular simulations often poorly describe molecular electrostatic induction in condensed phase, in part, due to neglect of a strong dependency of molecular electronic polarizability on intermolecular interactions at short distances. Our variable polarizability model parameters are derived from quantum chemical calculations of small clusters of atoms and molecules, and can be applied in simulations in condensed phase without additional scaling factors. The variable polarizability model is applied to simulate a ligand exchange reaction for a Mg(2+) ion solvated in water. Explicit dependence of water polarizability on a distance between a water oxygen and Mg(2+) is derived from in vacuum MP2 calculations of Mg(2+)-water dimer. The simulations yield a consistent description of the energetics of the Mg(2+)-water clusters of different size. Simulations also reproduce thermodynamics of ion solvation as well as kinetics of a water ligand exchange reaction. In contrast, simulations that used the additive force field or that used the constant polarizability models were not able to consistently and quantitatively describe the properties of the solvated Mg(2+) ion. PMID:26109375

  17. Domain cooperativity in multidomain proteins: what can we learn from molecular alignment in anisotropic media?

    International Nuclear Information System (INIS)

    Many proteins have modular design with multiple globular domains connected via flexible linkers. As a simple model of such system, we study a tandem construct consisting of two identical SH3 domains and a variable-length Gly/Ser linker. When the linker is short, this construct represents a dumbbell-shaped molecule with limited amount of domain–domain mobility. Due to its elongated shape, this molecule efficiently aligns in steric alignment media. As the length of the linker increases, the two domains become effectively uncoupled and begin to behave as independent entities. Consequently, their degree of alignment drops, approaching that found in the (near-spherical) isolated SH3 domains. To model the dependence of alignment parameters on the length of the interdomain linker, we have generated in silico a series of conformational ensembles representing SH3 tandems with different linker length. These ensembles were subsequently used as input for alignment prediction software PALES. The predicted alignment tensors were compared with the results of experimental measurements using a series of tandem-SH3 samples in PEG/hexanol alignment media. This comparison broadly confirmed the expected trends. At the same time, it has been found that the isolated SH3 domain aligns much stronger than expected. This finding can be attributed to complex morphology of the PEG/hexanol media and/or to weak site-specific interactions between the protein and the media. In the latter case, there are strong indications that electrostatic interactions may play a role. The fact that PEG/hexanol does not behave as a simple steric media should serve as a caution for studies that use PALES as a quantitative prediction tool (especially for disordered proteins). Further progress in this area depends on our ability to accurately model the anisotropic media and its site-specific interactions with protein molecules. Once this ability is improved, it should be possible to use the alignment parameters as

  18. Domain cooperativity in multidomain proteins: what can we learn from molecular alignment in anisotropic media?

    Science.gov (United States)

    Yuwen, Tairan; Post, Carol Beth; Skrynnikov, Nikolai R

    2011-09-01

    Many proteins have modular design with multiple globular domains connected via flexible linkers. As a simple model of such system, we study a tandem construct consisting of two identical SH3 domains and a variable-length Gly/Ser linker. When the linker is short, this construct represents a dumbbell-shaped molecule with limited amount of domain-domain mobility. Due to its elongated shape, this molecule efficiently aligns in steric alignment media. As the length of the linker increases, the two domains become effectively uncoupled and begin to behave as independent entities. Consequently, their degree of alignment drops, approaching that found in the (near-spherical) isolated SH3 domains. To model the dependence of alignment parameters on the length of the interdomain linker, we have generated in silico a series of conformational ensembles representing SH3 tandems with different linker length. These ensembles were subsequently used as input for alignment prediction software PALES. The predicted alignment tensors were compared with the results of experimental measurements using a series of tandem-SH3 samples in PEG/hexanol alignment media. This comparison broadly confirmed the expected trends. At the same time, it has been found that the isolated SH3 domain aligns much stronger than expected. This finding can be attributed to complex morphology of the PEG/hexanol media and/or to weak site-specific interactions between the protein and the media. In the latter case, there are strong indications that electrostatic interactions may play a role. The fact that PEG/hexanol does not behave as a simple steric media should serve as a caution for studies that use PALES as a quantitative prediction tool (especially for disordered proteins). Further progress in this area depends on our ability to accurately model the anisotropic media and its site-specific interactions with protein molecules. Once this ability is improved, it should be possible to use the alignment parameters as a

  19. Molecular dynamics simulations of anisotropic explosions of small hydrogen clusters in intense laser pulses

    International Nuclear Information System (INIS)

    The explosion dynamics of small hydrogen clusters irradiated by intense femtosecond infrared laser pulses is investigated by classical molecular dynamics simulations. We find a spatial anisotropy in these explosions with proton energies enhanced along the laser polarization direction. Our simulations can identify the origin of this anisotropy: the interplay between the space charge separation in the early stage of cluster ionization and the Coulomb attraction between the rescattered electrons and protons during cluster explosion. (paper)

  20. Measured Atomic Ground State Polarizabilities of 35 Metallic Elements

    Science.gov (United States)

    Indergaard, John; Ma, Lei; Zhang, Baiqian; Larkin, Ilia; Moro, Ramiro; de Heer, Walter

    2015-03-01

    Advanced pulsed cryogenic molecular beam electric deflection methods utilizing a position-sensitive mass spectrometer and 7.87 eV ionizing radiation were used to measure the polarizabilities of more than half of the metallic elements in the periodic table for the first time. These measurements increase the total number of experimentally obtained atomic polarizabilities from 23 to 57. Concurrent Stern-Gerlach deflection measurements verified the ground state condition of the measured atoms. Generating higher temperature beams allowed for the comparison of relative populations of the ground and excited states in order to extract the true temperature of the atomic beam, which followed the nominal temperature closely over a wide temperature range. Comparison of newly measured polarizabilities with state-of-the-art calculations exposes significant systematic and isolated discrepancies throughout the periodic table. Cluster Lab at Georgia Tech.

  1. Ion solvation thermodynamics from simulation with a polarizable force field.

    Science.gov (United States)

    Grossfield, Alan; Ren, Pengyu; Ponder, Jay W

    2003-12-17

    Thermodynamic measurements of the solvation of salts and electrolytes are relatively straightforward, but it is not possible to separate total solvation free energies into distinct cation and anion contributions without reference to an additional extrathermodynamic assumption. The present work attempts to resolve this difficulty using molecular dynamics simulations with the AMOEBA polarizable force field and perturbation techniques to directly compute absolute solvation free energies for potassium, sodium, and chloride ions in liquid water and formamide. Corresponding calculations are also performed with two widely used nonpolarizable force fields. The simulations with the polarizable force field accurately reproduce in vacuo quantum mechanical results, experimental ion-cluster solvation enthalpies, and experimental solvation free energies for whole salts, while the other force fields do not. The results indicate that calculations with a polarizable force field can capture the thermodynamics of ion solvation and that the solvation free energies of the individual ions differ by several kilocalories from commonly cited values. PMID:14664617

  2. Gaussian-Charge Polarizable and Nonpolarizable Models for CO2.

    Science.gov (United States)

    Jiang, Hao; Moultos, Othonas A; Economou, Ioannis G; Panagiotopoulos, Athanassios Z

    2016-02-11

    A polarizable intermolecular potential model using three classical Drude oscillators on the atomic sites has been developed for CO2. The model is rigid with bond lengths and molecular geometries set to their experimental values. Electrostatic interactions are represented by three Gaussian charges connected to the molecular frame by harmonic springs. Nonelectrostatic interactions are represented by the Buckingham exponential-6 potential, with potential parameters optimized to vapor-liquid equilibria (VLE) data. A nonpolarizable CO2 model that shares the other ingredients of the polarizable model was also developed and optimized to VLE data. Gibbs ensemble Monte Carlo and molecular dynamics simulations were used to evaluate the two models with respect to a variety of thermodynamic and transport properties, including the enthalpy of vaporization, second virial coefficient, density in the one-phase fluid region, isobaric and isochoric heat capacities, radial distribution functions, self-diffusion coefficient, and shear viscosity. Excellent agreement between model predictions and experimental data was found for all properties studied. The polarizable and nonpolarizable models provide a similar representation of CO2 properties, which indicates that the properties of pure CO2 fluid are not strongly affected by polarization. The polarizable model, which has an order of magnitude higher computational cost than the nonpolarizable model, will likely be useful for the study of a mixture of CO2 and polar components for which polarization is important. PMID:26788614

  3. 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 $(\\alpha-\\beta)_{\\pi^\\pm} = (4.0 \\pm 1.2_{\\rm stat} \\pm 1.4_{\\rm syst}) \\times 10^{-4}\\,{\\rm fm}^3$.

  4. Atomic CP-violating polarizability

    OpenAIRE

    Ravaine, Boris; Kozlov, M. G.; Derevianko, Andrei

    2005-01-01

    Searches for CP violating effects in atoms and molecules provide important constrains on competing extensions to the standard model of elementary particles. In particular, CP violation in an atom leads to the CP-odd (T,P-odd) polarizability $\\beta^\\mathrm{CP}$: a magnetic moment $\\mu^\\mathrm{CP}$ is induced by an electric field $\\mathcal{E}_0$ applied to an atom, $\\mu^\\mathrm{CP} = \\beta^\\mathrm{CP} \\mathcal{E}_0 $. We estimate the CP-violating polarizability for rare-gas (diamagnetic) atoms ...

  5. Molecular dynamic studies on anisotropic explosion of laser irradiated Xe cluster

    International Nuclear Information System (INIS)

    A three dimensional molecular dynamic model is used to investigate the dynamics of Xe clusters of various radii irradiated by laser of moderate intensities (∼1014−1016W/cm2). The FWHM pulse duration of the laser is varied from few laser cycles to hundreds of femtosecond. For cluster of radius 50 Å irradiated by a laser of 170 fs pulse duration, it is observed that ion yield is more along the direction of laser polarization than perpendicular to it. This trend reverses (more ions are emitted along the direction perpendicular to laser polarization than parallel to it) when laser pulses of few cycles are used. This reversal of anisotropy is explained on the basis of spatial shielding of ions due to the oscillating inner electron cloud along direction of laser electric field. The nature of anisotropy remains same with variations in laser intensity and cluster size.

  6. 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. PMID:27305996

  7. Current Status of the AMOEBA Polarizable Force Field

    OpenAIRE

    Ponder, Jay W.; Wu, Chuanjie; Ren, Pengyu; Pande, Vijay S.; Chodera, John D.; Schnieders, Michael J; Haque, Imran; Mobley, David L.; Lambrecht, Daniel S.; DiStasio, Robert A.; Head-Gordon, Martin; Clark, Gary N. I.; Johnson, Margaret E.; Head-Gordon, Teresa

    2010-01-01

    Molecular force fields have been approaching a generational transition over the past several years, moving away from well-established and well-tuned, but intrinsically limited, fixed point charge models towards more intricate and expensive polarizable models that should allow more accurate description of molecular properties. The recently introduced AMOEBA force field is a leading publicly available example of this next generation of theoretical model, but to date has only received relatively...

  8. Proton polarizabilities from polarized Compton scattering

    International Nuclear Information System (INIS)

    We study the low-energy expansion of polarized Compton scattering off the proton. We show that the leading non-Born contribution to the beam asymmetry of low-energy Compton scattering is given by the magnetic polarizability alone, the electric polarizability cancels out. Based on this fact we propose to determine the magnetic dipole polarizability of the proton from the beam asymmetry. Computing the higher-order (recoil) effects of polarizabilities on beam asymmetry, we show that they are suppressed in forward kinematics. We also present the low-energy expansion of doubly-polarized observables, from which the spin polarizabilities can be extracted.

  9. 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.

  10. Pion and Kaon Polarizabilities at CERN COMPASS

    CERN Document Server

    Moinester, M A

    2003-01-01

    The electric alpha and magnetic beta pion Compton polarizabilities characterize the pion's deformation in the electromagnetic field of the gamma during gamma-pi Compton scattering. The pion polarizabilities are key observables, and provide stringent tests of our understanding of chiral symmetry, its spontaneous breakdown, the role of explicit symmetry breaking in QCD. The chi_PT effective Lagrangian, using data from radiative pion beta decay, predicts the pion electric and magnetic polarizabilities alpha = -beta = 2.7 +- 0.4, in standard polarizability units. The polarizabilities deduced by Antipov et al. in their low statistics Primakoff experiment (~ 7000 events) were about three times larger than this prediction. For pion polarizability, gamma-pi scattering will be measured in CERN COMPASS via radiative pion Primakoff scattering (pion Bremsstrahlung) in the nuclear Coulomb field: pi + Z --> pi' + gamma + Z; equivalent to gamma + pi --> gamma + pi Compton scattering for laboratory gamma's of order 1 GeV inc...

  11. Measured atomic ground-state polarizabilities of 35 metallic elements

    Science.gov (United States)

    Ma, Lei; Indergaard, John; Zhang, Baiqian; Larkin, Ilia; Moro, Ramiro; de Heer, Walt A.

    2015-01-01

    Advanced pulsed cryogenic molecular-beam electric deflection methods involving position-sensitive mass spectrometry and 7.87-eV ionizing radiation were used to measure the polarizabilities of more than half of the metallic elements in the Periodic Table. Concurrent Stern-Gerlach deflection measurements verified the ground-state condition of the measured atoms. Comparison with state-of-the-art calculations exposes significant systematic and isolated discrepancies throughout the Periodic Table.

  12. Pion and Sigma Polarizabilities and Radiative Transitions

    OpenAIRE

    Moinester, Murray A.

    1994-01-01

    Fermilab E781 plans measurements of gamma-Sigma and $\\gamma$-pion interactions using a 600 GeV beam of Sigmas and pions, and a virtual photon target. Pion polarizabilities and radiative transitions will be measured in this experiment. The former can test a precise prediction of chiral symmetry; the latter for a_1(1260) ----> pi + gamma is important for understanding the polarizability. The experiment also measures polarizabilities and radiative transitions for Sigma hyperons. The polarizabili...

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

    Science.gov (United States)

    Schnieders, Michael J; Fenn, Timothy D; Pande, Vijay S; Brunger, Axel T

    2009-09-01

    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(free) by 20-40% relative to the original spherically symmetric scattering model. PMID:19690373

  14. Temperature response of the polarizable SWM4-NDP water model

    CERN Document Server

    Shevchuk, Roman

    2013-01-01

    Introduction of polarizability in classical molecular simulations holds the promise to increase accuracy as well as prediction power to computer modeling. To introduce polarizability in a straight-forward way one strategy is based on Drude particles: dummy atoms whose displacements mimic polarizability. In this work, molecular dynamics simulations of SWM4-NDP, a Drude-based water model, were performed for a wide range of temperatures going from 170 K to 340 K. We found that the density maximum is located far down in the supercooled region at around 200 K, roughly 80 K below the experimental value. Very long relaxation times together with a new increase in the density were found at even lower temperatures. On the other hand, both hydrogen-bond coordination up to the second solvation shell and tetrahedral order resembled very much what was found for TIP4P/2005, a very good performer at the reproduction of the density curve and other properties of bulk water in temperature space. Such a discrepancy between the d...

  15. 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...

  16. Atomic CP-violating polarizability

    International Nuclear Information System (INIS)

    Searches for CP-violating effects in atoms and molecules provide important constrains on competing extensions to the standard model of elementary particles. In particular, CP violation in an atom leads to the CP-odd (T,P-odd) polarizability βCP: a magnetic moment μCP is induced by an electric field E0 applied to an atom, μCP=βCPE0. We estimate the CP-violating polarizability for rare-gas (diamagnetic) atoms He through Rn. We relate βCP to the permanent electric dipole moment (EDM) of the electron and to the scalar constant of the CP-odd electron-nucleus interaction. The analysis is carried out using the third-order perturbation theory and the Dirac-Hartree-Fock formalism. We find that, as a function of nuclear charge Z, βCP scales steeply as Z5R(Z), where slowly varying R(Z) is a relativistic enhancement factor. Finally, we evaluate the feasibility of setting a limit on electron EDM by measuring CP-violating magnetization of liquid Xe. We find that such an experiment could provide competitive bounds on electron EDM only if the present level of experimental sensitivity to ultraweak magnetic fields [Kominis et al., Nature 422, 596 (2003)] is improved by several orders of magnitude

  17. Atomic CP-violating polarizability

    CERN Document Server

    Ravaine, B; Derevianko, A; Ravaine, Boris; Derevianko, Andrei

    2005-01-01

    Searches for CP violating effects in atoms and molecules provide important constrains on competing extensions to the standard model of elementary particles. In particular, CP violation in an atom leads to the CP-odd (T,P-odd) polarizability $\\beta^\\mathrm{CP}$: a magnetic moment $\\mu^\\mathrm{CP}$ is induced by an electric field $\\mathcal{E}_0$ applied to an atom, $\\mu^\\mathrm{CP} = \\beta^\\mathrm{CP} \\mathcal{E}_0 $. We estimate the CP-violating polarizability for rare-gas (diamagnetic) atoms He through Rn. We relate betaCP to the permanent electric dipole moment (EDM) of the electron and to the scalar constant of the CP-odd electron-nucleus interaction. The analysis is carried out using the third-order perturbation theory and the Dirac-Hartree-Fock formalism. We find that, as a function of nuclear charge Z, betaCP scales steeply as Z^5 R(Z), where slowly-varying R(Z) is a relativistic enhancement factor. Finally, we evaluate a feasibility of setting a limit on electron EDM by measuring CP-violating magnetizat...

  18. 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.

  19. On the pressure calculation for polarizable models in computer simulation.

    Science.gov (United States)

    Kiss, Péter T; Baranyai, András

    2012-03-14

    We present a short overview of pressure calculation in molecular dynamics or Monte Carlo simulations. The emphasis is given to polarizable models in order to resolve the controversy caused by the paper of M. J. Louwerse and E. J. Baerends [Chem. Phys. Lett. 421, 138 (2006)] about pressure calculation in systems with periodic boundaries. We systematically derive expressions for the pressure and show that despite the lack of explicit pairwise additivity, the pressure formula for polarizable models is identical with that of nonpolarizable ones. However, a strict condition for using this formula is that the induced dipole should be in perfect mechanical equilibrium prior to pressure calculation. The perfect convergence of induced dipoles ensures conservation of energy as well. We demonstrate using more cumbersome but exact methods that the derived expressions for the polarizable model of water provide correct numerical results. We also show that the inaccuracy caused by imperfect convergence of the induced dipoles correlates with the inaccuracy of the calculated pressure. PMID:22423830

  20. Electromagnetic polarizabilities of pseudoscalar goldstone bosons

    International Nuclear Information System (INIS)

    We calculate the electromagnetic polarizabilities of the charged and neutral pions and kaons within the framework of a generalized SU(3) Nambu and Jona-Lasinio model. We obtain strong constraints on the results from chiral symmetry. Possible effects of non-linearities in the strange current quark mass are studied. The values obtained for the charged pion electromagnetic polarizabilities are within the error bars of the experimental ones. We predict charged kaon electromagnetic polarizabilities of the order of 10-4 fm3, whereas the ones of the neutral pion and kaon are an order of magnitude smaller

  1. 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.

  2. Electric dipole polarizability from first principles calculations

    CERN Document Server

    Miorelli, M; Barnea, N; Hagen, G; Jansen, G R; Orlandini, G; Papenbrock, T

    2016-01-01

    The electric dipole polarizability quantifies the low-energy behavior of the dipole strength and is related to critical observables such as the radii of the proton and neutron distributions. Its computation is challenging because most of the dipole strength lies in the scattering continuum. In this paper we combine integral transforms with the coupled-cluster method and compute the dipole polarizability using bound-state techniques. Employing different interactions from chiral effective field theory, we confirm the strong correlation between the dipole polarizability and the charge radius, and study its dependence on three-nucleon forces. We find good agreement with data for the 4He, 40Ca, and 16O nuclei, and predict the dipole polarizability for the rare nucleus 22O.

  3. Electromagnetic Polarizabilities: Lattice QCD in Background Fields

    CERN Document Server

    Detmold, W; Walker-Loud, A

    2011-01-01

    Chiral perturbation theory makes definitive predictions for the extrinsic behavior of hadrons in external electric and magnetic fields. Near the chiral limit, the electric and magnetic polarizabilities of pions, kaons, and nucleons are determined in terms of a few well-known parameters. In this limit, hadrons become quantum mechanically diffuse as polarizabilities scale with the inverse square-root of the quark mass. In some cases, however, such predictions from chiral perturbation theory have not compared well with experimental data. Ultimately we must turn to first principles numerical simulations of QCD to determine properties of hadrons, and confront the predictions of chiral perturbation theory. To address the electromagnetic polarizabilities, we utilize the background field technique. Restricting our attention to calculations in background electric fields, we demonstrate new techniques to determine electric polarizabilities and baryon magnetic moments for both charged and neutral states. As we can study...

  4. Rare Pionium Decays and Pion Polarizability

    OpenAIRE

    Hammer, H. -W.; Ng, J. N.

    1999-01-01

    We calculate the decay of pionium atoms into two photons. The pion polarizability gives rise to a 10% correction to the corresponding decay width for pointlike pions. This opens the possibility to obtain the difference between the electric and magnetic polarizability of the charged pion from a future measurement of the branching fraction of pionium into two photons. For such an experiment the \\pi\\pi-scattering lengths would have to be known to better than 5% precision. We also comment on the ...

  5. Pion and Kaon Polarizabilities at CERN COMPASS

    OpenAIRE

    Moinester, Murray

    2003-01-01

    The electric alpha and magnetic beta pion Compton polarizabilities characterize the pion's deformation in the electromagnetic field of the gamma during gamma-pi Compton scattering. The pion polarizabilities are key observables, and provide stringent tests of our understanding of chiral symmetry, its spontaneous breakdown, the role of explicit symmetry breaking in QCD. The chi_PT effective Lagrangian, using data from radiative pion beta decay, predicts the pion electric and magnetic polarizabi...

  6. A Polarizable and Transferable PHAST N2 Potential for Use in Materials Simulation.

    Science.gov (United States)

    Cioce, Christian R; McLaughlin, Keith; Belof, Jonathan L; Space, Brian

    2013-12-10

    A polarizable and transferable intermolecular potential energy function, potentials with high accuracy, speed, and transferability (PHAST), has been developed from first principles for molecular nitrogen to be used in the modeling of heterogeneous processes such as materials sorption and separations. A five-site (van der Waals and point charge) anisotropic model, that includes many-body polarization, is proposed. It is parametrized to reproduce high-level electronic structure calculations (CCSD(T) using Dunning-type basis sets extrapolated to the CBS limit) for a representative set of dimer potential energy curves. Thus it provides a relatively simple yet robust and broadly applicable representation of nitrogen. Two versions are developed, differing by the type of mixing rules applied to unlike Lennard-Jones potential sites. It is shown that the Waldman-Hagler mixing rules are more accurate than Lorentz-Berthelot. The resulting potentials are demonstrated to be effective in modeling neat nitrogen but are designed to also be useful in modeling N2 interactions in a large array of environments such as metal-organic frameworks and zeolites and at interfaces. In such settings, capturing anisotropic forces and interactions with (open and coordinated) metals and charged/polar environments is essential. In developing the potential, it was found that adding a seemingly redundant dimer orientation, slip-parallel (S), improved the transferability of the potential energy surface (PES). Notably, one of the solid phases of nitrogen was not as accurately represented energetically without including S in the representative set. Liquid simulations, however, were unaffected and worked equally well for both potentials. This suggests that accounting for a wide variety of configurations is critical in designing a potential that is intended for use in heterogeneous environments where many orientations, including those not commonly explored in the bulk, are possible. Testing and

  7. The phonon splitting and anisotropic effect of B2H6 molecular in the C2v minima

    International Nuclear Information System (INIS)

    Based on Jahn-Teller effect theory, quantum theory and group theory, the phonon splitting and anisotropic phenomena of the E ⊗e' system for B2H6 molecules with D3h symmetry are studied in the C2v minima. The vibration frequency of the system after Jahn-Teller distortion is calculated using the unitary shift transformation and modified scale transformation, it is found that the doubly degenerate vibration state e' is split into two states and its degeneration is completely lifted because of Jahn-Teller distortion. No matter which of the four C2v minima the system is in, the phonon splitting of the system is completely same. The Jahn-Teller distortion results in that the ground state of the system has lower energy after the distortion than before the distortion, B2H6 molecules will achieve a more stable state after the distortion just for the energy lessening. The phonon splitting is further discussed using group theory in this paper, the discussed results show that the vibration state e' of the system is split into two states respectively with a1 and b2 symmetries under the group C2v. The phonon splitting signifies that the isotropy of B2H6 molecules is destroyed and its anisotropy should appear. (authors)

  8. 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

  9. Polarizable Embedded RI-CC2 Method for Two-Photon Absorption Calculations

    DEFF Research Database (Denmark)

    Hršak, Dalibor; Khah, Alireza Marefat; Christiansen, Ove;

    2015-01-01

    We present a novel polarizable embedded resolution-of-identity coupled cluster singles and approximate doubles (PERI-CC2) method for calculation of two-photon absorption (TPA) spectra of large molecular systems. The method was benchmarked for three types of systems: a water-solvated molecule of...

  10. Three-Dimensional RISM Integral Equation Theory for Polarizable Solute Models.

    Science.gov (United States)

    Hoffgaard, Franziska; Heil, Jochen; Kast, Stefan M

    2013-11-12

    Modeling solute polarizability is a key ingredient for improving the description of solvation phenomena. In recent years, polarizable molecular mechanics force fields have emerged that circumvent the limitations of classical fixed charge force fields by the ability to adapt their electrostatic potential distribution to a polarizing environment. Solvation phenomena are characterized by the solute's excess chemical potential, which can be computed by expensive fully atomistic free energy simulations. The alternative is to employ an implicit solvent model, which poses a challenge to the formulation of the solute-solvent interaction term within a polarizable framework. Here, we adapt the three-dimensional reference interaction site model (3D RISM) integral equation theory as a solvent model, which analytically yields the chemical potential, to the polarizable AMOEBA force field using an embedding cluster (EC-RISM) strategy. The methodology is analogous to our earlier approach to the coupling of a quantum-chemical solute description with a classical 3D RISM solvent. We describe the conceptual physical and algorithmic basis as well as the performance for several benchmark cases as a proof of principle. The results consistently show reasonable agreement between AMOEBA and quantum-chemical free energies in solution in general and allow for separate assessment of energetic and solvation-related contributions. We find that, depending on the parametrization, AMOEBA reproduces the chemical potential in better agreement with reference quantum-chemical calculations than the intramolecular energies, which suggests possible routes toward systematic improvement of polarizable force fields. PMID:26583390

  11. 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...

  12. Effect of substituents on polarizability and hyperpolarizability values of benzimidazole metal complexes

    Science.gov (United States)

    Praveen, P. A.; Babu, R. Ramesh

    2016-05-01

    In this report, the polarizability and first and second order hyperpolarizability values of bis benzimidazole Zn(II)-2R and bis benzimidazole Cd(II)-2R complexes, with different electron donating moieties R (R= Cl, Br, I, Acetate) were calculated using time dependent Hartree-Fock (TDHF) formalism embedded in MOPAC2012 package. Further the role of substituents on polarizability and hyperpolarizability values is investigated for the first time by analyzing the frontier molecular orbitals of the complexes with respect to the electronegativity of the substituents. It is found that the increase in electronegativity of the substituents correspondingly increases the energy gap of the molecules, which in turn reduces the polarizability values of both Zn and Cd benzimidazole complexes. Similarly, increase in electronegativity reduces the electric quadrupole moments of both the metal complexes, which in turn reduces the hyperpolarizability values.

  13. Thermodynamic and Transport Properties of H2O + NaCl from Polarizable Force Fields.

    Science.gov (United States)

    Jiang, Hao; Mester, Zoltan; Moultos, Othonas A; Economou, Ioannis G; Panagiotopoulos, Athanassios Z

    2015-08-11

    Molecular dynamics and Monte Carlo simulations were performed to obtain thermodynamic and transport properties of the binary H2O + NaCl system using the polarizable force fields of Kiss and Baranyai ( J. Chem. Phys. 2013 , 138 , 204507 and 2014 , 141 , 114501 ). In particular, liquid densities, electrolyte and crystal chemical potentials of NaCl, salt solubilities, mean ionic activity coefficients, vapor pressures, vapor-liquid interfacial tensions, and viscosities were obtained as functions of temperature, pressure, and salt concentration. We compared the performance of the polarizable force fields against fixed-point-charge (nonpolarizable) models. Most of the properties of interest are better represented by the polarizable models, which also remain physically realistic at elevated temperatures. PMID:26574461

  14. Extended molecular Ornstein-Zernike integral equation for fully anisotropic solute molecules: formulation in a rectangular coordinate system.

    Science.gov (United States)

    Ishizuka, Ryosuke; Yoshida, Norio

    2013-08-28

    An extended molecular Ornstein-Zernike (XMOZ) integral equation is formulated to calculate the spatial distribution of solvent around a solute of arbitrary shape and solid surfaces. The conventional MOZ theory employs spherical harmonic expansion technique to treat the molecular orientation of components of solution. Although the MOZ formalism is fully exact analytically, the truncation of the spherical harmonic expansion requires at a finite order for numerical calculation and causes the significant error for complex molecules. The XMOZ integral equation is the natural extension of the conventional MOZ theory to a rectangular coordinate system, which is free from the truncation of spherical harmonic expansion with respect to solute orientation. In order to show its applicability, we applied the XMOZ theory to several systems using the hypernetted-chain (HNC) and Kovalenko-Hirata approximations. The quality of results obtained within our theory is discussed by comparison with values from the conventional MOZ theory, molecular dynamics simulation, and three-dimensional reference interaction site model theory. The spatial distributions of water around the complex of non-charged sphere and dumbbell were calculated. Using this system, the approximation level of the XMOZ and other methods are discussed. To assess our theory, we also computed the excess chemical potentials for three realistic molecules (water, methane, and alanine dipeptide). We obtained the qualitatively reasonable results by using the XMOZ/HNC theory. The XMOZ theory covers a wide variety of applications in solution chemistry as a useful tool to calculate solvation thermodynamics. PMID:24006986

  15. The magnetic polarizability of thin shells

    Science.gov (United States)

    Gabbay, Jonathan E.; Scott, Waymond R.

    2014-05-01

    The ability to detect and dispose of buried mines requires effective means by which to discriminate between hazardous targets and benign clutter. In that regard, wide-band electromagnetic induction (EMI) sensors have shown significant promise in their ability to classify buried metallic objects based on their response to illumination by a time-varying magnetic field. A target's scattered response may be expressed compactly in its magnetic polarizability dyadic, a form that describes the reaction of the scatterer to an arbitrary magnetic field. More specifically, a singularity expansion of the polarizability dyadic has been shown to allow for robust target discrimination. Eddy currents in a 2D surface may be expressed using a scalar stream function, an approach which is powerful since the solenoidality of the current density is enforced trivially. Using this formulation, it is possible to arrive at a modal eigenvalue expansion for the magnetic polarizability that is in the form of the singularity expansion.

  16. Polarizable protein model for Dissipative Particle Dynamics

    Science.gov (United States)

    Peter, Emanuel; Lykov, Kirill; Pivkin, Igor

    2015-11-01

    In this talk, we present a novel polarizable protein model for the Dissipative Particle Dynamics (DPD) simulation technique, a coarse-grained particle-based method widely used in modeling of fluid systems at the mesoscale. We employ long-range electrostatics and Drude oscillators in combination with a newly developed polarizable water model. The protein in our model is resembled by a polarizable backbone and a simplified representation of the sidechains. We define the model parameters using the experimental structures of 2 proteins: TrpZip2 and TrpCage. We validate the model on folding of five other proteins and demonstrate that it successfully predicts folding of these proteins into their native conformations. As a perspective of this model, we will give a short outlook on simulations of protein aggregation in the bulk and near a model membrane, a relevant process in several Amyloid diseases, e.g. Alzheimer's and Diabetes II.

  17. Measurement of the Pion Polarizability at COMPASS

    CERN Document Server

    Huber, Stefan

    2014-01-01

    The value of the pion polarizability is predicted with high precision by Chiral Perturbation Theory. However, the existing experimental values are at tension with this prediction as well as among themselves. The COMPASS experiment at the CERN SPS accesses pion-photon reactions via the Primakoff effect, where high-energetic pions react with the quasi-real photon field surrounding the target nuclei. Flagship channel is the Primakoff reaction in which a single real photon is produced, giving access to pion Compton scattering. Using this process the pion polarizability is extracted from the measured cross-section shape. End of 2009 COMPASS performed a measurement of the pion polarizability using a nickel target. The large amount of data collected in combination with the possibility to study systematic effects using the analogous reaction with a muon beam, the most precise experimental value to date was determined.

  18. Measurement of the pion polarizabilities at COMPASS

    CERN Document Server

    Guskov, A V

    2006-01-01

    The electromagnetic structure of pions is probed in $\\pi\\gamma$ Compton scattering in inverse kinematics (Primakoff effect) and described by the electric ($\\alpha_{\\pi}$) and magnetic ($\\beta_{\\pi}$) polarizabilities, that depend on the rigidity of pion’s internal structure as a composite particle. Values for pion polarizabilities can be extracted from the comparison of the theoretically predicted (under approximation of unstructured pion) cross section of Primakoff scattering and the measured cross section. The high beam intensity, good spectrometer resolution, the high rate capability, the high acceptance and possibility to use pion and muon beams, that are unique to the COMPASS experiment provide the tools to measure precisely the pion polarizabilities in the $\\pi^{-} + (A,Z)\\rightarrow\\pi^{-} + (A,Z) + \\gamma$ Primakoff reaction. This cross section is related to the cross section of Compton scattering on pion. A precise tracking system, electromagnetic and hadron calorimeters provide good conditions for...

  19. Structural anisotropic properties of a-plane GaN epilayers grown on r-plane sapphire by molecular beam epitaxy

    International Nuclear Information System (INIS)

    Heteroepitaxial non-polar III-Nitride layers may exhibit extensive anisotropy in the surface morphology and the epilayer microstructure along distinct in-plane directions. The structural anisotropy, evidenced by the “M”-shape dependence of the (112¯0) x-ray rocking curve widths on the beam azimuth angle, was studied by combining transmission electron microscopy observations, Raman spectroscopy, high resolution x-ray diffraction, and atomic force microscopy in a-plane GaN epilayers grown on r-plane sapphire substrates by plasma-assisted molecular beam epitaxy (PAMBE). The structural anisotropic behavior was attributed quantitatively to the high dislocation densities, particularly the Frank-Shockley partial dislocations that delimit the I1 intrinsic basal stacking faults, and to the concomitant plastic strain relaxation. On the other hand, isotropic samples exhibited lower dislocation densities and a biaxial residual stress state. For PAMBE growth, the anisotropy was correlated to N-rich (or Ga-poor) conditions on the surface during growth, that result in formation of asymmetric a-plane GaN grains elongated along the c-axis. Such conditions enhance the anisotropy of gallium diffusion on the surface and reduce the GaN nucleation rate.

  20. Polarizabilities of the beryllium clock transition

    International Nuclear Information System (INIS)

    The polarizabilities of the three lowest states of the beryllium atom are determined from a large basis configuration interaction calculation. The polarizabilities of the 2s21Se ground state (37.73a03) and the 2s2p 3P0o metastable state (39.04a03) are found to be very similar in size and magnitude. This leads to an anomalously small blackbody radiation shift at 300 K of -0.018(4) Hz for the 2s21Se-2s2p 3P0o clock transition. Magic wavelengths for simultaneous trapping of the ground and metastable states are also computed.

  1. Hadron polarizability data analysis: GoAT

    Energy Technology Data Exchange (ETDEWEB)

    Stegen, H., E-mail: hkstegen@mta.ca; Hornidge, D. [Mount Allison University, Sackville (Canada); Collicott, C. [Dalhousie University, Halifax (Canada); Martel, P. [Mount Allison University, Sackville (Canada); Johannes Gutenberg University, Mainz (Germany); Ott, P. [Johannes Gutenberg University, Mainz (Germany)

    2015-12-31

    The A2 Collaboration at the Institute for Nuclear Physics in Mainz, Germany, is working towards determining the polarizabilities of hadrons from nonperturbative quantum chromodynamics through Compton scattering experiments at low energies. The asymmetry observables are directly related to the scalar and spin polarizabilities of the hadrons. Online analysis software, which will give real-time feedback on asymmetries, efficiencies, energies, and angle distributions, has been developed. The new software is a big improvement over the existing online code and will greatly develop the quality of the acquired data.

  2. Hadron polarizability data analysis: GoAT

    International Nuclear Information System (INIS)

    The A2 Collaboration at the Institute for Nuclear Physics in Mainz, Germany, is working towards determining the polarizabilities of hadrons from nonperturbative quantum chromodynamics through Compton scattering experiments at low energies. The asymmetry observables are directly related to the scalar and spin polarizabilities of the hadrons. Online analysis software, which will give real-time feedback on asymmetries, efficiencies, energies, and angle distributions, has been developed. The new software is a big improvement over the existing online code and will greatly develop the quality of the acquired data

  3. 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.

  4. Parity and time reversal violating nuclear polarizability

    OpenAIRE

    Flambaum, V. V.; Ginges, J. S. M.; Mititelu, G.

    2000-01-01

    We propose a nuclear mechanism which can induce an atomic electric dipole moment (EDM). Parity and time reversal violating (P,T-odd) nuclear forces generate a mixed P,T-odd nuclear polarizability beta_{ik} (defined by an energy shift U = -beta_{ik} E_{i}H_{k}, E is electric field and H magnetic field). The interaction of atomic electrons with beta_{ik} produces an atomic EDM. We performed an analytical calculation of the P,T-odd nuclear polarizability and estimated the value for the induced a...

  5. Pion and Kaon Polarizabilities and Radiative Transitions

    OpenAIRE

    Moinester, Murray A.; Steiner, Victor

    1998-01-01

    CERN COMPASS plans measurements of gamma-pi and gamma-K interactions using 50-280 GeV pion (kaon) beams and a virtual photon target. Pion (kaon) polarizabilities and radiative transitions will be measured via Primakoff effect reactions such as pi+gamma->pi'+gamma and pi+gamma->meson. The former can test a precise prediction of chiral symmetry; the latter for pi+gamma->a1(1260) is important for understanding the polarizability. The radiative transition of a pion to a low mass two-pion system, ...

  6. Polarizable atomic multipole solutes in a Poisson-Boltzmann continuum

    Science.gov (United States)

    Schnieders, Michael J.; Baker, Nathan A.; Ren, Pengyu; Ponder, Jay W.

    2007-03-01

    Modeling the change in the electrostatics of organic molecules upon moving from vacuum into solvent, due to polarization, has long been an interesting problem. In vacuum, experimental values for the dipole moments and polarizabilities of small, rigid molecules are known to high accuracy; however, it has generally been difficult to determine these quantities for a polar molecule in water. A theoretical approach introduced by Onsager [J. Am. Chem. Soc. 58, 1486 (1936)] used vacuum properties of small molecules, including polarizability, dipole moment, and size, to predict experimentally known permittivities of neat liquids via the Poisson equation. Since this important advance in understanding the condensed phase, a large number of computational methods have been developed to study solutes embedded in a continuum via numerical solutions to the Poisson-Boltzmann equation. Only recently have the classical force fields used for studying biomolecules begun to include explicit polarization in their functional forms. Here the authors describe the theory underlying a newly developed polarizable multipole Poisson-Boltzmann (PMPB) continuum electrostatics model, which builds on the atomic multipole optimized energetics for biomolecular applications (AMOEBA) force field. As an application of the PMPB methodology, results are presented for several small folded proteins studied by molecular dynamics in explicit water as well as embedded in the PMPB continuum. The dipole moment of each protein increased on average by a factor of 1.27 in explicit AMOEBA water and 1.26 in continuum solvent. The essentially identical electrostatic response in both models suggests that PMPB electrostatics offers an efficient alternative to sampling explicit solvent molecules for a variety of interesting applications, including binding energies, conformational analysis, and pKa prediction. Introduction of 150mM salt lowered the electrostatic solvation energy between 2 and 13kcal /mole, depending on

  7. 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. PMID:24588153

  8. 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.

  9. 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

    Directory of Open Access Journals (Sweden)

    Rudolf Naef

    2015-10-01

    Full Text Available 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.

  10. 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

    2015-01-01

    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). PMID:26457702

  11. Towards a microscopic understanding of nucleon polarizabilities

    CERN Document Server

    Eichmann, Gernot

    2016-01-01

    We outline a microscopic framework to calculate nucleon Compton scattering from the level of quarks and gluons within the covariant Faddeev approach. We explain the connection with hadronic expansions of the Compton scattering amplitude and discuss the obstacles in maintaining electromagnetic gauge invariance. Finally we give preliminary results for the nucleon polarizabilities.

  12. Electromagnetic polarizabilities: Lattice QCD in background fields

    Energy Technology Data Exchange (ETDEWEB)

    W. Detmold, B.C. Tiburzi, A. Walker-Loud

    2012-04-01

    Chiral perturbation theory makes definitive predictions for the extrinsic behavior of hadrons in external electric and magnetic fields. Near the chiral limit, the electric and magnetic polarizabilities of pions, kaons, and nucleons are determined in terms of a few well-known parameters. In this limit, hadrons become quantum mechanically diffuse as polarizabilities scale with the inverse square-root of the quark mass. In some cases, however, such predictions from chiral perturbation theory have not compared well with experimental data. Ultimately we must turn to first principles numerical simulations of QCD to determine properties of hadrons, and confront the predictions of chiral perturbation theory. To address the electromagnetic polarizabilities, we utilize the background field technique. Restricting our attention to calculations in background electric fields, we demonstrate new techniques to determine electric polarizabilities and baryon magnetic moments for both charged and neutral states. As we can study the quark mass dependence of observables with lattice QCD, the lattice will provide a crucial test of our understanding of low-energy QCD, which will be timely in light of ongoing experiments, such as at COMPASS and HI gamma S.

  13. Retardation in the atomic pair polarizability

    NARCIS (Netherlands)

    M.A.J. Michels; L.G. Suttorp

    1977-01-01

    The atomic pair polarizability for hydrogen atoms is calculated within the framework of covariant quantum electrodynamics. Retardation effects are shown to change the dependence on the interatomic separation R from R/sup -6/ to R/sup -7/ for R large compared with a characteristic wavelength of the a

  14. Towards a Microscopic Understanding of Nucleon Polarizabilities

    Science.gov (United States)

    Eichmann, Gernot

    2016-07-01

    We outline a microscopic framework to calculate nucleon Compton scattering from the level of quarks and gluons within the covariant Faddeev approach. We explain the connection with hadronic expansions of the Compton scattering amplitude and discuss the obstacles in maintaining electromagnetic gauge invariance. Finally we give preliminary results for the nucleon polarizabilities.

  15. Automation of AMOEBA polarizable force field parameterization for small molecules.

    Science.gov (United States)

    Wu, Johnny C; Chattree, Gaurav; Ren, Pengyu

    2012-02-26

    A protocol to generate parameters for the AMOEBA polarizable force field for small organic molecules has been established, and polarizable atomic typing utility, Poltype, which fully automates this process, has been implemented. For validation, we have compared with quantum mechanical calculations of molecular dipole moments, optimized geometry, electrostatic potential, and conformational energy for a variety of neutral and charged organic molecules, as well as dimer interaction energies of a set of amino acid side chain model compounds. Furthermore, parameters obtained in gas phase are substantiated in liquid-phase simulations. The hydration free energy (HFE) of neutral and charged molecules have been calculated and compared with experimental values. The RMS error for the HFE of neutral molecules is less than 1 kcal/mol. Meanwhile, the relative error in the predicted HFE of salts (cations and anions) is less than 3% with a correlation coefficient of 0.95. Overall, the performance of Poltype is satisfactory and provides a convenient utility for applications such as drug discovery. Further improvement can be achieved by the systematic study of various organic compounds, particularly ionic molecules, and refinement and expansion of the parameter database. PMID:22505837

  16. Anisotropic density fluctuations, plasmons, and Friedel oscillations in nodal line semimetal

    Science.gov (United States)

    Rhim, Jun-Won; Kim, Yong Baek

    2016-04-01

    Motivated by recent experimental efforts on three-dimensional semimetals, we investigate the static and dynamic density response of the nodal line semimetal by computing the polarizability for both undoped and doped cases. The nodal line semimetal in the absence of doping is characterized by a ring-shape zero energy contour in momentum space, which may be considered as a collection of Dirac points. In the doped case, the Fermi surface has a torus shape and two independent processes of the momentum transfer contribute to the singular features of the polarizability even though we only have a single Fermi surface. In the static limit, there exist two independent singularities in the second derivative of the static polarizability. This results in the highly anisotropic Friedel oscillations which show the angle-dependent algebraic power law and the beat phenomena in the oscillatory electron density near a charged impurity. Furthermore, the dynamical polarizability has two singular lines along {\\hslash }ω =γ p and {\\hslash }ω =γ p{sin}η , where η is the angle between the external momentum {p} and the plane where the nodal ring lies. From the dynamical polarizability, we obtain the plasmon modes in the doped case, which show anisotropic dispersions and angle-dependent plasma frequencies. Qualitative differences between the low and high doping regimes are discussed in light of future experiments.

  17. 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. PMID:21647929

  18. 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...

  19. Site specific atomic polarizabilities in endohedral fullerenes and carbon onions

    International Nuclear Information System (INIS)

    We investigate the polarizability of trimetallic nitride endohedral fullerenes by partitioning the total polarizability into site specific components. This analysis indicates that the polarizability of the endohedral fullerene is essentially due to the outer fullerene cage and has insignificant contribution from the encapsulated unit. Thus, the outer fullerene cages effectively shield the encapsulated clusters and behave like Faraday cages. The polarizability of endohedral fullerenes is slightly smaller than the polarizability of the corresponding bare carbon fullerenes. The application of the site specific polarizabilities to C60@C240 and C60@C180 onions shows that, compared to the polarizability of isolated C60 fullerene, the encapsulation of the C60 in C240 and C180 fullerenes reduces its polarizability by 75% and 83%, respectively. The differences in the polarizability of C60 in the two onions is a result of differences in the bonding (intershell electron transfer), fullerene shell relaxations, and intershell separations. The site specific analysis further shows that the outer atoms in a fullerene shell contribute most to the fullerene polarizability

  20. Site specific atomic polarizabilities in endohedral fullerenes and carbon onions

    Energy Technology Data Exchange (ETDEWEB)

    Zope, Rajendra R., E-mail: rzope@utep.edu; Baruah, Tunna [Department of Physics, The University of Texas at El Paso, El Paso, Texas 79958 (United States); Computational Science Program, The University of Texas at El Paso, El Paso, Texas 79958 (United States); Bhusal, Shusil; Basurto, Luis [Department of Physics, The University of Texas at El Paso, El Paso, Texas 79958 (United States); Jackson, Koblar [Physics Department and Science of Advanced Materials Ph.D. Program, Central Michigan University, Mt. Pleasant, Michigan 48859 (United States)

    2015-08-28

    We investigate the polarizability of trimetallic nitride endohedral fullerenes by partitioning the total polarizability into site specific components. This analysis indicates that the polarizability of the endohedral fullerene is essentially due to the outer fullerene cage and has insignificant contribution from the encapsulated unit. Thus, the outer fullerene cages effectively shield the encapsulated clusters and behave like Faraday cages. The polarizability of endohedral fullerenes is slightly smaller than the polarizability of the corresponding bare carbon fullerenes. The application of the site specific polarizabilities to C{sub 60}@C{sub 240} and C{sub 60}@C{sub 180} onions shows that, compared to the polarizability of isolated C{sub 60} fullerene, the encapsulation of the C{sub 60} in C{sub 240} and C{sub 180} fullerenes reduces its polarizability by 75% and 83%, respectively. The differences in the polarizability of C{sub 60} in the two onions is a result of differences in the bonding (intershell electron transfer), fullerene shell relaxations, and intershell separations. The site specific analysis further shows that the outer atoms in a fullerene shell contribute most to the fullerene polarizability.

  1. Polarizability of a crystal with impurities

    International Nuclear Information System (INIS)

    The expression for the complex frequency- and wavevector-dependent longitudinal electronic polarizability due to the presence of a weak static disorder (e.g. impurities) in a crystal with an arbitrary band structure is derived. The quantum kinetic equation in the self-consistent-field approximation is solved, expanding the one-particle density operator in powers of the screened static imperfection field and a weak perturbing electric field. The polarizability is determined by the induced electronic charge density quadratic in the imperfection field and linear in the perturbing field, averaged over the statistical distribution of imperfections. The obtained expression, which accounts properly for the collective effects in the electronic plasma, takes also into account the polar coupling of the plasma with longitudinal optical phonons. The conductivity in the optical limit (q-vector→O) is calculated, and the correspondence with one-band effective-mass approximation is established. (author)

  2. Parity and time reversal violating nuclear polarizability

    CERN Document Server

    Flambaum, V V; Mititelu, G

    2000-01-01

    We propose a nuclear mechanism which can induce an atomic electric dipole moment (EDM). Parity and time reversal violating (P,T-odd) nuclear forces generate a mixed P,T-odd nuclear polarizability beta_{ik} (defined by an energy shift U = -beta_{ik} E_{i}H_{k}, E is electric field and H magnetic field). The interaction of atomic electrons with beta_{ik} produces an atomic EDM. We performed an analytical calculation of the P,T-odd nuclear polarizability and estimated the value for the induced atomic EDM. The measurements of atomic EDMs can provide information about P,T-odd nuclear forces and test models of CP-violation.

  3. Casimir Friction Force Between Polarizable Media

    CERN Document Server

    Høye, Johan S

    2012-01-01

    This work is a continuation of our recent series of papers on Casimir friction, for a pair of particles of low relative particle velocity. Each particle is modeled as a simple harmonic oscillator. Our basic method, as before, is the use of quantum mechanical statistical mechanics, involving the Kubo formula, at finite temperature. In this work we begin by analyzing the Casimir friction between two particles polarizable in all spatial directions, this being a generalization of our study in EPL 91, 60003 (2010), which was restricted to a pair of particles with longitudinal polarization only. For simplicity the particles are taken to interact via the electrostatic dipole-dipole interaction. Thereafter, we consider the Casimir friction between one particle and a dielectric half-space, and also the friction between two dielectric half-spaces. Finally, we consider general polarizabilities (beyond the simple one-oscillator form), and show how friction occurs at finite temperature when finite frequency regions of the...

  4. Polarizability tensor and Kramers-Heisenberg induction

    International Nuclear Information System (INIS)

    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 scattering by atoms. The main requirements underlying the present approach are a separate non-Hermitian part of the Hamiltonian and a frequency dependent damping, which is zero for the static case. Resonant and antiresonant exponentials are both found to be necessary to obtain a proper static response. It is concluded that even parity for the damping has to be preferred from the theoretical point of view, although odd and asymmetric parity yield virtually the same polarizability. The electromagnetic response can still be written in terms of a single complex frequency, in agreement with the requirements of electrodynamics. The resulting expression is suited for the treatment of nonisotropic systems

  5. Casimir Friction Force Between Polarizable Media

    OpenAIRE

    Høye, Johan S.; Brevik, Iver

    2012-01-01

    This work is a continuation of our recent series of papers on Casimir friction, for a pair of particles of low relative particle velocity. Each particle is modeled as a simple harmonic oscillator. Our basic method, as before, is the use of quantum mechanical statistical mechanics, involving the Kubo formula, at finite temperature. In this work we begin by analyzing the Casimir friction between two particles polarizable in all spatial directions, this being a generalization of our study in EPL...

  6. Measurement of the Pion Polarizability at COMPASS

    OpenAIRE

    Huber, Stefan

    2014-01-01

    The value of the pion polarizability is predicted with high precision by Chiral Perturbation Theory. However, the existing experimental values are at tension with this prediction as well as among themselves. The COMPASS experiment at the CERN SPS accesses pion-photon reactions via the Primakoff effect, where high-energetic pions react with the quasi-real photon field surrounding the target nuclei. Flagship channel is the Primakoff reaction in which a single real photon is produced, giving acc...

  7. 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.

  8. Quantum Gravitational Force Between Polarizable Objects.

    Science.gov (United States)

    Ford, L H; Hertzberg, Mark P; Karouby, J

    2016-04-15

    Since general relativity is a consistent low energy effective field theory, it is possible to compute quantum corrections to classical forces. Here we compute a quantum correction to the gravitational potential between a pair of polarizable objects. We study two distant bodies and compute a quantum force from their induced quadrupole moments due to two-graviton exchange. The effect is in close analogy to the Casimir-Polder and London-van der Waals forces between a pair of atoms from their induced dipole moments due to two photon exchange. The new effect is computed from the shift in vacuum energy of metric fluctuations due to the polarizability of the objects. We compute the potential energy at arbitrary distances compared to the wavelengths in the system, including the far and near regimes. In the far distance, or retarded, regime, the potential energy takes on a particularly simple form: V(r)=-3987ℏcG^{2}α_{1S}α_{2S}/(4πr^{11}), where α_{1S}, α_{2S} are the static gravitational quadrupole polarizabilities of each object. We provide estimates of this effect. PMID:27127955

  9. Quantum Gravitational Force Between Polarizable Objects

    Science.gov (United States)

    Ford, L. H.; Hertzberg, Mark P.; Karouby, J.

    2016-04-01

    Since general relativity is a consistent low energy effective field theory, it is possible to compute quantum corrections to classical forces. Here we compute a quantum correction to the gravitational potential between a pair of polarizable objects. We study two distant bodies and compute a quantum force from their induced quadrupole moments due to two-graviton exchange. The effect is in close analogy to the Casimir-Polder and London-van der Waals forces between a pair of atoms from their induced dipole moments due to two photon exchange. The new effect is computed from the shift in vacuum energy of metric fluctuations due to the polarizability of the objects. We compute the potential energy at arbitrary distances compared to the wavelengths in the system, including the far and near regimes. In the far distance, or retarded, regime, the potential energy takes on a particularly simple form: V (r )=-3987 ℏc G2α1 Sα2 S/(4 π r11) , where α1 S , α2 S are the static gravitational quadrupole polarizabilities of each object. We provide estimates of this effect.

  10. Polarizability of the active site of cytochrome c reduces the activation barrier for electron transfer

    Science.gov (United States)

    Dinpajooh, Mohammadhasan; Martin, Daniel R.; Matyushov, Dmitry V.

    2016-06-01

    Enzymes in biology’s energy chains operate with low energy input distributed through multiple electron transfer steps between protein active sites. The general challenge of biological design is how to lower the activation barrier without sacrificing a large negative reaction free energy. We show that this goal is achieved through a large polarizability of the active site. It is polarized by allowing a large number of excited states, which are populated quantum mechanically by electrostatic fluctuations of the protein and hydration water shells. This perspective is achieved by extensive mixed quantum mechanical/molecular dynamics simulations of the half reaction of reduction of cytochrome c. The barrier for electron transfer is consistently lowered by increasing the number of excited states included in the Hamiltonian of the active site diagonalized along the classical trajectory. We suggest that molecular polarizability, in addition to much studied electrostatics of permanent charges, is a key parameter to consider in order to understand how enzymes work.

  11. Polarizability of the active site of cytochrome c reduces the activation barrier for electron transfer

    Science.gov (United States)

    Dinpajooh, Mohammadhasan; Martin, Daniel R.; Matyushov, Dmitry V.

    2016-01-01

    Enzymes in biology’s energy chains operate with low energy input distributed through multiple electron transfer steps between protein active sites. The general challenge of biological design is how to lower the activation barrier without sacrificing a large negative reaction free energy. We show that this goal is achieved through a large polarizability of the active site. It is polarized by allowing a large number of excited states, which are populated quantum mechanically by electrostatic fluctuations of the protein and hydration water shells. This perspective is achieved by extensive mixed quantum mechanical/molecular dynamics simulations of the half reaction of reduction of cytochrome c. The barrier for electron transfer is consistently lowered by increasing the number of excited states included in the Hamiltonian of the active site diagonalized along the classical trajectory. We suggest that molecular polarizability, in addition to much studied electrostatics of permanent charges, is a key parameter to consider in order to understand how enzymes work. PMID:27306204

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

    OpenAIRE

    Coles, Jonathan P.; Masella, Michel

    2014-01-01

    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 embed...

  13. Hydration Free Energy from Orthogonal Space Random Walk and Polarizable Force Field

    OpenAIRE

    Abella, Jayvee R.; Cheng, Sara Y.; Wang, Qiantao; Yang, Wei; Ren, Pengyu

    2014-01-01

    The orthogonal space random walk (OSRW) method has shown enhanced sampling efficiency in free energy calculations from previous studies. In this study, the implementation of OSRW in accordance with the polarizable AMOEBA force field in TINKER molecular modeling software package is discussed and subsequently applied to the hydration free energy calculation of 20 small organic molecules, among which 15 are positively charged and five are neutral. The calculated hydration free energies of these ...

  14. An Angular Overlap Model for Cu(II) Ion in the AMOEBA Polarizable Force Field

    OpenAIRE

    Xiang, Jin Yu; Ponder, Jay W.

    2013-01-01

    An extensible polarizable force field for transition metal ion was developed based on AMOEBA and the angular overlap model (AOM) with consistent treatment of electrostatics for all atoms. Parameters were obtained by fitting molecular mechanics (MM) energies to various ab initio gas-phase calculations. The results of parameterization were presented for copper (II) ion ligated to water and model fragments of amino acid residues involved in the copper binding sites of type 1 copper proteins. Mol...

  15. Analysis of polarizability measurements made with atom interferometry

    OpenAIRE

    Gregoire, Maxwell D.; Brooks, Nathan; 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 os...

  16. Polarizability Tensor Calculation: Induced Local Charge and Current Distributions

    OpenAIRE

    Yazdi, Mohammad; Albooyeh, Mohammad; Komjani, Nader; Simovski, Constantin

    2015-01-01

    We develop a semi-analytical approach to calculate the polarizability tensors of an arbitrary individual scatterer. The approach is based on the calculation of induced electric and/or magnetic dipole moments on the scatterer. By taking the advantages of the present approach, we calculate the individual polarizability tensors of an isolated scatterer in a homogeneous isotropic medium. Moreover, we obtain the polarizability tensors of scatterers located between two different isotropic media. Fu...

  17. Polarizability of nanowires at surfaces: Exact solution for general geometry

    OpenAIRE

    Jung, Jesper; Pedersen, Thomas G.

    2012-01-01

    The polarizability of a nanostructure is an important parameter that determines the optical properties. An exact semi-analytical solution of the electrostatic polarizability of a general geometry consisting of two segments forming a cylinder that can be arbitrarily buried in a substrate is derived using bipolar coordinates, cosine-, and sine-transformations. Based on the presented expressions, we analyze the polarizability of several metal nanowire geometries that are important within plasmon...

  18. A Valence Bond Model for Aqueous Cu(II) and Zn(II) Ions in the AMOEBA Polarizable Force Field

    OpenAIRE

    Xiang, Jin Yu; Ponder, Jay W.

    2012-01-01

    A general molecular mechanics (MM) model for treating aqueous Cu2+ and Zn2+ ions was developed based on valence bond (VB) theory and incorporated into the AMOEBA polarizable force field. Parameters were obtained by fitting molecular mechanics energies to that computed by ab initio methods for gas phase tetra- and hexa-aqua metal complexes. Molecular dynamics (MD) simulations using the proposed AMOEBA-VB model were performed for each transition metal ion in aqueous solution and solvent coordin...

  19. Anisotropic optical trapping of ultracold erbium atoms

    Science.gov (United States)

    Dulieu, Olivier; Lepers, Maxence; Wyart, Jean-Francois

    2014-05-01

    We calculate the complex dynamic dipole polarizability of ground-state erbium, a rare-earth atom that was recently Bose-condensed. This quantity determines the trapping conditions of cold atoms in an optical trap. 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 several yet unobserved energy levels 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-symmetric atom, in spite of its large electronic angular momentum. We find a mostly isotropic van der Waals interaction between two ground-state erbium atoms, with a coefficient C6iso= 1760 a.u.. On the contrary, the photon-scattering rate is strongly anisotropic with respect to the polarization of the trapping light. also at LERMA, UMR8112, Observatoire de Paris-Meudon, Univ. Pierre et Marie Curie, Meudon, France.

  20. Mechanism of a strongly anisotropic Mo-III-CN-Mn-II 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

    OpenAIRE

    Mironov, VS; Chibotaru, Liviu; Ceulemans, Arnout

    2003-01-01

    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 i...

  1. Combining a polarizable force-field and a coarse-grained polarizable solvent model: application to long dynamics simulations of bovine pancreatic trypsin inhibitor.

    Science.gov (United States)

    Masella, Michel; Borgis, Daniel; Cuniasse, Philippe

    2008-08-01

    The dynamic coupling between a polarizable protein force field and a particle-based implicit solvent model is described. The polarizable force field, TCPEp, developed recently to simulate protein systems, is characterized by a reduced number of polarizable sites, with a substantial gain in efficiency for an equal chemical accuracy. The Polarizable Pseudo-Particle (PPP) solvent model represents the macroscopic solvent polarization by induced dipoles placed on mobile Lennard-Jones pseudo-particles. The solvent-induced dipoles are sensitive to the solute electric field, but not to each other, so that the computational cost of solvent-solvent interactions is basically negligible. The solute and solvent induced dipoles are determined self-consistently and the equations of motion are solved using an efficient iterative multiple time step procedure. The solvation cost with respect to vacuum simulations is shown to decrease with solute size: the estimated multiplicative factor is 2.5 for a protein containing about 1000 atoms, and as low as 1.15 for 8000 atoms. The model is tested for six 20 ns molecular dynamics trajectories of a traditional benchmark system: the hydrated Bovine Pancreatic Trypsin Inhibitor (BPTI). Even though the TCPEp parameters have not been refined to be used with the solvent PPP model, we observe a good conservation of the BPTI structure along the trajectories. Moreover, our approach is able to provide a description of the protein solvation thermodynamic at the same accuracy as the standard Poisson-Boltzman continuum methods. It provides in addition a good description of the microscopic structural aspects concerning the solute/solvent interaction. PMID:18351600

  2. Radiative corrections for pion polarizability experiments

    International Nuclear Information System (INIS)

    We use the semi-analytical program RCFORGV to evaluate radiative corrections to one-photon radiative emission in the high-energy scattering of pions in the Coulomb field of a nucleus with atomic number Z. It is shown that radiative corrections can simulate a pion polarizability effect. The average effect is αrcπ=-βrcπ=(0.20±0.05) x 10-43 cm3, for pion energies 40-600 GeV. We also study the range of applicability of the equivalent photon approximation in describing one-photon radiative emission. (author). 21 refs, 6 figs, 1 tab

  3. Polarizabilities of the Ps Negative Ion

    Science.gov (United States)

    Bhatia, A. K.; Drachman, Richard J.

    2007-01-01

    We have calculated polarizabilities (alpha(sub l), beta(sub 1), gamma(sub l), alpha(sub 2), beta(sub 2), and gamma(sub 2)) of Ps(sup -) by the pseudostate method. These parameters can be used to calculate Rydberg states of Ps(sup -) in the presence of an external electron with high quantum numbers N and L. They are also of importance in a system containing Ps(sup -) bound to a proton [PsH], and also Rydberg states of Ps(sub 2).

  4. Polarizability effects in electronic and muonic atoms

    OpenAIRE

    Bernabeu, J.; Ericson, Torleif E. O.

    1983-01-01

    TheS state polarizability shifts are derived from the virtual forward Compton scattering in the unretarded dipole approximation. In the non-relativistic limit ωN/2m≪1, the shift is proportional to the photonuclear sum rule σ−3/2, while in the relativistic limit ωN/2m≫1 it is proportional to a logarithmically weighted σ−2 sum rule. In both cases, the characteristic momentum transfer is (2mωN)1/2. The non-locality from the intermediate lepton propagation removes the divergence typical of the st...

  5. Induced toroid structures and toroid polarizabilities

    International Nuclear Information System (INIS)

    The frequency-dependent toroid dipole polarizability γ(ω) of a (nonrelativistic, spinless) hydrogen-like atom in its ground state is calculated analytically in terms of two Gauss hypergeometric functions. The static result reads simply γ(ω=0)=(23/60)α2Z-4a05 (α - fine structure constant, Z - nucleus charge number, a0 - Bohr radius). Comparing the present evaluations for H-like atoms with previous ones for pions, one sees that the role of the induced toroid moments (as against that of the usual electric ones) increases considerably when passing from atomic to particle physics

  6. 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...

  7. 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.

  8. Time-resolved spectra of polar-polarizable chromophores in solution

    CERN Document Server

    Terenziani, F; Terenziani, Francesca; Painelli, Anna

    2003-01-01

    A recently proposed model for steady-state spectra of polar-polarizable chromophores is extended to describe time-resolved spectra. The model, based on a two-state picture for the solute and on a continuum overdamped description for the (polar) solvent, grasps the essential physics of solvation dynamics, as demonstrated by the comparison with experimental spectra. The solute (hyper)polarizability is responsible for spectroscopic features that cannot be rationalized within the standard picture based on a linear perturbative treatment of the solute-solvent interaction. In particular, the temporal evolution of band-shapes and the appearance of temporary isosbestic points, two common puzzling features of observed spectra, are natural consequences of the molecular hyperpolarizability and of the consequent coupling between solvation and vibrational degrees of freedom.

  9. A polarizable coarse-grained protein model for dissipative particle dynamics.

    Science.gov (United States)

    Peter, Emanuel K; Lykov, Kirill; Pivkin, Igor V

    2015-10-01

    We present a new coarse-grained polarizable protein model for dissipative particle dynamics (DPD) method. This method allows large timesteps in particle-based systems and speeds up sampling by many orders of magnitude. Our new model is based on the electrostatic polarization of the protein backbone and a detailed representation of the sidechains in combination with a polarizable water model. We define our model parameters using the experimental structures of two proteins, TrpZip2 and TrpCage. Backmapping and subsequent short replica-exchange molecular dynamics runs verify our approach and show convergence to the experimental structures on the atomistic level. We validate our model on five different proteins: GB1, the WW-domain, the B-domain of Protein A, the peripheral binding subunit and villin headpiece. PMID:26339692

  10. Hydration Free Energy from Orthogonal Space Random Walk and Polarizable Force Field.

    Science.gov (United States)

    Abella, Jayvee R; Cheng, Sara Y; Wang, Qiantao; Yang, Wei; Ren, Pengyu

    2014-07-01

    The orthogonal space random walk (OSRW) method has shown enhanced sampling efficiency in free energy calculations from previous studies. In this study, the implementation of OSRW in accordance with the polarizable AMOEBA force field in TINKER molecular modeling software package is discussed and subsequently applied to the hydration free energy calculation of 20 small organic molecules, among which 15 are positively charged and five are neutral. The calculated hydration free energies of these molecules are compared with the results obtained from the Bennett acceptance ratio method using the same force field, and overall an excellent agreement is obtained. The convergence and the efficiency of the OSRW are also discussed and compared with BAR. Combining enhanced sampling techniques such as OSRW with polarizable force fields is very promising for achieving both accuracy and efficiency in general free energy calculations. PMID:25018674

  11. 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.

  12. 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.

  13. Polarizability Tensor Calculation: Induced Local Charge and Current Distributions

    CERN Document Server

    Yazdi, Mohammad; Komjani, Nader; Simovski, Constantin

    2015-01-01

    We develop a semi-analytical approach to calculate the polarizability tensors of an arbitrary individual scatterer. The approach is based on the calculation of induced electric and/or magnetic dipole moments on the scatterer. By taking the advantages of the present approach, we calculate the individual polarizability tensors of an isolated scatterer in a homogeneous isotropic medium. Moreover, we obtain the polarizability tensors of scatterers located between two different isotropic media. Furthermore, due to the nature of the proposed method, we may determine the effective polarizability of a scatterer in a periodic array. To this end and for comparison reasons, we investigate two other methods for calculating effective polarizability tensors of scatterers in a two-dimensional periodic array. The proposed approach, in comparison to other reported approaches, is simpler, easily implemented, and does not require spherical harmonic expansion or complicated far-field calculations. We examine the validity of the ...

  14. Quantum Gravitational Force Between Polarizable Objects

    CERN Document Server

    Ford, L H; Karouby, J

    2015-01-01

    Since general relativity is a consistent low energy effective field theory, it is possible to compute quantum corrections to classical forces. Here we compute a quantum correction to the gravitational potential between a pair of polarizable objects. We study two distant bodies and compute a quantum force from their induced quadrupole moments due to two graviton exchange. The effect is in close analogy to the Casimir-Polder and London-van der Waals forces between a pair of atoms from their induced dipole moments due to two photon exchange. The new effect is computed from the shift in vacuum energy of metric fluctuations due to the polarizability of the objects. We compute the potential energy at arbitrary distances compared to the wavelengths in the system, including the far and near regimes. In the far distance, or retarded, regime, the potential energy takes on a particularly simple form: $V(r)=-3987\\,\\hbar\\,c\\,G^2\\alpha_{1S}\\,\\alpha_{2S}/(4\\,\\pi\\,r^{11})$, where $\\alpha_{1S},\\,\\alpha_{2S}$ are the static gr...

  15. Polarizability corrections in stimulated Raman propagation

    International Nuclear Information System (INIS)

    Traditional descriptions of stimulated Raman scattering relate the various Stokes and anti-Stokes fields to the incident pump field by means of a polarizability (tensor). This description is usable for pulsed radiation but it fails when the pump carrier frequency coincides with a resonant frequency of the medium. We here describe a simple procedure for correcting the traditional polarizability approximation for pulse envelopes so as to account for effects of finite pump bandwidth. The correction amounts to the introduction of an auxiliary field envelope that incorporates pump dispersion. We apply this procedure to the equations for a degenerate, Doppler broadened ensemble of three-level atoms, in which the uppermost (virtual) level is close to resonance with the pump carrier frequency. This system becomes a two-level Raman system, but with a correction to the Raman Hamiltonian and the propagation equation. The plane-wave propagation equations presented include dispersive as well as Raman effects, and allow arbitrary combinations of field polarizations. We comment on several incidental aspects of Raman propagation, including dynamic Stark shifts, sublevel averages and fluence equations

  16. Pion and Kaon Polarizabilities and Radiative Transitions

    CERN Document Server

    Moinester, M A; Moinester, Murray A.; Steiner, Victor

    1998-01-01

    CERN COMPASS plans measurements of gamma-pi and gamma-K interactions using 50-280 GeV pion (kaon) beams and a virtual photon target. Pion (kaon) polarizabilities and radiative transitions will be measured via Primakoff effect reactions such as pi+gamma->pi'+gamma and pi+gamma->meson. The former can test a precise prediction of chiral symmetry; the latter for pi+gamma->a1(1260) is important for understanding the polarizability. The radiative transition of a pion to a low mass two-pion system, pi+gamma->pi+pi0, can also be studied to measure the chiral anomaly amplitude F(3pi) (characterizing gamma->3pi), arising from the effective Chiral Lagrangian. We review here the motivation for the above physics program. We describe the beam, target, detector, and trigger requirements for these experiments. We also describe FNAL SELEX attempts to study related physics via the interaction of 600 GeV pions with target electrons. Data analysis in progress aims to identify the reactions pi+e->pi'+e'+pi0 related to the chiral ...

  17. Measurement of the Charged-Pion Polarizability

    Science.gov (United States)

    Adolph, C.; Akhunzyanov, R.; Alexeev, M. G.; Alexeev, G. D.; Amoroso, A.; Andrieux, V.; Anosov, V.; Austregesilo, A.; Badełek, B.; Balestra, F.; Barth, J.; Baum, G.; Beck, R.; Bedfer, Y.; Berlin, A.; Bernhard, J.; Bicker, K.; Bieling, J.; Birsa, R.; Bisplinghoff, J.; Bodlak, M.; Boer, M.; Bordalo, P.; Bradamante, F.; Braun, C.; Bressan, A.; Büchele, M.; Burtin, E.; Capozza, L.; Chiosso, M.; Chung, S. U.; Cicuttin, A.; Colantoni, M.; Crespo, M. L.; Curiel, Q.; Dalla Torre, S.; Dasgupta, S. S.; Dasgupta, S.; Denisov, O. Yu.; Dinkelbach, A. M.; Donskov, S. V.; Doshita, N.; Duic, V.; Dünnweber, W.; Dziewiecki, M.; Efremov, A.; Elia, C.; Eversheim, P. D.; Eyrich, W.; Faessler, M.; Ferrero, A.; Filin, A.; Finger, M.; Finger, M.; Fischer, H.; Franco, C.; Du Fresne von Hohenesche, N.; Friedrich, J. M.; Frolov, V.; Gautheron, F.; Gavrichtchouk, O. P.; Gerassimov, S.; Geyer, R.; Gnesi, I.; Gobbo, B.; Goertz, S.; Gorzellik, M.; Grabmüller, S.; Grasso, A.; Grube, B.; Grussenmeyer, T.; Guskov, A.; Guthörl, T.; Haas, F.; von Harrach, D.; Hahne, D.; Hashimoto, R.; Heinsius, F. H.; Herrmann, F.; Hinterberger, F.; Höppner, Ch.; Horikawa, N.; D'Hose, N.; Huber, S.; Ishimoto, S.; Ivanov, A.; Ivanshin, Yu.; Iwata, T.; Jahn, R.; Jary, V.; Jasinski, P.; Jörg, P.; Joosten, R.; Kabuß, E.; Ketzer, B.; Khaustov, G. V.; Khokhlov, Yu. A.; Kisselev, Yu.; Klein, F.; Klimaszewski, K.; Koivuniemi, J. H.; Kolosov, V. N.; Kondo, K.; Königsmann, K.; Konorov, I.; Konstantinov, V. F.; Kotzinian, A. M.; Kouznetsov, O.; Krämer, M.; Kroumchtein, Z. V.; Kuchinski, N.; Kuhn, R.; Kunne, F.; Kurek, K.; Kurjata, R. P.; Lednev, A. A.; Lehmann, A.; Levillain, M.; Levorato, S.; Lichtenstadt, J.; Maggiora, A.; Magnon, A.; Makke, N.; Mallot, G. K.; Marchand, C.; Martin, A.; Marzec, J.; Matousek, J.; Matsuda, H.; Matsuda, T.; Meshcheryakov, G.; Meyer, W.; Michigami, T.; Mikhailov, Yu. V.; Miyachi, Y.; Moinester, M. A.; Nagaytsev, A.; Nagel, T.; Nerling, F.; Neubert, S.; Neyret, D.; Nikolaenko, V. I.; Novy, J.; Nowak, W.-D.; Nunes, A. S.; Olshevsky, A. G.; Orlov, I.; Ostrick, M.; Panknin, R.; Panzieri, D.; Parsamyan, B.; Paul, S.; Peshekhonov, D.; Platchkov, S.; Pochodzalla, J.; Polyakov, V. A.; Pretz, J.; Quaresma, M.; Quintans, C.; Ramos, S.; Regali, C.; Reicherz, G.; Rocco, E.; Rossiyskaya, N. S.; Ryabchikov, D. I.; Rychter, A.; Samoylenko, V. D.; Sandacz, A.; Sarkar, S.; Savin, I. A.; Sbrizzai, G.; Schiavon, P.; Schill, C.; Schlüter, T.; Schmidt, K.; Schmieden, H.; Schönning, K.; Schopferer, S.; Schott, M.; Shevchenko, O. Yu.; Silva, L.; Sinha, L.; Sirtl, S.; Slunecka, M.; Sosio, S.; Sozzi, F.; Srnka, A.; Steiger, L.; Stolarski, M.; Sulc, M.; Sulej, R.; Suzuki, H.; Szabelski, A.; Szameitat, T.; Sznajder, P.; Takekawa, S.; Ter Wolbeek, J.; Tessaro, S.; Tessarotto, F.; Thibaud, F.; Uhl, S.; Uman, I.; Virius, M.; Wang, L.; Weisrock, T.; Wilfert, M.; Windmolders, R.; Wollny, H.; Zaremba, K.; Zavertyaev, M.; Zemlyanichkina, E.; Ziembicki, M.; Zink, A.; Compass Collaboration

    2015-02-01

    The COMPASS collaboration at CERN has investigated pion Compton scattering, π-γ →π-γ , at center-of-mass energy below 3.5 pion masses. The process is embedded in the reaction π-Ni →π-γ Ni , which is initiated by 190 GeV pions impinging on a nickel target. The exchange of quasireal photons is selected by isolating the sharp Coulomb peak observed at smallest momentum transfers, Q2<0.0015 (GeV /c )2 . From a sample of 63 000 events, the pion electric polarizability is determined to be απ=(2.0 ±0. 6stat±0. 7syst)×1 0-4 fm3 under the assumption απ=-βπ, which relates the electric and magnetic dipole polarizabilities. It is the most precise measurement of this fundamental low-energy parameter of strong interaction that has been addressed since long by various methods with conflicting outcomes. While this result is in tension with previous dedicated measurements, it is found in agreement with the expectation from chiral perturbation theory. An additional measurement replacing pions by muons, for which the cross-section behavior is unambiguously known, was performed for an independent estimate of the systematic uncertainty.

  18. Current status of the AMOEBA polarizable force field.

    Science.gov (United States)

    Ponder, Jay W; Wu, Chuanjie; Ren, Pengyu; Pande, Vijay S; Chodera, John D; Schnieders, Michael J; Haque, Imran; Mobley, David L; Lambrecht, Daniel S; DiStasio, Robert A; Head-Gordon, Martin; Clark, Gary N I; Johnson, Margaret E; Head-Gordon, Teresa

    2010-03-01

    Molecular force fields have been approaching a generational transition over the past several years, moving away from well-established and well-tuned, but intrinsically limited, fixed point charge models toward more intricate and expensive polarizable models that should allow more accurate description of molecular properties. The recently introduced AMOEBA force field is a leading publicly available example of this next generation of theoretical model, but to date, it has only received relatively limited validation, which we address here. We show that the AMOEBA force field is in fact a significant improvement over fixed charge models for small molecule structural and thermodynamic observables in particular, although further fine-tuning is necessary to describe solvation free energies of drug-like small molecules, dynamical properties away from ambient conditions, and possible improvements in aromatic interactions. State of the art electronic structure calculations reveal generally very good agreement with AMOEBA for demanding problems such as relative conformational energies of the alanine tetrapeptide and isomers of water sulfate complexes. AMOEBA is shown to be especially successful on protein-ligand binding and computational X-ray crystallography where polarization and accurate electrostatics are critical. PMID:20136072

  19. Electronic Energy Transfer in Polarizable Heterogeneous Environments

    DEFF Research Database (Denmark)

    Svendsen, Casper Steinmann; Kongsted, Jacob

    2015-01-01

    Theoretical prediction of transport and optical properties of protein-pigment complexes is of significant importance when aiming at understanding the structure versus function relationship in such systems. Electronic energy transfer (EET) couplings represent a key property in this respect since...... such couplings provide important insight into the strength of interaction between photo-active pigments in protein-pigment complexes. Recently, attention has been payed to how the environment modifies or even controls the electronic couplings. To enable such theoretical predictions, a fully polarizable embedding...... of transition densities in the calculation of the electronic couplings - also when including the explicit environment contribution - can be replaced by a much simpler transition point charge description without comprising the quality of the model predictions....

  20. Electric dipole polarizability and the neutron skin

    CERN Document Server

    Piekarewicz, J; Colo, G; Nazarewicz, W; Paar, N; Reinhard, P -G; Roca-Maza, X; Vretenar, D

    2012-01-01

    The recent high-resolution measurement of the electric dipole (E1) polarizability (alphad) in 208Pb [Phys. Rev. Lett. 107, 062502 (2011)] provides a unique constraint on the neutron-skin thickness of this nucleus. The neutron-skin thickness (rskin) of 208Pb is a quantity of critical importance for our understanding of a variety of nuclear and astrophysical phenomena. To assess the model dependence of the correlation between alphad and rskin, we carry out systematic calculations for 208Pb, 132Sn, and 48Ca based on the nuclear density functional theory (DFT) using both non-relativistic and relativistic energy density functionals (EDFs). Our analysis indicates that whereas individual models exhibit a linear dependence between alphad and rskin, this correlation is not universal when one combines predictions from a host of different models. By averaging over these model predictions, we provide estimates with associated systematic errors for rskin and alphad for the nuclei under consideration. We conclude that prec...

  1. Electronic Energy Transfer in Polarizable Heterogeneous Environments

    DEFF Research Database (Denmark)

    Svendsen, Casper Steinmann; Kongsted, Jacob

    2015-01-01

    such couplings provide important insight into the strength of interaction between photo-active pigments in protein-pigment complexes. Recently, attention has been payed to how the environment modifies or even controls the electronic couplings. To enable such theoretical predictions, a fully polarizable...... higher-order multipole moments. We use this extended model to systematically examine three different ways of obtaining EET couplings in a heterogeneous medium ranging from use of the exact transition density to a point-dipole approximation. Several interesting observations are made including that...... explicit use of transition densities in the calculation of the electronic couplings - also when including the explicit environment contribution - can be replaced by a much simpler transition point charge description without comprising the quality of the model predictions....

  2. Halogen bonding. The role of the polarizability of the electron-pair donor.

    Science.gov (United States)

    Duarte, Darío J R; Sosa, Gladis L; Peruchena, Nélida M; Alkorta, Ibon

    2016-03-14

    The nature of F-BrX-R interactions (with X = F, Cl, Br, I and R = -H, -F) has been investigated through theoretical calculation of molecular potential electrostatic (MEP), molecular polarizability, atoms in molecules (AIM) analysis and energetic decomposition analysis (EDA). A detailed analysis of the MEPs reveals that considering only the static electrostatic interactions is not sufficient to explain the nature of these interactions. The molecular polarizabilities of X-R molecules suggest that the deformation capacity of the electronic cloud of the lone pairs of the X atom plays an important role in the stability of these complexes. The topological analysis of the L(r) = -¼∇(2)ρ(r) function and the detailed analysis of the atomic quadrupole moments reveal that the BrX interactions are electrostatic in nature. The electron acceptor Br atom causes a polarization of the electronic cloud (electronic induction) on the valence shell of the X atom. Finally, the electrostatic forces and charge transfer play an important role not only in the stabilization of the complex, but also in the determination of the molecular geometry of equilibrium. The dispersive and polarization forces do not influence the equilibrium molecular geometry. PMID:26900007

  3. The significance of polarizability in the analysis of liquid dielectric behaviour

    International Nuclear Information System (INIS)

    Observations of the variation of complex permittivity as a function of frequency have revealed that in some cases a single relaxation process is exhibited while in other cases two or more, or even a distribution of, relaxation times appear to be present. Some of the shortest relaxation times relate to processes which give rise to only small absorptions; these are not always made clearly evident by experimental observations. The suggestion has been made in the literature that they could become more evident if, instead of the usual plot of the variation with frequency with permittivity, a polarizability plot were to be adopted. Although this suggestion was made more than forty years ago, no detailed analysis seems yet to have appeared which elucidates the tangible advantages that would accrue if it were to be implemented and under what conditions. The aim of this paper is to investigate that question. During the course of the investigation, it emerged that the polarizability plot did not merely offer advantages in certain circumstances for the graphical display of experimental data. It is possible that molecular polarizability data might yield additional insights into the physical significance of dielectric measurements made on polar liquids

  4. 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.

  5. Solvation structure and dynamics of Ni2+(aq) from a polarizable force field

    International Nuclear Information System (INIS)

    Highlights: • We parameterize the Ni2+ 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 Ni2+(aq) are demonstrated. - Abstract: An aqueous solution of Ni2+ 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 Ni2+(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 Ni2+ 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(H2O)6]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 Ni2+(aq). This work documents possible approaches of parameterization of a transition metal within the AMOEBA force field

  6. 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...

  7. Magic wavelengths, matrix elements, polarizabilities, and lifetimes of Cs

    CERN Document Server

    Safronova, M S; Clark, Charles W

    2016-01-01

    Motivated by recent interest in their applications, we report a systematic study of Cs atomic properties calculated by a high-precision relativistic all-order method. Excitation energies, reduced matrix elements, transition rates, and lifetimes are determined for levels with principal quantum numbers $n \\leq 12$ and orbital angular momentum quantum numbers $l \\leq 3$. Recommended values and estimates of uncertainties are provided for a number of electric-dipole transitions and the electric dipole polarizabilities of the $ns$, $np$, and $nd$ states. We also report a calculation of the electric quadrupole polarizability of the ground state. We display the dynamic polarizabilities of the $6s$ and $7p$ states for optical wavelengths between 1160 nm and 1800 nm and identify corresponding magic wavelengths for the $6s-7p_{1/2}$, $6s-7p_{3/2}$ transitions. The values of relevant matrix elements needed for polarizability calculations at other wavelengths are provided.

  8. Magic wavelengths, matrix elements, polarizabilities, and lifetimes of Cs

    Science.gov (United States)

    Safronova, M. S.; Safronova, U. I.; Clark, Charles W.

    2016-07-01

    Motivated by recent interest in their applications, we report a systematic study of Cs atomic properties calculated by a high-precision relativistic all-order method. Excitation energies, reduced matrix elements, transition rates, and lifetimes are determined for levels with principal quantum numbers n ≤12 and orbital angular momentum quantum numbers l ≤3 . Recommended values and estimates of uncertainties are provided for a number of electric-dipole transitions and the electric dipole polarizabilities of the n s , n p , and n d states. We also report a calculation of the electric quadrupole polarizability of the ground state. We display the dynamic polarizabilities of the 6 s and 7 p states for optical wavelengths between 1160 and 1800 nm and identify corresponding magic wavelengths for the 6 s -7 p1 /2 and 6 s -7 p3 /2 transitions. The values of relevant matrix elements needed for polarizability calculations at other wavelengths are provided.

  9. Relativistic polarizabilities with the Lagrange-mesh method

    CERN Document Server

    Filippin, Livio; Baye, Daniel

    2016-01-01

    Relativistic dipolar to hexadecapolar polarizabilities of the ground state and some excited states of hydrogenic atoms are calculated by using numerically exact energies and wave functions obtained from the Dirac equation with the Lagrange-mesh method. This approach is an approximate variational method taking the form of equations on a grid because of the use of a Gauss quadrature approximation. The partial polarizabilities conserving the absolute value of the quantum number $\\kappa$ are also numerically exact with small numbers of mesh points. The ones where $|\\kappa|$ changes are very accurate when using three different meshes for the initial and final wave functions and for the calculation of matrix elements. The polarizabilities of the $n=2$ excited states of hydrogenic atoms are also studied with a separate treatment of the final states that are degenerate at the nonrelativistic approximation. The method provides high accuracies for polarizabilities of a particle in a Yukawa potential and is applied to a...

  10. Additional compact formulas for vibrational dynamic dipole polarizabilities and hyperpolarizabilities

    OpenAIRE

    Bishop, David M.; Luis Luis, Josep Maria; Kirtman, Bernard

    1998-01-01

    Compact expressions, complete through second order in electrical and/or mechanical anharmonicity, are given for the dynamic dipole vibrational polarizability and dynamic first and second vibrational hyperpolarizabilities. Certain contributions not previously formulated are now included

  11. 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).

  12. Proton polarizability correction to the hydrogen hyperfine splitting

    OpenAIRE

    Faustov, R. N.; Martynenko, A. P.; V.A. Saleev

    1998-01-01

    The contribution of \\Delta isobar to the correction on proton polarizability in the hyperfine splitting of hydrogen and muonic hydrogen is calculated with the account of the experimental data on N-\\Delta transition form factors.

  13. Anisotropic Stars II Stability

    CERN Document Server

    Dev, K; Dev, Krsna; Gleiser, Marcelo

    2003-01-01

    We investigate the stability of self-gravitating spherically symmetric anisotropic spheres under radial perturbations. We consider both the Newtonian and the full general-relativistic perturbation treatment. In the general-relativistic case, we extend the variational formalism for spheres with isotropic pressure developed by Chandrasekhar. We find that, in general, when the tangential pressure is greater than the radial pressure, the stability of the anisotropic sphere is enhanced when compared to isotropic configurations. In particular, anisotropic spheres are found to be stable for smaller values of the adiabatic index $\\gamma$.

  14. Dynamic polarizabilities for the low lying states of Ca+

    International Nuclear Information System (INIS)

    The dynamic polarizabilities of the 4s, 3d and 4p states of Ca+ are calculated using a relativistic structure model. The wavelengths at which the Stark shifts between different pairs of transitions are zero are calculated. Experimental determination of the magic wavelengths could prove useful in developing better atomic structure models and in particular lead to improved values of the polarizabilities for the Ca+(3d) states

  15. Electric dipole polarizability: from few- to many-body systems

    CERN Document Server

    Miorelli, Mirko; Barnea, Nir; Hagen, Gaute; Orlandini, Giuseppina; Papenbrock, Thomas

    2015-01-01

    We review the Lorentz integral transform coupled-cluster method for the calculation of the electric dipole polarizability. We benchmark our results with exact hyperspherical harmonics calculations for 4He and then we move to a heavier nucleus studying 16O. We observe that the implemented chiral nucleon-nucleon interaction at next-to-next-to-next-to-leading order underestimates the electric dipole polarizability.

  16. Investigating Neutron Polarizabilities through Compton Scattering on $^3He$

    OpenAIRE

    Choudhury, D.; Nogga, A.; Phillips, D.R.

    2007-01-01

    We examine manifestations of neutron electromagnetic polarizabilities in coherent Compton scattering from the Helium-3 nucleus. We calculate $\\gamma ^3He$ elastic scattering observables using chiral perturbation theory to next-to-leading order (${\\mathcal O}(e^2 Q)$). We find that the unpolarized differential cross section can be used to measure neutron electric and magnetic polarizabilities, while two double-polarization observables are sensitive to different linear combinations of the four ...

  17. The Polarizable Atomic Multipole-based AMOEBA Force Field for Proteins.

    Science.gov (United States)

    Shi, Yue; Xia, Zhen; Zhang, Jiajing; Best, Robert; Wu, Chuanjie; Ponder, Jay W; Ren, Pengyu

    2013-01-01

    Development of the AMOEBA (Atomic Multipole Optimized Energetics for Biomolecular Simulation) force field for proteins is presented. The current version (AMOEBA-2013) utilizes permanent electrostatic multipole moments through the quadrupole at each atom, and explicitly treats polarization effects in various chemical and physical environments. The atomic multipole electrostatic parameters for each amino acid residue type are derived from high-level gas phase quantum mechanical calculations via a consistent and extensible protocol. Molecular polarizability is modeled via a Thole-style damped interactive induction model based upon distributed atomic polarizabilities. Inter- and intramolecular polarization is treated in a consistent fashion via the Thole model. The intramolecular polarization model ensures transferability of electrostatic parameters among different conformations, as demonstrated by the agreement between QM and AMOEBA electrostatic potentials, and dipole moments of dipeptides. The backbone and side chain torsional parameters were determined by comparing to gas-phase QM (RI-TRIM MP2/CBS) conformational energies of dipeptides and to statistical distributions from the Protein Data Bank. Molecular dynamics simulations are reported for short peptides in explicit water to examine their conformational properties in solution. Overall the calculated conformational free energies and J-coupling constants are consistent with PDB statistics and experimental NMR results, respectively. In addition, the experimental crystal structures of a number of proteins are well maintained during molecular dynamics (MD) simulation. While further calculations are necessary to fully validate the force field, initial results suggest the AMOEBA polarizable multipole force field is able to describe the structure and energetics of peptides and proteins, in both gas-phase and solution environments. PMID:24163642

  18. Relativistic Quadrupole Polarizability for the Ground State of Hydrogen-Like Ions

    International Nuclear Information System (INIS)

    The static quadrupole polarizabilities for hydrogen-like ions from Z = 1 to Z = 100 in the 1S1/2 ground state are calculated to high precision by solving the Dirac equation using the B-spline Galerkin method. The results are consistent with the expression of Kaneko [J. Phys. B 10 (1977) 3347] at low Z. The quadrupole oscillator strength sum Σnf(2)gn is computed to be zero to a very high degree of precision. (atomic and molecular physics)

  19. Correlated, Static and Dynamic Polarizabilities of Small Molecules. Comparison of Four "Black Box" Methods

    DEFF Research Database (Denmark)

    Dalskov, Erik K.; Sauer, Stephan P. A.

    1998-01-01

    Molecular static and dynamic polarizabilities for thirteen small molecules have been calculated using four "black box" ab initio methods, the random phase approximation, RPA, the second-order polarization propagator approximation, SOPPA, the second-order polarization propagator approximation with...... were employed, Sadlej's medium size polarized basis set and Dunning's correlation consistent basis set of triple- quality augmented by two diffuse functions of each angular momentum (daug-cc-pVTZ). The results are compared to other theoretical results as well as to experimental values for the static...

  20. Chemical Potentials, Activity Coefficients and Solubility in Aqueous NaCl Solutions: Prediction by Polarizable Force Fields.

    Czech Academy of Sciences Publication Activity Database

    Moučka, F.; Smith, W.R.; Nezbeda, Ivo

    Ozarow Mazowiecki: Nobell Compressing sp. z o.o, 2015 - (Kosinsky, K.; Urbanczyk, M.; Žerko, S.), s. 93-94 ISBN N. R&D Projects: GA ČR GA15-19542S Institutional support: RVO:67985858 Keywords : chemical potentials * molecular simulations * polarizable force fields Subject RIV: CF - Physical ; Theoretical Chemistry http://rua.ua.es/dspace/bitstream/10045/50110/1/Book_of_Abstracts_EQUIFASE_X_2015.pdf

  1. 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

    2013-09-01

    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.

  2. High-frequency interaction-induced rototranslational wings of anisotropic nitrogen spectra

    International Nuclear Information System (INIS)

    The anisotropic rototranslational scattering spectra of nitrogen gas at high frequency up to 700 cm-1 for several temperatures and from low densities are analyzed in terms of new site-site (M3SV) intermolecular potential and interaction-induced pair polarizability models, using quantum spectral shapes computations. Our theoretical calculations take into account multipole contributions from the mean value and anisotropy of the dipole-dipole polarizability tensor α, two independent components of the dipole-octopole polarizability tensor E and dipole-dipole-quadrupole hyperpolarizability tensor B. The high-frequency wings are discussed in terms of the collision-induced rotational Rayleigh effect and estimates for the dipole-octopole polarizability |E 4| are obtained and checked with recent ab initio theoretical value. Good comparison is found in the frequency range 0-400 cm-1 between the theoretical and experimental spectra. When an exponential contribution [exp(-ν/ν 0)] with ν 0 = 425 cm-1 is considered to model very short-range light scattering mechanisms at room temperature, good agreement is found over the whole frequency range

  3. High-frequency interaction-induced rototranslational wings of anisotropic nitrogen spectra

    Energy Technology Data Exchange (ETDEWEB)

    El-Kader, M.S.A. [Department of Engineering Mathematics and Physics, Faculty of Engineering, Giza, 12211 (Egypt)], E-mail: mohamedsayedabdelkader@yahoo.com; Moustafa, S.I. [Department of Engineering Mathematics and Physics, Faculty of Engineering, Giza, 12211 (Egypt)

    2005-11-22

    The anisotropic rototranslational scattering spectra of nitrogen gas at high frequency up to 700 cm{sup -1} for several temperatures and from low densities are analyzed in terms of new site-site (M3SV) intermolecular potential and interaction-induced pair polarizability models, using quantum spectral shapes computations. Our theoretical calculations take into account multipole contributions from the mean value and anisotropy of the dipole-dipole polarizability tensor {alpha}, two independent components of the dipole-octopole polarizability tensor E and dipole-dipole-quadrupole hyperpolarizability tensor B. The high-frequency wings are discussed in terms of the collision-induced rotational Rayleigh effect and estimates for the dipole-octopole polarizability |E {sub 4}| are obtained and checked with recent ab initio theoretical value. Good comparison is found in the frequency range 0-400 cm{sup -1} between the theoretical and experimental spectra. When an exponential contribution [exp(-{nu}/{nu} {sub 0})] with {nu} {sub 0} = 425 cm{sup -1} is considered to model very short-range light scattering mechanisms at room temperature, good agreement is found over the whole frequency range.

  4. The multiple time step r-RESPA procedure and polarizable potentials based on induced dipole moments

    Science.gov (United States)

    Masella, Michel

    In the present study, we present an accelerating scheme based on the reversible multiple time step r-RESPA method to be used in molecular dynamics simulations with polarizable potentials based on induced dipole moments. Even if the induced dipoles are estimated with an iterative self-consistent procedure, this scheme significantly reduces the CPU time needed to perform a molecular dynamics simulation, up to a factor 2, as compared to the Car-Parrinello method where additional dynamical variables are introduced for the treatment of the induced dipoles. The tests show that stable and reliable molecular dynamics trajectories can be generated with that scheme, and that the physical properties derived from the trajectories are equivalent to those computed with the classical all atom iterative approach and the Car-Parrinello one.

  5. Averaging anisotropic cosmologies

    International Nuclear Information System (INIS)

    We examine the effects of spatial inhomogeneities on irrotational anisotropic cosmologies by looking at the average properties of anisotropic pressure-free models. Adopting the Buchert scheme, we recast the averaged scalar equations in Bianchi-type form and close the standard system by introducing a propagation formula for the average shear magnitude. We then investigate the evolution of anisotropic average vacuum models and those filled with pressureless matter. In the latter case we show that the backreaction effects can modify the familiar Kasner-like singularity and potentially remove Mixmaster-type oscillations. The presence of nonzero average shear in our equations also allows us to examine the constraints that a phase of backreaction-driven accelerated expansion might put on the anisotropy of the averaged domain. We close by assessing the status of these and other attempts to define and calculate 'average' spacetime behaviour in general relativity

  6. Anisotropic Metamaterial Optical Fibers

    CERN Document Server

    Pratap, Dheeraj; Pollock, Justin G; Iyer, Ashwin K

    2014-01-01

    Internal physical structure can drastically modify the properties of waveguides: photonic crystal fibers are able to confine light inside a hollow air core by Bragg scattering from a periodic array of holes, while metamaterial loaded waveguides for microwaves can support propagation at frequencies well below cutoff. Anisotropic metamaterials assembled into cylindrically symmetric geometries constitute light-guiding structures that support new kinds of exotic modes. A microtube of anodized nanoporous alumina, with nanopores radially emanating from the inner wall to the outer surface, is a manifestation of such an anisotropic metamaterial optical fiber. The nanopores, when filled with a plasmonic metal such as silver or gold, greatly increase the electromagnetic anisotropy. The modal solutions in anisotropic circular waveguides can be uncommon Bessel functions with imaginary orders.

  7. Polarizable Atomic Multipole Solutes in a Generalized Kirkwood Continuum.

    Science.gov (United States)

    Schnieders, Michael J; Ponder, Jay W

    2007-11-01

    The generalized Born (GB) model of continuum electrostatics is an analytic approximation to the Poisson equation useful for predicting the electrostatic component of the solvation free energy for solutes ranging in size from small organic molecules to large macromolecular complexes. This work presents a new continuum electrostatics model based on Kirkwood's analytic result for the electrostatic component of the solvation free energy for a solute with arbitrary charge distribution. Unlike GB, which is limited to monopoles, our generalized Kirkwood (GK) model can treat solute electrostatics represented by any combination of permanent and induced atomic multipole moments of arbitrary degree. Here we apply the GK model to the newly developed Atomic Multipole Optimized Energetics for Biomolecular Applications (AMOEBA) force field, which includes permanent atomic multipoles through the quadrupole and treats polarization via induced dipoles. A derivation of the GK gradient is presented, which enables energy minimization or molecular dynamics of an AMOEBA solute within a GK continuum. For a series of 55 proteins, GK electrostatic solvation free energies are compared to the Polarizable Multipole Poisson-Boltzmann (PMPB) model and yield a mean unsigned relative difference of 0.9%. Additionally, the reaction field of GK compares well to that of the PMPB model, as shown by a mean unsigned relative difference of 2.7% in predicting the total solvated dipole moment for each protein in this test set. The CPU time needed for GK relative to vacuum AMOEBA calculations is approximately a factor of 3, making it suitable for applications that require significant sampling of configuration space. PMID:26636202

  8. 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

  9. 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.

  10. 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.

  11. Theory and applications of atomic and ionic polarizabilities

    CERN Document Server

    Mitroy, J; Clark, Charles W

    2010-01-01

    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 initi...

  12. Plans for a measurement of pion polarizabilities at COMPASS

    International Nuclear Information System (INIS)

    The pion electromagnetic structure can be probed in π-+(A,Z)→π-+(A,Z)+γ Compton scattering in inverse kinematics (Primakoff reaction) and described by the electric (απ) and the magnetic (βπ) polarizabilities that depend on the rigidity of pion's internal structure as a composite particle. Values for pion polarizabilities can be extracted from the comparison of the differential cross section for scattering of point-like pions with the measured cross section. The opportunity to measure pion polarizability via the Primakoff reaction at the COMPASS experiment was studied with a π- beam of 190 GeV. The obtained results are used for preparation of the new measurement.

  13. Thermal Correction to the Molar Polarizability of a Boltzmann Gas

    CERN Document Server

    Jentschura, U D; Mohr, P J

    2013-01-01

    Metrology in atomic physics has been crucial for a number of advanced determinations of fundamental constants. In addition to very precise frequency measurements, the molar polarizability of an atomic gas has recently also been measured very accurately. Part of the motivation for the measurements is due to ongoing efforts to redefine the International System of Units (SI) for which an accurate value of the Boltzmann constant is needed. Here, we calculate the dominant shift of the molar polarizability in an atomic gas due to thermal effects. It is given by the relativistic correction to the dipole interaction, which emerges when the probing electric field is Lorenz transformed into the rest frame of the atoms that undergo thermal motion. While this effect is small when compared to currently available experimental accuracy, the relativistic correction to the dipole interaction is much larger than the thermal shift of the polarizability induced by blackbody radiation.

  14. Thermal correction to the molar polarizability of a Boltzmann gas

    Science.gov (United States)

    Jentschura, U. D.; Puchalski, M.; Mohr, P. J.

    2011-12-01

    Metrology in atomic physics has been crucial for a number of advanced determinations of fundamental constants. In addition to very precise frequency measurements, the molar polarizability of an atomic gas has recently also been measured very accurately. Part of the motivation for the measurements is due to ongoing efforts to redefine the International System of Units (SI), for which an accurate value of the Boltzmann constant is needed. Here we calculate the dominant shift of the molar polarizability in an atomic gas due to thermal effects. It is given by the relativistic correction to the dipole interaction, which emerges when the probing electric field is Lorentz transformed into the rest frame of the atoms that undergo thermal motion. While this effect is small when compared to currently available experimental accuracy, the relativistic correction to the dipole interaction is much larger than the thermal shift of the polarizability induced by blackbody radiation.

  15. 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

    2016-08-01

    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. PMID:27340904

  16. Dynamic polarizabilities for the low lying states of Ca+

    CERN Document Server

    Tang, Yong-Bo; Shi, Ting-Yun; Mitroy, J

    2013-01-01

    The dynamic polarizabilities of the 4s, 3d and 4p states of Ca$^+$, are calculated using a relativistic structure model. The wavelengths at which the Stark shifts between different pairs of transitions are zero are computed. Experimental determination of the magic wavelengths can be used to estimate the ratio of the $f_{3d_{J}\\to 4p_{J'}}$ and $f_{4s_{1/2} \\to 4p_{J'}}$ oscillator strengths. This could prove valuable in developing better atomic structure models and in particular lead to improved values of the polarizabilities needed in the evaluation of the blackbody radiation shift of the Ca$^+$ ion.

  17. 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.

  18. Polarizability of Fluid Droplets and the Kerr Effect on Microemulsions

    CERN Document Server

    Lisy, V

    2001-01-01

    Spheroidal fluid droplets immersed in another fluid and thermally fluctuating in the shape are considered. The polarizability of the droplet is evaluated up to the second order in the fluctuation amplitudes. The correlation functions of the polarizability tensor components are found and used to describe the polarized and depolarized scattering of light, and the Kerr effect on microemulsions. By comparison of the theoretical results with the Kerr constant measurements from the literature, we estimate the bending rigidity of the surfactant monolayer that separates the oil and water phases in droplet microemulsions.

  19. On the Newtonian 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); Fazel, M.R.; Stepanian, A. [University of Tehran, Department of Physics, Tehran (Iran, Islamic Republic of); Kohandel, M. [Alzahra University, Department of Sciences, Tehran (Iran, Islamic Republic of)

    2015-06-15

    In this paper we are concerned with the effects of an anisotropic pressure on the boundary conditions of the anisotropic Lane-Emden equation and the homology theorem. Some new exact solutions of this equation are derived. Then some of the theorems governing the Newtonian perfect fluid star are extended, taking the anisotropic pressure into account. (orig.)

  20. 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.

  1. Anisotropic Ambient Volume Shading.

    Science.gov (United States)

    Ament, Marco; Dachsbacher, Carsten

    2016-01-01

    We present a novel method to compute anisotropic shading for direct volume rendering to improve the perception of the orientation and shape of surface-like structures. We determine the scale-aware anisotropy of a shading point by analyzing its ambient region. We sample adjacent points with similar scalar values to perform a principal component analysis by computing the eigenvectors and eigenvalues of the covariance matrix. In particular, we estimate the tangent directions, which serve as the tangent frame for anisotropic bidirectional reflectance distribution functions. Moreover, we exploit the ratio of the eigenvalues to measure the magnitude of the anisotropy at each shading point. Altogether, this allows us to model a data-driven, smooth transition from isotropic to strongly anisotropic volume shading. In this way, the shape of volumetric features can be enhanced significantly by aligning specular highlights along the principal direction of anisotropy. Our algorithm is independent of the transfer function, which allows us to compute all shading parameters once and store them with the data set. We integrated our method in a GPU-based volume renderer, which offers interactive control of the transfer function, light source positions, and viewpoint. Our results demonstrate the benefit of anisotropic shading for visualization to achieve data-driven local illumination for improved perception compared to isotropic shading. PMID:26529745

  2. Dynamics of Anisotropic Universes

    CERN Document Server

    Pérez, J

    2006-01-01

    We present a general study of the dynamical properties of Anisotropic Bianchi Universes in the context of Einstein General Relativity. Integrability results using Kovalevskaya exponents are reported and connected to general knowledge about Bianchi dynamics. Finally, dynamics toward singularity in Bianchi type VIII and IX universes are showed to be equivalent in some precise sence.

  3. Novel recipe for double-hybrid density functional computations of linear and nonlinear polarizabilities of molecules and nanoclusters.

    Science.gov (United States)

    Alipour, Mojtaba

    2014-07-17

    Double-hybrid (DH) density functionals are now among the most applied methods for quantum chemical calculations within density functional theory (DFT). In this work, a new DH density functional is developed for linear and nonlinear optical properties of molecules and hydrogen-bonded nanoclusters. The proposed functional, denominated as PBEDH-P (-P stands for polarizability), is based on Perdew-Burke-Ernzerhof (PBE) exchange and correlation functionals and includes 68% Hartree-Fock exchange and 31% correlation from second-order Møller-Plesset perturbation theory (MP2). From the obtained results, PBEDH-P is shown to be accurate for the calculations of hyperpolarizability, isotropic and anisotropic polarizabilities, and dipole moment of molecules and hydrogen-bonded nanoclusters of H2O (neutral, protonated, and deprotonated), NH3, HF, and binary mixtures of HF-H2O. This novel DH functional not only reveals a considerable improvement in comparison to the recently proposed parameter-free and parametrized DHs but also seems to be superior to the MP2 method in some cases. Moreover, we find that using only contributions of electron pairs with opposite spin for the perturbative part within scaled opposite-spin scheme does not represent a great improvement over PBEDH-P. On the whole, our study nominates PBEDH-P as a promising model for the calculations of electric response properties, where the DH density functionals again come into play and further evidence of the quality of these approximations are highlighted. PMID:25003513

  4. 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.

  5. 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.

  6. 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...

  7. Ab Initio Extension of the AMOEBA Polarizable Force Field to Fe(2.).

    Science.gov (United States)

    Semrouni, David; Isley, William C; Clavaguéra, Carine; Dognon, Jean-Pierre; Cramer, Christopher J; Gagliardi, Laura

    2013-07-01

    We extend the AMOEBA polarizable molecular mechanics force field to the Fe(2+) cation in its singlet, triplet, and quintet spin states. Required parameters are obtained either directly from first principles calculations or optimized so as to reproduce corresponding interaction energy components in a hexaaquo environment derived from quantum mechanical energy decomposition analyses. We assess the importance of the damping of point-dipole polarization at short distance as well as the influence of charge-transfer for metal-water interactions in hydrated Fe(2+); this analysis informs the selection of model systems employed for parametrization. We validate our final Fe(2+) model through comparison of molecular dynamics (MD) simulations to available experimental data for aqueous ferrous ion in its quintet electronic ground state. PMID:26583987

  8. 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)

  9. Theory and applications of atomic and ionic polarizabilities

    International Nuclear Information System (INIS)

    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)

  10. Relativistic dynamical polarizability of hydrogen-like atoms

    International Nuclear Information System (INIS)

    Using the operator representation of the Dirac Coulomb Green function the analytical method in perturbation theory is employed in obtaining solutions of the Dirac equation for a hydrogen-like atom in a time-dependent electric field. The relativistic dynamical polarizability of hydrogen-like atoms is calculated and analysed. (Author)

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

    Science.gov (United States)

    Krause, Katharina; Klopper, Wim

    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. PMID:26827193

  12. Nucleon polarizabilities: From Compton scattering to hydrogen atom

    Science.gov (United States)

    Hagelstein, Franziska; Miskimen, Rory; Pascalutsa, Vladimir

    2016-05-01

    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 plots of the recent results and prospects for the near-future work.

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

    International Nuclear Information System (INIS)

    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

  14. 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.

  15. TOPICAL REVIEW: Theory and applications of atomic and ionic polarizabilities

    Science.gov (United States)

    Mitroy, J.; Safronova, M. S.; Clark, Charles W.

    2010-10-01

    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.

  16. Nuclear polarizability of helium isotopes in atomic transitions

    OpenAIRE

    Pachucki, K.; Moro, A. M.

    2006-01-01

    We estimate the nuclear polarizability correction to atomic transition frequencies in various helium isotopes. This effect is non-negligible for high precision tests of quantum electrodynamics or accurate determination of the nuclear charge radius from spectroscopic measurements in helium atoms and ions. In particular, it amounts to $28(3)$ kHz for 1S-2S transition in 4He+.

  17. Neutron polarizability. Possibilities of its determination in neutron experiments

    CERN Document Server

    Aleksandrov, Y A

    2001-01-01

    The history of question of neutron polarizability is discussed. Most of the neutron physical experiments conducted at neutron energies below 14 MeV to discover the electric polarizability of the neutron are reviewed.The existence of additional scattering after all known long range-related phenomena are taken into account are emphasized. In the keV neutron energy region, the effect of neutron polarizability on the angular distribution of scattering (over a wide range of angles) and the energy behavior of the total cross section of neutron interaction is studied. Finally, in the region of low energies (below 1 keV) the focus is on the influence of polarizability on the energy dependence of total neutron cross sections. It is emphasized that measurements at energies below several hundreds keV have not given any positive results yet due to the smallness of the experimental effect. Possible existence of an additional potential of neutron scattering on nuclei with a longer range than that of the usual nuclear poten...

  18. Quasichemical and structural analysis of polarizable anion hydration

    Science.gov (United States)

    Rogers, David M.; Beck, Thomas L.

    2010-01-01

    Quasichemical theory is utilized to analyze the relative roles of solute polarization and size in determining the structure and thermodynamics of bulk anion hydration for the Hofmeister series Cl-, Br-, and I-. Excellent agreement with experiment is obtained for whole salt hydration free energies using the polarizable AMOEBA force field. The total hydration free energies display a stronger dependence on ion size than on polarizability. The quasichemical approach exactly partitions the solvation free energy into inner-shell, outer-shell packing, and outer-shell long-ranged contributions by means of a hard-sphere condition. The inner-shell contribution becomes slightly more favorable with increasing ion polarizability, indicating electrostriction of the nearby waters. Small conditioning radii, even well inside the first maximum of the ion-water(oxygen) radial distribution function, result in Gaussian behavior for the long-ranged contribution that dominates the ion hydration free energy. This in turn allows for a mean-field treatment of the long-ranged contribution, leading to a natural division into first-order electrostatic, induction, and van der Waals terms. The induction piece exhibits the strongest ion polarizability dependence, while the larger-magnitude first-order electrostatic piece yields an opposing but weaker polarizability dependence. The van der Waals piece is small and positive, and it displays a small ion specificity. The sum of the inner-shell, packing, and long-ranged van der Waals contributions exhibits little variation along the anion series for the chosen conditioning radii, targeting electrostatic effects (influenced by ion size) as the largest determinant of specificity. In addition, a structural analysis is performed to examine the solvation anisotropy around the anions. As opposed to the hydration free energies, the solvation anisotropy depends more on ion polarizability than on ion size: increased polarizability leads to increased anisotropy

  19. Quasichemical and structural analysis of polarizable anion hydration.

    Science.gov (United States)

    Rogers, David M; Beck, Thomas L

    2010-01-01

    Quasichemical theory is utilized to analyze the relative roles of solute polarization and size in determining the structure and thermodynamics of bulk anion hydration for the Hofmeister series Cl(-), Br(-), and I(-). Excellent agreement with experiment is obtained for whole salt hydration free energies using the polarizable AMOEBA force field. The total hydration free energies display a stronger dependence on ion size than on polarizability. The quasichemical approach exactly partitions the solvation free energy into inner-shell, outer-shell packing, and outer-shell long-ranged contributions by means of a hard-sphere condition. The inner-shell contribution becomes slightly more favorable with increasing ion polarizability, indicating electrostriction of the nearby waters. Small conditioning radii, even well inside the first maximum of the ion-water(oxygen) radial distribution function, result in Gaussian behavior for the long-ranged contribution that dominates the ion hydration free energy. This in turn allows for a mean-field treatment of the long-ranged contribution, leading to a natural division into first-order electrostatic, induction, and van der Waals terms. The induction piece exhibits the strongest ion polarizability dependence, while the larger-magnitude first-order electrostatic piece yields an opposing but weaker polarizability dependence. The van der Waals piece is small and positive, and it displays a small ion specificity. The sum of the inner-shell, packing, and long-ranged van der Waals contributions exhibits little variation along the anion series for the chosen conditioning radii, targeting electrostatic effects (influenced by ion size) as the largest determinant of specificity. In addition, a structural analysis is performed to examine the solvation anisotropy around the anions. As opposed to the hydration free energies, the solvation anisotropy depends more on ion polarizability than on ion size: increased polarizability leads to increased

  20. Weak polyelectrolytes in the presence of counterion condensation with ions of variable size and polarizability

    International Nuclear Information System (INIS)

    Light scattering and viscometric measurements on weak polyelectrolytes show two important aspects of counterion condensation, namely, non-monotonic variation in the polyelectrolyte size with the increase in the electrostatic strength, and, monovalent counterion selectivity in determining the nature of collapse transition at high electrostatic strengths. Here, we present a self-consistent variational theory for weak polyelectrolytes which includes the effects of the polarizability of monovalent counterions. Our theory reproduces several experimental findings including non-monotonic conformational size with the variation in the electrostatic strength and a shift from a continuous to a discontinuous collapse transition with the increase in the dipole strength of condensed ions. At low dipole strength and high electrostatic strength, our theory predicts a series of solvent quality driven size transitions spanning the re-entrant poor, theta and good solvent regimes. At high dipole strength, the size remains that of a compact globule independent of solvent quality. The dipole strength of the ion-pair formed due to counterion condensation, which depends on the size and polarizability of the monovalent counterions, is found to be an important molecular parameter in determining the nature of collapse transition, and the size of the collapsed state at high electrostatic strength. (paper)

  1. Solvation structure and dynamics of Ni2+(aq) from a polarizable force field

    Science.gov (United States)

    Mareš, Jiří; Vaara, Juha

    2014-10-01

    An aqueous solution of Ni2+ 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 Ni2+(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 Ni2+ 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(H2O)6 ] 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 Ni2+(aq). This work documents possible approaches of parameterization of a transition metal within the AMOEBA force field.

  2. Casimir-Polder force for a polarizable molecule near a dielectric substrate out of thermal equilibrium

    Science.gov (United States)

    Zhou, Wenting; Yu, Hongwei

    2015-05-01

    We demonstrate that the Casimir-Polder force for a molecule near the surface of a real dielectric substrate out of thermal equilibrium displays distinctive behaviors as compared to that at thermal equilibrium. In particular, when the molecule-substrate separation is much less than the molecular transition wavelength, the CP force in the high-temperature limit can be dramatically manipulated by varying the relative magnitude of the temperatures of the substrate and the environment so that the attractive-to-repulsive transition can occur beyond a certain threshold temperature of either the substrate or the environment depending on which one is higher for molecules both in the ground and excited states. More remarkably, when the separation is comparable to the wavelength, such transitions which are impossible at thermal equilibrium may happen for longitudinally polarizable molecules with a small permittivity, while for isotropically polarizable ones the transitions can even occur at room temperature for some dielectric substrates such as sapphire and graphite which is much lower than the temperature for the transition to take place in the thermal equilibrium case, thus making the experimental demonstration of such force transitions easier.

  3. 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

  4. Anisotropic progressive photon mapping

    Science.gov (United States)

    Liu, XiaoDan; Zheng, ChangWen

    2014-01-01

    Progressive photon mapping solves the memory limitation problem of traditional photon mapping. It gives the correct radiance with a large passes, but it converges slowly. We propose an anisotropic progressive photon mapping method to generate high quality images with a few passes. During the rendering process, different from standard progressive photon mapping, we store the photons on the surfaces. At the end of each pass, an anisotropic method is employed to compute the radiance of each eye ray based on the stored photons. Before move to a new pass, the photons in the scene are cleared. The experiments show that our method generates better results than the standard progressive photon mapping in both numerical and visual qualities.

  5. Separation of Proton Polarizabilities with the Beam Asymmetry of Compton Scattering

    Science.gov (United States)

    Krupina, Nadiia; Pascalutsa, Vladimir

    2013-06-01

    We propose to determine the magnetic dipole polarizability of the proton from the beam asymmetry of low-energy Compton scattering based on the fact that the leading non-Born contribution to the asymmetry is given by the magnetic polarizability alone; the electric polarizability cancels out. The beam asymmetry thus provides a simple and clean separation of the magnetic polarizability from the electric one. Introducing polarizabilities in a Lorentz-invariant fashion, we compute the higher-order (recoil) effects of polarizabilities on beam asymmetry and show that these effects are suppressed in forward kinematics. With the prospects of precision Compton experiments at the Mainz Microtron and High Intensity Gamma Source facilities in mind, we argue why the beam asymmetry could be the best way to measure the elusive magnetic polarizability of the proton.

  6. Separation of proton polarizabilities with the beam asymmetry of Compton scattering

    CERN Document Server

    Krupina, Nadiia

    2013-01-01

    We propose to determine the magnetic dipole polarizability of the proton directly from the beam asymmetry of low-energy Compton scattering based on the fact that the leading non-Born contribution to the asymmetry is due to the magnetic polarizability alone; the electric polarizability cancels out. The beam asymmetry thus provides the simplest observable with a clean separation of the magnetic polarizability from the electric one. Introducing polarizabilities in a Lorentz-invariant fashion we compute the higher-order (recoil) effects of polarizabilities on beam asymmetry and show that these effects are most suppressed in forward kinematics. With the prospects of precision Compton experiments at the MAMI and HIGS facilities in mind, we argue why the beam asymmetry could be the best way to measure the elusive magnetic polarizability of the proton.

  7. Casimir-Polder force between anisotropic nanoparticles and gently curved surfaces

    Science.gov (United States)

    Bimonte, Giuseppe; Emig, Thorsten; Kardar, Mehran

    2015-07-01

    The Casimir-Polder interaction between an anisotropic particle and a surface is orientation dependent. We study novel orientational effects that arise due to curvature of the surface for distances much smaller than the radii of curvature by employing a derivative expansion. For nanoparticles we derive a general short distance expansion of the interaction potential in terms of their dipolar polarizabilities. Explicit results are presented for nano-spheroids made of SiO2 and gold, both at zero and at finite temperatures. The preferred orientation of the particle is strongly dependent on curvature, temperature, as well as material properties.

  8. Extremely Anisotropic Scintillations

    CERN Document Server

    Walker, Mark; Bignall, Hayley

    2008-01-01

    A small number of quasars exhibit interstellar scintillation on time-scales less than an hour; their scintillation patterns are all known to be anisotropic. Here we consider a totally anisotropic model in which the scintillation pattern is effectively one-dimensional. For the persistent rapid scintillators J1819+3845 and PKS1257-326 we show that this model offers a good description of the two-station time-delay measurements and the annual cycle in the scintillation time-scale. Generalising the model to finite anisotropy yields a better match to the data but the improvement is not significant and the two additional parameters which are required to describe this model are not justified by the existing data. The extreme anisotropy we infer for the scintillation patterns must be attributed to the scattering medium rather than a highly elongated source. For J1819+3845 the totally anisotropic model predicts that the particular radio flux variations seen between mid July and late August should repeat between late Au...

  9. 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.

  10. Measurement of the Charged-Pion Polarizability

    Czech Academy of Sciences Publication Activity Database

    Adolph, C.; Akhunzyanov, R.; Alekseev, M.; Alexeev, G. D.; Amoroso, A.; Andrieux, V.; Anosov, V. A.; Austregisilio, A.; Badelek, B.; Balestra, F.; Barth, J.; Baum, G.; Beck, R.; Bedfer, Y.; Berlin, A.; Bernhard, J.; Bicker, K.; Bieling, J.; Birsa, R.; Bisplinghoff, J.; Bodlak, M.; Boer, M.; Bordalo, P.; Bradamante, F.; Braun, C.; Bressan, A.; Büchele, M.; Burtin, E.; Capozza, L.; Chiosso, M.; Chung, S.U.; Cicuttin, A.; Crespo, M.; Colantoni, M.; Curiel, Q.; Dalla Torre, S.; Dasgupta, S. S.; Dasgupta, S.; Denisov, O.; Dinkelbach, A. M.; Donskov, S.; Doshita, N.; Duic, V.; Dünnweber, W.; Dziewiecki, M.; Efremov, A.V.; Elia, C.; Eversheim, P.; Eyrich, W.; Faessler, M.; Ferrero, A.; Filin, A.; Finger, M.; Finger jr., M.; Fischer, H.; Franco, C.; Fresne von Hohenesche, N.; Friedrich, J.; Frolov, V.; Gautheron, F.; Gavrichtchouk, O.; Gerassimov, S.; Geyer, R.; Gnesi, I.; Gobbo, B.; Goertz, S.; Gorzellik, M.; Grabmüller, S.; Grasso, A.; Grube, B.; Grussenmeyer, T.; Gushterski, R.; Guskov, A.; Guthörl, T.; Haas, F.; von Harrach, D.; Hahne, D.; Hashimoto, R.; Heinsius, F.; Herrmann, F.; Hinterberger, F.; Höppner, Ch.; Horikawa, N.; d'Hose, N.; Huber, S.; Ishimoto, S.; Ivanov, A.; Ivanshin, Yu.; Iwata, T.; Jahn, R.; Jary, V.; Jasinski, P.; Joerg, P.; Joosten, R.; Kabuss, E.; Ketzer, B.; Khaustov, G.; Khokhlov, Y.; Kisselev, Y.; Klein, F.; Klimaszewski, K.; Koivuniemi, J.; Kolosov, V.; Kondo, K.; Königsmann, K.; Konorov, I.; Konstantinov, V.; Kotzinian, A.; Kouznetsov, O.; Krämer, M.; Kroumchtein, Z.; Kuchinski, N.; Kuhn, R.; Kunne, F.; Kurek, K.; Kurjata, R. P.; Lednev, A.; Lehmann, A.; Levillain, M.; Levorato, S.; Lichtenstadt, J.; Maggiora, A.; Magnon, A.; Makke, N.; Mallot, G.; Marchand, C.; Martin, A.; Marzec, J.; Matoušek, J.; Matsuda, H.; Matsuda, T.; Meshcheryakov, G.; Meyer, W.; Michigami, T.; Mikhailov, Y.; Miyachi, Y.; Moinester, M.A.; Nagaytsev, A.; Nagel, T.; Nerling, F.; Neubert, S.; Neyret, D.; Nikolaenko, V.; Nový, J.; Nowak, W. D.; Nunes, A.S.; Olshevsky, A.; Orlov, I.; Ostrick, M.; Panknin, R.; Panzieri, D.; Parsamyan, B.; Paul, S.; Peshekhonov, D.; Platchkov, S.; Pochodzalla, J.; Polyakov, V.; Pretz, J.; Quaresma, M.; Quintans, C.; Ramos, S.; Regali, C.; Reicherz, G.; Rocco, E.; Rossiyskaya, N. S.; Ryabchikov, D.; Rychter, A.; Samoylenko, V.; Sandacz, A.; Sarkar, S.; Savin, I.; Sbrizzai, G.; Schiavon, P.; Schill, C.; Schlütter, T.; Schmidt, K.; Schmiden, H.; Schönning, K.; Schopferer, S.; Schott, M.; Shevchenko, O.; Silva, L.; Sinha, L.; Sirtl, S.; Slunecka, M.; Sosio, S.; Sozzi, F.; Srnka, Aleš; Steiger, L.; Stolarski, M.; Sulc, M.; Sulej, R.; Suzuki, H.; Szabelski, A.; Szameitat, T.; Sznajder, P.; Takekawa, S.; Ter Wolbeek, J.; Tessaro, S.; Tessarotto, F.; Thibaud, F.; Uhl, S.; Uman, I.; Virius, M.; Wang, L.; Weisrock, T.; Wilfert, M.; Windmolders, R.; Wislicki, W.; Wollny, H.; Zaremba, K.; Zavertyaev, M.; Zemlyanichkina, E.; Ziembicki, M.; Zink, A.

    2015-01-01

    Roč. 114, č. 6 (2015), 062002:1-6. ISSN 0031-9007 R&D Projects: GA MŠk(CZ) LO1212 Institutional support: RVO:68081731 Keywords : Compton-Scattering Subject RIV: BG - Nuclear, Atomic and Molecular Physics, Colliders Impact factor: 7.512, year: 2014

  11. Model anisotropic quantum Hall states

    OpenAIRE

    Qiu, R. -Z.; Haldane, F.D.M.; Wan, Xin; Yang, Kun; Yi, Su

    2012-01-01

    Model quantum Hall states including Laughlin, Moore-Read and Read-Rezayi states are generalized into appropriate anisotropic form. The generalized states are exact zero-energy eigenstates of corresponding anisotropic two- or multi-body Hamiltonians, and explicitly illustrate the existence of geometric degrees of in the fractional quantum Hall effect. These generalized model quantum Hall states can provide a good description of the quantum Hall system with anisotropic interactions. Some numeri...

  12. On the Relativistic anisotropic configurations

    CERN Document Server

    Shojai, F; Stepanian, A

    2016-01-01

    In this paper we study anisotropic spherical polytropes within the framework of general relativity. Using the anisotropic Tolman-Oppenheimer-Volkov (TOV) 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 behaviour 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.

  13. 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 densities from 500 to 1200 kg\\cdot hbox {m}^{-3}. The predictions are in good agreement with the experimental data in a wide range of temperatures and pressures. The proposed expressions eliminate the need of extensive experimental data and require less input parameters compared to existing correlations.

  14. Relaxation of Anisotropic Glasses

    DEFF Research Database (Denmark)

    Deubener, Joachim; Martin, Birgit; Wondraczek, Lothar; Yue, Yuanzheng

    2004-01-01

    Anisotropic glasses are obtained from uniaxial compressing and pulling of glass forming liquids above the transition temperature range. To freeze-in, at least partly the structural state of the flowing melt, cylindrical samples were subjected to a controlled cooling process under constant load...... differential scanning calorimetry (DSC) and dilatometry. The energy release and expansion-shrinkage behaviour of the glasses are investigated as a function of the applied deformation stress. Structural origins of the frozen-in birefringence induced by viscous flow are discussed and correlation between the...

  15. Anisotropically Inflating Universes

    CERN Document Server

    Barrow, J D; Barrow, John D.; Hervik, Sigbjorn

    2008-01-01

    We show that in theories of gravity that add quadratic curvature invariants to the Einstein-Hilbert action there exist expanding vacuum cosmologies with positive cosmological constant which do not approach the de Sitter universe. Exact solutions are found which inflate anisotropically. This behaviour is driven by the Ricci curvature invariant and has no counterpart in the general relativistic limit. These examples show that the cosmic no-hair theorem does not hold in these higher-order extensions of general relativity and raises new questions about the ubiquity of inflation in the very early universe and the thermodynamics of gravitational fields.

  16. Anisotropic Stars Exact Solutions

    CERN Document Server

    Dev, K; Dev, Krsna; Gleiser, Marcelo

    2000-01-01

    We study the effects of anisotropic pressure on the properties of spherically symmetric, gravitationally bound objects. We consider the full general relativistic treatment of this problem and obtain exact solutions for various form of equations of state connecting the radial and tangential pressures. It is shown that pressure anisotropy can have significant effects on the structure and properties of stellar objects. In particular, the maximum value of 2M/R can approach unity (2M/R < 8/9 for isotropic objects) and the surface redshift can be arbitrarily large.

  17. Polarizability of ultracold $\\textrm{Rb}_2$ molecules in the rovibrational ground state of $\\mathrm{a}^3\\Sigma_u^+$

    CERN Document Server

    Deiß, Markus; Denschlag, Johannes Hecker; Bouloufa-Maafa, Nadia; Vexiau, Romain; Dulieu, Olivier

    2015-01-01

    We study, both theoretically and experimentally, the dynamical polarizability $\\alpha(\\omega)$ of $\\textrm{Rb}_2$ molecules in the rovibrational ground state of $\\mathrm{a}^3\\Sigma_u^+$. Taking all relevant excited molecular bound states into account, we compute the complex-valued polarizability $\\alpha(\\omega)$ for wave numbers up to $20000\\:\\textrm{cm}^{-1}$. Our calculations are compared to experimental results at $1064.5\\:\\textrm{nm}$ ($\\sim9400\\:\\textrm{cm}^{-1}$) as well as at $830.4\\:\\textrm{nm}$ ($\\sim12000\\:\\textrm{cm}^{-1}$). Here, we discuss the measurements at $1064.5\\:\\textrm{nm}$. The ultracold $\\textrm{Rb}_2$ molecules are trapped in the lowest Bloch band of a 3D optical lattice. Their polarizability is determined by lattice modulation spectroscopy which measures the potential depth for a given light intensity. Moreover, we investigate the decay of molecules in the optical lattice, where lifetimes of more than $2\\:\\textrm{s}$ are observed. In addition, the dynamical polarizability for the $\\mat...

  18. Polarizability sum rule across real and virtual Compton scattering processes

    CERN Document Server

    Pascalutsa, Vladimir

    2014-01-01

    We derive a sum rule relating various electromagnetic properties of a spin-1/2 particle and consider its empirical implications for the proton. Given the measured values of the proton anomalous magnetic moment, electric and magnetic charge radii, the slope of the first moment of the spin structure function $g_1$, and the recently determined proton spin polarizability $\\gamma_{E1M2}$, the sum rule yields a constraint on the low-momentum behavior of a generalized polarizability appearing in virtual Compton scattering. With the help of the presently ongoing measurements of different electromagnetic observables at the MAMI, Jefferson Lab, and HI$\\gamma$S facilities, the sum rule will provide a model-independent test of the low-energy spin structure of the nucleon.

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

    CERN Document Server

    Wu, Puxun; Yu, Hongwei

    2016-01-01

    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 was recently obtained in a different approach to the issue under assumption that the size of the objects is much smaller than their separation which is not required here. Our study seems to indicate that linearized quantum gravity is robust in dealing with quantum gravitational effects at low energies.

  20. 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 ...

  1. Measurement of the charged pion polarizability at COMPASS

    International Nuclear Information System (INIS)

    The reaction π-+Z→π-+γ+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 απ and βπ whose experimental determination constitutes an important test of Chiral Perturbation Theory. In this work, the pion polarizability is obtained as απ=(1.9±0.7stat.±0.8syst.) x 10-4 fm3 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 απ+βπ=0.

  2. 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.

  3. 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.

  4. Polarizable Optical Bistability of Frenkel Excitons

    Directory of Open Access Journals (Sweden)

    O. Derevyanchuk

    2003-06-01

    Full Text Available Optical spectra of molecular crystals with two molecules in their elementary cell are investigated. Depending on the polarization angle one or two exciton excitation bands can be realized in the spectrum. The bands are separated by the terminal frequency interval. The exciton absorption bands genesis and the peculiarities of the function of their form at the change of the laser radiation polarization have been analyzed and the regularity of arising bistable states in organic benzol-type crystals has been established.

  5. Structural and Electrical Polarizability of Prepared Polyaniline/Ferrofluid Nanocomposite

    OpenAIRE

    May S. Ibraheem; Salma M. Hassan

    2015-01-01

    Polyaniline pure and doped in Ferrofluid was prepared in different concentration at room temperatuer. The structural of PANI/(0.5, 1, 1.5, 2)g Ferrofluid was studied using Fourier Transform Infrared (FT-IR) measurment, Atomic Force Microscopy (AFM), and electrical polarizability. The diagnosis of the output polymer composition by using FT-IR for PANI/ Ferro fluid nano composites, the result shows shifting and increase in intensity of the peaks with increasing the ratio of Ferro fluid. The pro...

  6. Quasi-Chemical and Structural Analysis of Polarizable Anion Hydration

    OpenAIRE

    Rogers, David M.; Beck, Thomas L.

    2009-01-01

    Quasi-chemical theory is utilized to analyze the roles of solute polarization and size in determining the structure and thermodynamics of bulk anion hydration for the Hofmeister series Cl$^-$, Br$^-$, and I$^-$. Excellent agreement with experiment is obtained for whole salt hydration free energies using the polarizable AMOEBA force field. The quasi-chemical approach exactly partitions the solvation free energy into inner-shell, outer-shell packing, and outer-shell long-ranged contributions by...

  7. Polarizable Atomic Multipole Solutes in a Poisson-Boltzmann Continuum

    OpenAIRE

    Schnieders, Michael J; Baker, Nathan A.; Ren, Pengyu; Ponder, Jay W.

    2007-01-01

    Modeling the change in the electrostatics of organic molecules upon moving from vacuum into solvent, due to polarization, has long been an interesting problem. In vacuum, experimental values for the dipole moments and polarizabilities of small, rigid molecules are known to high accuracy; however, it has generally been difficult to determine these quantities for a polar molecule in water. A theoretical approach introduced by Onsager used vacuum properties of small molecules, including polariza...

  8. The Primakoff reaction study for pion polarizability measurement at COMPASS

    International Nuclear Information System (INIS)

    The electromagnetic structure of charged pions can be described by the electric (απ) and magnetic (βπ) polarizabilities that depend on the rigidity of pion internal structure as a composite particle. It is shown that the values of απ and βπ can be precisely measured via the Primakoff reaction π- + (A,Z) → π- + (A,Z) + γ in the COMPASS experiment at CERN

  9. 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

  10. Polarizable Multipole-Based Force Field for Dimethyl and Trimethyl Phosphate.

    Science.gov (United States)

    Zhang, Changsheng; Lu, Chao; Wang, Qiantao; Ponder, Jay W; Ren, Pengyu

    2015-11-10

    Phosphate groups are commonly observed in biomolecules such as nucleic acids and lipids. Due to their highly charged and polarizable nature, modeling these compounds with classical force fields is challenging. Using quantum mechanical studies and liquid-phase simulations, the AMOEBA force field for dimethyl phosphate (DMP) ion and trimethyl phosphate (TMP) has been developed. On the basis of ab initio calculations, it was found that ion binding and the solution environment significantly impact both the molecular geometry and the energy differences between conformations. Atomic multipole moments are derived from MP2/cc-pVQZ calculations of methyl phosphates at several conformations with their chemical environments taken into account. Many-body polarization is handled via a Thole-style induction model using distributed atomic polarizabilities. van der Waals parameters of phosphate and oxygen atoms are determined by fitting to the quantum mechanical interaction energy curves for water with DMP or TMP. Additional stretch-torsion and angle-torsion coupling terms were introduced in order to capture asymmetry in P-O bond lengths and angles due to the generalized anomeric effect. The resulting force field for DMP and TMP is able to accurately describe both the molecular structure and conformational energy surface, including bond and angle variations with conformation, as well as interaction of both species with water and metal ions. The force field was further validated for TMP in the condensed phase by computing hydration free energy, liquid density, and heat of vaporization. The polarization behavior between liquid TMP and TMP in water is drastically different. PMID:26574325

  11. Time reversal violating nuclear polarizability and atomic electric dipole moment

    International Nuclear Information System (INIS)

    Full text: We propose a nuclear mechanism which can induce an atomic electric dipole moment (EDM). The interaction of external electric E and magnetic H fields with nuclear electric and magnetic dipole moments, d and ,u, gives rise to an energy shift, U= -βik Ei Hk, where βik is the nuclear polarizability. Parity and time invariance violating (P,T-odd) nuclear forces generate a mixed P,T-odd nuclear polarizability, whereψ0 and ψn are P,T-odd perturbed ground and excited nuclear states, respectively. In the case of a heavy spherical nucleus with a single unpaired nucleon, the perturbed wavefunctions are U = -βikEiHk, where ξis a constant proportional to the strength of the nuclear P,T-odd interaction, σ is the nuclear spin operator, and ψn is an unperturbed wavefunction. There are both scalar and tensor contributions to the nuclear P,T-odd polarizability. An atomic EDM is induced by the interaction of the fields of an unpaired electron in an atom with the P,T-odd perturbed atomic nucleus. An estimate for the value of this EDM has been made. The measurements of atomic EDMs can provide information about P,T-odd nuclear forces and test models of CP-violation

  12. Quantum gravitational interaction between a polarizable object and a boundary

    CERN Document Server

    Hu, Jiawei

    2016-01-01

    We investigate the interaction caused by quantum gravitational vacuum fluctuations between a gravitationally polarizable object and a gravitational boundary, and find a position-dependent energy shift of the object, which induces a force in close analogy to the Casimir-Polder force in the electromagnetic case. For a Dirichlet boundary, the explicit form of the quantum gravitational potential for the polarizable object in its ground-state is worked out and is found to behave like $z^{-5}$ in the near regime, and $z^{-6}$ in the far regime, where $z$ is the distance to the boundary. Taking a Bose-Einstein condensate as a gravitationally polarizable object, we find that the relative correction to the radius caused by fluctuating quantum gravitational waves in vacuum is of order $10^{-21}$. Although far too small to observe in comparison with its electromagnetic counterpart, it is nevertheless of the order of the gravitational strain caused by a recently detected black hole merger on the arms of the LIGO.

  13. Optics of anisotropic nanostructures

    Science.gov (United States)

    Rokushima, Katsu; Antoš, Roman; Mistrík, Jan; Višňovský, Štefan; Yamaguchi, Tomuo

    2006-07-01

    The analytical formalism of Rokushima and Yamakita [J. Opt. Soc. Am. 73, 901-908 (1983)] treating the Fraunhofer diffraction in planar multilayered anisotropic gratings proved to be a useful introduction to new fundamental and practical situations encountered in laterally structured periodic (both isotropic and anisotropic) multilayer media. These are employed in the spectroscopic ellipsometry for modeling surface roughness and in-depth profiles, as well as in the design of various frequency-selective elements including photonic crystals. The subject forms the basis for the solution of inverse problems in scatterometry of periodic nanostructures including magnetic and magneto-optic recording media. It has no principal limitations as for the frequencies and period to radiation wavelength ratios and may include matter wave diffraction. The aim of the paper is to make this formalism easily accessible to a broader community of students and non-specialists. Many aspects of traditional electromagnetic optics are covered as special cases from a modern and more general point of view, e.g., plane wave propagation in isotropic media, reflection and refraction at interfaces, Fabry-Perot resonator, optics of thin films and multilayers, slab dielectric waveguides, crystal optics, acousto-, electro-, and magneto-optics, diffraction gratings, etc. The formalism is illustrated on a model simulating the diffraction on a ferromagnetic wire grating.

  14. Anisotropic spheres in general relativity

    International Nuclear Information System (INIS)

    A prescription originally conceived for perfect fluids is extended to the case of anisotropic pressures. The method is used to obtain exact analytical solutions of the Einstein equations for spherically symmetric selfgravitating distribution of anisotropic matter. The solutions are matched to the Schwarzschild exterior metric. (author). 15 refs

  15. Dynamic dipole polarizabilities of the Li atom and the Be+ ion

    International Nuclear Information System (INIS)

    The dynamic dipole polarizabilities for Li atoms and Be+ ions in the 2 2S and 2 2P states are calculated using the variational method with a Hylleraas basis. The present polarizabilities represent the definitive values in the nonrelativistic limit. Corrections due to relativistic effects are also estimated. Analytic representations of the polarizabilities for frequency ranges encompassing the n=3 excitations are presented. The recommended polarizabilities for 7Li and 9Be+ are 164.11±0.03 a03 and 24.489±0.004 a03, respectively.

  16. Induced anapole (toroid) moments, a new type of polarizability and some related effects

    International Nuclear Information System (INIS)

    Physical systems not possessing intrinsic toroid anapole moments may well acquire induced ones in the presence of an external current even if there is no P, T-violation. The role of a new γ polarizability in the Compton scattering arising in this way is being studied, and the polarizability is demonstrated to lead to additional Van-der-Waals forces with the potential V(r)=-(639/4π)γ1γ2r-11. The γ-polarizability of the charged pion is estimated. Other toroid polarizability of the off-diagonal type are introduced and their role in some P, T-violating effects is briefly noted

  17. Averaging anisotropic cosmologies

    CERN Document Server

    Barrow, J D; Barrow, John D.; Tsagas, Christos G.

    2006-01-01

    We examine the effects of spatial inhomogeneities on irrotational anisotropic cosmologies by looking at the average properties of pressure-free Bianchi-type models. Adopting the Buchert averaging scheme, we identify the kinematic backreaction effects by focussing on spacetimes with zero or isotropic spatial curvature. This allows us to close the system of the standard scalar formulae with a propagation equation for the shear magnitude. We find no change in the already known conditions for accelerated expansion. The backreaction terms are expressed as algebraic relations between the mean-square fluctuations of the models' irreducible kinematical variables. Based on these we investigate the early evolution of averaged vacuum Bianchi type $I$ universes and those filled with pressureless matter. In the latter case we show that the backreaction effects can modify the familiar Kasner-like singularity and potentially remove Mixmaster-type oscillations. We also discuss the possibility of accelerated expansion due to ...

  18. Thermodynamics of anisotropic branes

    CERN Document Server

    Ávila, Daniel; Patiño, Leonardo; Trancanelli, Diego

    2016-01-01

    We study the thermodynamics of flavor D7-branes embedded in an anisotropic black brane solution of type IIB supergravity. The flavor branes undergo a phase transition between a `Minkowski embedding', in which they lie outside of the horizon, and a `black hole embedding', in which they fall into the horizon. This transition depends on two independent dimensionless ratios, which are formed out of the black hole temperature, its anisotropy parameter, and the mass of the flavor degrees of freedom. It happens either at a critical temperature or at a critical anisotropy. A general lesson we learn from this analysis is that the anisotropy, in this particular realization, induces similar effects as the temperature. In particular, increasing the anisotropy bends the branes more and more into the horizon. Moreover, we observe that the transition becomes smoother for higher anisotropies.

  19. The Structure, Thermodynamics and Solubility of Organic Crystals from Simulation with a Polarizable Force Field.

    Science.gov (United States)

    Schnieders, Michael J; Baltrusaitis, Jonas; Shi, Yue; Chattree, Gaurav; Zheng, Lianqing; Yang, Wei; Ren, Pengyu

    2012-05-01

    An important unsolved problem in materials science is prediction of the thermodynamic stability of organic crystals and their solubility from first principles. Solubility can be defined as the saturating concentration of a molecule within a liquid solvent, where the physical picture is of solvated molecules in equilibrium with their solid phase. Despite the importance of solubility in determining the oral bioavailability of pharmaceuticals, prediction tools are currently limited to quantitative structure-property relationships that are fit to experimental solubility measurements. For the first time, we describe a consistent procedure for the prediction of the structure, thermodynamic stability and solubility of organic crystals from molecular dynamics simulations using the polarizable multipole AMOEBA force field. Our approach is based on a thermodynamic cycle that decomposes standard state solubility into the sum of solid-vapor sublimation and vapor-liquid solvation free energies [Formula: see text], which are computed via the orthogonal space random walk (OSRW) sampling strategy. Application to the n-alkylamides series from aeetamide through octanamide was selected due to the dependence of their solubility on both amide hydrogen bonding and the hydrophobic effect, which are each fundamental to protein structure and solubility. On average, the calculated absolute standard state solubility free energies are accurate to within 1.1 kcal/mol. The experimental trend of decreasing solubility as a function of n-alkylamide chain length is recapitulated by the increasing stability of the crystalline state and to a lesser degree by decreasing favorability of solvation (i.e. the hydrophobic effect). Our results suggest that coupling the polarizable AMOEBA force field with an orthogonal space based free energy algorithm, as implemented in the program Force Field X, is a consistent procedure for predicting the structure, thermodynamic stability and solubility of organic

  20. 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.

  1. Calculations of polarizabilities and hyperpolarizabilities for the Be+ ion

    International Nuclear Information System (INIS)

    The polarizabilities and hyperpolarizabilities of the Be+ ion in the 2 2S state and the 2 2P state are determined. Calculations are performed using two independent methods: (i) variationally determined wave functions using Hylleraas basis set expansions and (ii) single electron calculations utilizing a frozen-core Hamiltonian. The first few parameters in the long-range interaction potential between a Be+ ion and a H, He, or Li atom, and the leading parameters of the effective potential for the high-L Rydberg states of beryllium were also computed. All the values reported are the results of calculations close to convergence. Comparisons are made with published results where available.

  2. Enhancement of polarizabilities of cylinders with cylinder-slab resonances

    OpenAIRE

    Meng Xiao; Xueqin Huang; Liu, H.; Chan, C. T.

    2015-01-01

    If an object is very small in size compared with the wavelength of light, it does not scatter light efficiently. It is hence difficult to detect a very small object with light. We show using analytic theory as well as full wave numerical calculation that the effective polarizability of a small cylinder can be greatly enhanced by coupling it with a superlens type metamaterial slab. This kind of enhancement is not due to the individual resonance effect of the metamaterial slab, nor due to that ...

  3. 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.

  4. 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.

  5. 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.

  6. Application of Anisotropic Texture Components

    OpenAIRE

    Eschner, Th.; Fundenberger, J.-J.

    1997-01-01

    The description of textures in terms of texture components is an established conception in quantitative texture analysis. Recent developments lead to the representation of orientation distribution functions as a weighted sum of model functions, each corresponding to one anisotropic texture component. As was shown previously, an adequate texture description is possible with only a very small number of anisotropic texture components. As a result, textures and texture changes can be described by...

  7. The static polarizability and second hyperpolarizability of fullerenes and carbon nanotubes

    NARCIS (Netherlands)

    Jensen, L; Astrand, PO; Mikkelsen, KV

    2004-01-01

    Utilizing a point-dipole interaction model, we present an investigation of the static polarizability and second hyperpolarizability of fullerenes and carbon nanotubes by varying their structure. The following effects are investigated: (1) the length dependence of the components of the static polariz

  8. Nucleon polarizabilities and Delta-resonance magnetic moment in chiral EFT

    OpenAIRE

    Pascalutsa, Vladimir

    2010-01-01

    Recent chiral EFT calculations of nucleon polarizabilities reveal a problem in the current empirical determination of proton's electromagnetic polarizabilities. We also report on the progress in the empirical determination of the $\\Delta$(1232)-resonance magnetic moment in the process of $\\gamma p \\to p \\pi^0 \\gamma'$ measured at MAMI.

  9. Nucleon polarizabilities and Δ-resonance magnetic moment in chiral EFT

    International Nuclear Information System (INIS)

    Recent chiral EFT calculations of nucleon polarizabilities reveal a problem in the current empirical determination of proton's electromagnetic polarizabilities. We also report on the progress in the empirical determination of the Δ(1232)-resonance magnetic moment in the process of γp→pπ0γ' measured at MAMI.

  10. Electric and magnetic polarizabilities of hadrons via elastic Compton scattering at KAON

    International Nuclear Information System (INIS)

    The study of dynamic properties of hadrons presents a challenge. Among the most basic of these are the electric and magnetic polarizabilities describing the electromagnetic structure of hadrons. They characterize the induced transient dipole moments of hadrons in an external electromagnetic field. During gamma-hadron Compton scattering the lowest order scattering is determined by the charge and magnetic moment. The next order scattering is determined by the induced dipole moments. The dipole polarizabilities probe the rigidity of the internal structure of baryons and mesons, the dipole moments being induced by the rearrangement of the hadron constituents driven by the presence of the electric and magnetic fields of the photon during scattering. A sophisticated understanding of hadrons within the framework of QCD will be tested, in part, by the prediction of these quantities. For the light charged pion, chiral symmetry leads to a precise prediction for the polarizabilities. For the heavier charged kaon, chiral perturbation theory can be applied to predict the polarizabilities. For these cases, the experimental polarizabilities subject the underlying chiral symmetry and chiral perturbation techniques of QCD to new and serious tests. Here the physics of electromagnetic polarizabilities is first described, followed by a review of previous experimental and theoretical polarizability results for the proton, neutron, pion, and kaon. A brief description is then given of how polarizabilities for these hadrons can be studied at the proposed TRIUMF KAON facility. (36 refs., 4 figs.)

  11. 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.

  12. 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.

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

    Science.gov (United States)

    Orimoto, Yuuichi; Aoki, Yuriko

    2016-07-14

    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. PMID:27421397

  14. Polarizable Atomic Multipole X-Ray Refinement: Particle Mesh Ewald Electrostatics for Macromolecular Crystals.

    Science.gov (United States)

    Schnieders, Michael J; Fenn, Timothy D; Pande, Vijay S

    2011-04-12

    Refinement of macromolecular models from X-ray crystallography experiments benefits from prior chemical knowledge at all resolutions. As the quality of the prior chemical knowledge from quantum or classical molecular physics improves, in principle so will resulting structural models. Due to limitations in computer performance and electrostatic algorithms, commonly used macromolecules X-ray crystallography refinement protocols have had limited support for rigorous molecular physics in the past. For example, electrostatics is often neglected in favor of nonbonded interactions based on a purely repulsive van der Waals potential. In this work we present advanced algorithms for desktop workstations that open the door to X-ray refinement of even the most challenging macromolecular data sets using state-of-the-art classical molecular physics. First we describe theory for particle mesh Ewald (PME) summation that consistently handles the symmetry of all 230 space groups, replicates of the unit cell such that the minimum image convention can be used with a real space cutoff of any size and the combination of space group symmetry with replicates. An implementation of symmetry accelerated PME for the polarizable atomic multipole optimized energetics for biomolecular applications (AMOEBA) force field is presented. Relative to a single CPU core performing calculations on a P1 unit cell, our AMOEBA engine called Force Field X (FFX) accelerates energy evaluations by more than a factor of 24 on an 8-core workstation with a Tesla GPU coprocessor for 30 structures that contain 240 000 atoms on average in the unit cell. The benefit of AMOEBA electrostatics evaluated with PME for macromolecular X-ray crystallography refinement is demonstrated via rerefinement of 10 crystallographic data sets that range in resolution from 1.7 to 4.5 Å. Beginning from structures obtained by local optimization without electrostatics, further optimization using AMOEBA with PME electrostatics improved

  15. Enhancement of polarizabilities of cylinders with cylinder-slab resonances

    CERN Document Server

    Xiao, Meng; Liu, H; Chan, C T

    2014-01-01

    If an object is very small in size compared with the wavelength of light, it does not scatter light efficiently. It is hence difficult to detect a very small object with light. We show using analytic theory as well as full wave numerical calculation that the effective polarizability of a small cylinder can be greatly enhanced by coupling it with a superlens type metamaterial slab. This kind of enhancement is not due to the individual resonance effect of the metamaterial slab, nor due to that of the object, but is caused by a collective resonant mode between the cylinder and the slab. We show that this type of particle-slab resonance which makes a small two-dimensional object much brighter is actually closely related to the reverse effect known in the literature as cloaking by anomalous resonance which can make a small cylinder undetectable. We also show that the enhancement of polarizability can lead to strongly enhanced electromagnetic forces that can be attractive or repulsive, depending on the material pro...

  16. Enhancement of polarizabilities of cylinders with cylinder-slab resonances

    Science.gov (United States)

    Xiao, Meng; Huang, Xueqin; Liu, H.; Chan, C. T.

    2015-02-01

    If an object is very small in size compared with the wavelength of light, it does not scatter light efficiently. It is hence difficult to detect a very small object with light. We show using analytic theory as well as full wave numerical calculation that the effective polarizability of a small cylinder can be greatly enhanced by coupling it with a superlens type metamaterial slab. This kind of enhancement is not due to the individual resonance effect of the metamaterial slab, nor due to that of the object, but is caused by a collective resonant mode between the cylinder and the slab. We show that this type of particle-slab resonance which makes a small two-dimensional object much ``brighter'' is actually closely related to the reverse effect known in the literature as ``cloaking by anomalous resonance'' which can make a small cylinder undetectable. We also show that the enhancement of polarizability can lead to strongly enhanced electromagnetic forces that can be attractive or repulsive, depending on the material properties of the cylinder.

  17. Dielectric Decrement Effects on Nonlinear Electrophoresis of Ideally Polarizable Particles

    Science.gov (United States)

    Moran, Jeffrey L.; Chan, Wai Hong Ronald; Buie, Cullen R.; Figliuzzi, Bruno

    2014-11-01

    We present numerical simulations of nonlinear electrophoresis of ideally polarizable particles that specifically include the effects of a spatially non-uniform dielectric permittivity near the particle surface. Models for this dielectric decrement phenomenon have been developed by several authors, including Ben-Yaakov et al. [J. Phys.: Condens. Matter 2009] Hatlo et al. [EPL 2012], and Zhao & Zhai [JFM 2013]. We extend this work to ideally polarizable particles and include the effects of surface conduction and advective transport in the electric double layer. By numerically solving for the coupled velocity field, electric potential, and ionic concentration distributions in the bulk solution surrounding the particle, we demonstrate that the dielectric decrement model predicts ionic saturation around the particle and thus physical implications that resemble those resulting from the steric model developed by Kilic et al. [PRE 2007], albeit with differences that reflect the nonlinearity of the modified Poisson-Boltzmann equation. In addition, we develop a generalized condensed layer model that approximates both the steric and dielectric decrement models in the limits of strong electric fields and negligible surface conduction to obtain more physical insights into these models. We demonstrate that the mobility in both models asymptotically scales as the square root of the electric field at high fields, recovering the result of Bazant et al. [Adv. Colloid Interface Sci. 2009].

  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. Anisotropic Impact Sensitivity and Shock Induced Plasticity of TKX-50 (Dihydroxylammonium 5,5′-bis(tetrazole)-,1′-diolate) Single Crystals: From Large-Scale Molecular Dynamics Simulations

    OpenAIRE

    An, Qi; Cheng, Tao; Goddard, William A.; Zybin, Sergey V.

    2015-01-01

    Dihydroxylammonium 5,5′-bis(tetrazole)-1,1′-diolate (TKX-50) is a newly synthesized energetic material with high energy storage, low impact sensitivity, and low toxicity. These features make it a viable candidate to replace such commonly used energetic materials as RDX and CL-20 in the next generation of explosives. Sensitivity determines the engineering application of energetic materials (EMs) and has been widely studied for various EMs. To understand the origin of the anisotropic sensitivit...

  20. Structural, energetic and dynamical properties of sodiated oligoglycines: relevance of a polarizable force field.

    Science.gov (United States)

    Semrouni, David; Ohanessian, Gilles; Clavaguéra, Carine

    2010-04-14

    Oligoglycine peptides (from two to ten residues) complexed to the sodium ion were studied by quantum chemical and molecular mechanics calculations to understand their structural and energetic properties. Modeling such systems required the use of a polarizable force field and AMOEBA, as developed by Ren and Ponder [J. Comput. Chem., 2002, 23, 1497], was chosen. Some electrostatic and torsional parameters were re-optimized using a rigorous procedure and validated against both geometric and energetic ab initio data in the gas phase. Molecular dynamics simulations were performed on seven sodiated octa-glycine (G(8)) structures. Structural transitions were generally observed (with the notable exception of the a-helix), leading to new structures that were further proved by ab initio calculations to be of low energies. The main result is that for G(8)-Na(+), there is a compromise between sodium peptide interactions and multiple hydrogen bonding. The accuracy achieved with AMOEBA demonstrates the potential of this force field for the realistic modeling of gaseous peptides. PMID:20355287

  1. A Polarizable Multipole-based Force Field for Dimethyl and Trimethyl Phosphate

    Science.gov (United States)

    Zhang, Changsheng; Lu, Chao; Wang, Qiantao; Ponder, Jay W.; Ren, Pengyu

    2016-01-01

    Using quantum mechanical studies and liquid phase simulations, the AMOEBA force field for dimethylphosphate (DMP) ion and trimethylphosphate (TMP) has been developed. Based on ab initio calculations, it was found that ion binding and the solution environment significantly impact both the molecular geometry and the energy differences between conformations. Atomic multipole moments are derived from MP2/cc-pVQZ calculations of methyl phosphates at several conformations with accounting of chemical environments. Many-body polarization is handled via a Thole-style induction model using distributed atomic polarizabilities. Van der Waals parameters of phosphate and oxygen atoms are determined by fitting to the quantum mechanical interaction energy curves for water with DMP or TMP. Additional stretch-torsion and angle-torsion coupling terms were introduced in order to capture asymmetry in P-O bond lengths and angles due to the generalized anomeric effect. The resulting force field for DMP and TMP is able to accurately describe both the molecular structure and conformational energy surface, including bond and angle variations with conformation, as well as interaction of both species with water and metal ions. The force field was further validated for liquid TMP by comparing simulated density and heat of vaporization values with experimental data. Structural insight obtained from MD simulations indicates liquid TMP is stabilized by both nonpolar-nonpolar contacts and hydrogen bonding. The current study is an important step towards developing the AMOEBA model for nucleic acids. PMID:26574325

  2. An Angular Overlap Model for Cu(II) Ion in the AMOEBA Polarizable Force Field.

    Science.gov (United States)

    Xiang, Jin Yu; Ponder, Jay W

    2014-01-01

    An extensible polarizable force field for transition metal ion was developed based on AMOEBA and the angular overlap model (AOM) with consistent treatment of electrostatics for all atoms. Parameters were obtained by fitting molecular mechanics (MM) energies to various ab initio gas-phase calculations. The results of parameterization were presented for copper (II) ion ligated to water and model fragments of amino acid residues involved in the copper binding sites of type 1 copper proteins. Molecular dynamics (MD) simulations were performed on aqueous copper (II) ion at various temperatures, as well as plastocyanin (1AG6) and azurin (1DYZ). Results demonstrated that the AMOEBA-AOM significantly improves the accuracy of classical MM in a number of test cases when compared to ab initio calculations. The Jahn-Teller distortion for hexa-aqua copper (II) complex was handled automatically without specifically designating axial and in-plane ligands. Analyses of MD trajectories resulted in a 6-coordination first solvation shell for aqueous copper (II) ion and a 1.8ns average residence time of water molecules. The ensemble average geometries of 1AG6 and 1DYZ copper binding sites were in general agreement with X-ray and previous computational studies. PMID:25045338

  3. 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.

  4. 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,...

  5. Absolute electronegativity and hardness correlated with molecular orbital theory

    OpenAIRE

    Pearson, Ralph G.

    1986-01-01

    The concepts of absolute electronegativity, χ, and absolute hardness, η, are incorporated into molecular orbital theory. A graphic and concise definition of hardness is given as twice the energy gap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital. Useful correlations can now be made between chemical behavior, visible-UV absorption spectra, optical polarizability, ionization potentials, and electron affinities.

  6. Continuum mechanics of anisotropic materials

    CERN Document Server

    Cowin, Stephen C

    2013-01-01

    Continuum Mechanics of Anisotropic Materials(CMAM) presents an entirely new and unique development of material anisotropy in the context of an appropriate selection and organization of continuum mechanics topics. These features will distinguish this continuum mechanics book from other books on this subject. Textbooks on continuum mechanics are widely employed in engineering education, however, none of them deal specifically with anisotropy in materials. For the audience of Biomedical, Chemical and Civil Engineering students, these materials will be dealt with more frequently and greater accuracy in their analysis will be desired. Continuum Mechanics of Anisotropic Materials' author has been a leader in the field of developing new approaches for the understanding of anisotropic materials.

  7. Superlens from complementary anisotropic metamaterials

    Science.gov (United States)

    Li, G. X.; Tam, H. L.; Wang, F. Y.; Cheah, K. W.

    2007-12-01

    Metamaterials with isotropic property have been shown to possess novel optical properties such as a negative refractive index that can be used to design a superlens. Recently, it was shown that metamaterials with anisotropic property can translate the high-frequency wave vector k values from evanescence to propagating. However, electromagnetic waves traveling in single-layer anisotropic metamaterial produce diverging waves of different spatial frequency. In this work, it is shown that, using bilayer metamaterials that have complementary anisotropic property, the diverging waves are recombined to produce a subwavelength image, i.e., a superlens device can be designed. The simulation further shows that the design can be achieved using a metal/oxide multilayer, and a resolution of 30 nm can be easily obtained in the optical frequency range.

  8. Proton-proton reaction theory with proton polarizability

    International Nuclear Information System (INIS)

    The effect of proton polarizability in pp-scattering and in pp-reaction is considered with including a polarization potential into pp-interaction. Convenient low-energy representations of the pp-scattering function are derived within the variable phase approach and are used for a detailed analytical and numerical analysis of the pp-reaction matrix element considered in the standard impulse approximation. It is proved that for low astrophysical energies this squared matrix element and the contribution from the polarization potential to the astrophysical factor S11 may be approximated by linear functions of energy E, while the part of this contribution associated, with the region of distances quasiclassically avoided for the pp-scattering has the E8/3 threshold (E→O) behaviour. 45 refs

  9. 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...

  10. A polarizable continuum model for molecules at spherical diffuse interfaces

    Science.gov (United States)

    Di Remigio, Roberto; Mozgawa, Krzysztof; Cao, Hui; Weijo, Ville; Frediani, Luca

    2016-03-01

    We present an extension of the Polarizable Continuum Model (PCM) to simulate solvent effects at diffuse interfaces with spherical symmetry, such as nanodroplets and micelles. We derive the form of the Green's function for a spatially varying dielectric permittivity with spherical symmetry and exploit the integral equation formalism of the PCM for general dielectric environments to recast the solvation problem into a continuum solvation framework. This allows the investigation of the solvation of ions and molecules in nonuniform dielectric environments, such as liquid droplets, micelles or membranes, while maintaining the computationally appealing characteristics of continuum solvation models. We describe in detail our implementation, both for the calculation of the Green's function and for its subsequent use in the PCM electrostatic problem. The model is then applied on a few test systems, mainly to analyze the effect of interface curvature on solvation energetics.

  11. Perspective: Polarizable continuum models for quantum-mechanical descriptions.

    Science.gov (United States)

    Lipparini, Filippo; Mennucci, Benedetta

    2016-04-28

    Polarizable continuum solvation models are nowadays the most popular approach to describe solvent effects in the context of quantum mechanical calculations. Unexpectedly, despite their widespread use in all branches of quantum chemistry and beyond, important aspects of both their theoretical formulation and numerical implementation are still not completely understood. In particular, in this perspective we focus on the numerical issues of their implementation when applied to large systems and on the theoretical framework needed to treat time dependent problems and excited states or to deal with electronic correlation. Possible extensions beyond a purely electrostatic model and generalizations to environments beyond common solvents are also critically presented and discussed. Finally, some possible new theoretical approaches and numerical strategies are suggested to overcome the obstacles which still prevent a full exploitation of these models. PMID:27131518

  12. A polarizable continuum model for molecules at spherical diffuse interfaces.

    Science.gov (United States)

    Di Remigio, Roberto; Mozgawa, Krzysztof; Cao, Hui; Weijo, Ville; Frediani, Luca

    2016-03-28

    We present an extension of the Polarizable Continuum Model (PCM) to simulate solvent effects at diffuse interfaces with spherical symmetry, such as nanodroplets and micelles. We derive the form of the Green's function for a spatially varying dielectric permittivity with spherical symmetry and exploit the integral equation formalism of the PCM for general dielectric environments to recast the solvation problem into a continuum solvation framework. This allows the investigation of the solvation of ions and molecules in nonuniform dielectric environments, such as liquid droplets, micelles or membranes, while maintaining the computationally appealing characteristics of continuum solvation models. We describe in detail our implementation, both for the calculation of the Green's function and for its subsequent use in the PCM electrostatic problem. The model is then applied on a few test systems, mainly to analyze the effect of interface curvature on solvation energetics. PMID:27036423

  13. 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.

  14. 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.

  15. Anisotropic Internal Friction Damping

    OpenAIRE

    Peters, Randall 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.

  16. Averaged Solvent Embedding Potential Parameters for Multiscale Modeling of Molecular Properties

    DEFF Research Database (Denmark)

    Beerepoot, Maarten; Steindal, Arnfinn Hykkerud; List, Nanna Holmgaard;

    2016-01-01

    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 isotr...... 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....

  17. Electronic polarizability, optical properties and chemical bonding of oxide glasses

    International Nuclear Information System (INIS)

    Full text: The current status of the polarizability approach to glass science has been considered. Four groups of oxide glasses have been established: glasses formed by two glass-forming acidic oxides; glasses formed by glass-forming acidic oxide and modifier's basic oxide; glasses formed by glass-forming acidic and conditional glass-forming basic oxide; glasses formed by two basic oxides. The role of the electronic ion polarizability, αo2.(n0) as well as of the average single bond strength, BMo, as basic parameters of linear and nonlinear optical properties of oxide glasses has been emphasized. More acidic glasses possess large BMo (450-350 kJ/mol) which means participation of an average oxide ion in more covalent M-BO (bridging oxygen) bonds such as P-O, Si-O, and Ge-O. The decrease of BM0 could be attributed to formation of M-NBO (non-bridging oxygen) or other bonds with increased ionicity such as La-O, Pb-O, etc. The smallest values of BM0 at about 250 kJ/mol have been obtained for basic tellurite and bismuthate glasses. It has been assumed that these values could be associated with the presence of Te-NBO, Te-BO, and Bi-BO chemical bonds with large ionic contribution. The results obtained probably provide a good basis for prediction of the type of bonding in oxide glasses based on refractive index as well as for prediction of new nonlinear optical materials

  18. Static and dynamic polarizabilities of Na- within a variationally stable coupled-channel hyperspherical method

    International Nuclear Information System (INIS)

    Using a model potential representation combined with a variationally stable method, we present a precise calculation of the electric dipole polarizabilities of the sodium negative ion (Na-). The effective two-electron eigensolutions for Na- are obtained from a hyperspherical coupled-channel calculation. This approach allows efficient error control and insight into the system's properties through one-dimensional potential curves. Our result of 1018.3 a.u. for the static dipole polarizability is in agreement with previous calculations and supports our results for the dynamic polarizability, which has scarcely been investigated hitherto

  19. Theoretical studies of the global minima and polarizabilities of small lithium clusters

    Energy Technology Data Exchange (ETDEWEB)

    Hu, Hanshi; Zhao, Ya-Fan; Hammond, Jeffrey R.; Bylaska, Eric J.; Apra, Edoardo; van Dam, Hubertus JJ; Li, Jun; Govind, Niranjan; Kowalski, Karol

    2016-01-16

    Lithium clusters Lin (n=1-20) have been investigated with density functional theory (DFT) and coupled—cluster (CC) methods. The global-minimum structures are located via an improved basin---hopping algorithm and the lowest energy Lin isomers are confirmed with DFT geometry optimizations, CCSD(T) energy calculations, and by comparing simulated and experimental polarizabilities. The tetrahedral Li4 structure is found to be the basic building block of lithium clusters Lin (n=6-20). Simulated polarizabilities, including thermal effects at room temperature, are in good agreement with measured isotropic polarizabilities.

  20. Kaon polarizability in the Nambu-Jona-Lasinio model at zero and finite temperature

    International Nuclear Information System (INIS)

    Using recent data for the decays fo → γγ, f0 → ππ, we determine the mixing angle of scalar mesons in a chiral quark σ-model. This value is employed to analyze the kaon polarizability. It is shown that pole diagrams from intermediate scalar mesons and their mixing angle significantly affect the electromagnetic polarizability of charged and neutral kaons. Our results are compared with other models and the results of the chiral symmetry limit. The temperature dependence of the kaon polarizabilities is investigated. 18 refs., 3 figs., 4 tabs

  1. Electron Polarizability of Crystalline Solids in Quantizing Magnetic Fields and Topological Gap Numbers

    Science.gov (United States)

    Středa, Pavel; Jonckheere, Thibaut; Martin, Thierry

    2008-04-01

    A theory of the static electron polarizability of crystals whose energy spectrum is modified by quantizing magnetic fields is presented. The polarizability is strongly affected by nondissipative Hall currents induced by the presence of crossed electric and magnetic fields: these can even change its sign. Results are illustrated in detail for a two-dimensional square lattice. The polarizability and the Hall conductivity are, respectively, linked to the two topological quantum numbers entering the so-called Diophantine equation. These numbers could in principle be detected in actual experiments.

  2. 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.

  3. Dynamical analysis of anisotropic inflation

    Science.gov (United States)

    Karčiauskas, Mindaugas

    2016-06-01

    The inflaton coupling to a vector field via the f(φ)2F μνFμν term is used in several contexts in the literature, such as to generate primordial magnetic fields, to produce statistically anisotropic curvature perturbation, to support anisotropic inflation, and to circumvent the η-problem. In this work, I perform dynamical analysis of this system allowing for the most general Bianchi I initial conditions. I also confirm the stability of attractor fixed points along phase-space directions that had not been investigated before.

  4. Latest developments in anisotropic hydrodynamics

    CERN Document Server

    Tinti, Leonardo

    2015-01-01

    We discuss the leading order of anisotropic hydrodynamics expansion. It has already been shown that in the (0+1) and (1+1)-dimensional cases it is consistent with the second order viscous hydrodynamics, and it provides a striking agreement with the exact solutions of the Boltzmann equation. Quite recently, a new set of equations has been proposed for the leading order of anisotropic hydrodynamics, which is consistent with the second order viscous hydrodynamics in the most general (3+1)-dimensional case, and does not require a next-to-leading treatment for describing pressure anisotropies in the transverse plane.

  5. Anisotropic hydrodynamics: Motivation and methodology

    International Nuclear Information System (INIS)

    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

  6. Hyperpolarizabilities of extended molecular mechanical systems.

    Science.gov (United States)

    Harczuk, Ignat; Vahtras, Olav; Ågren, Hans

    2016-03-16

    We propose and evaluate algorithms for the calculation of molecular polarizabilities and hyperpolarizabilities of extended chemical systems. These algorithms are generalizations of the Silberstein-Applequist procedure involving interacting induced classical dipoles through the localized polarizabilities and hyperpolarizabilities. The models are evaluated in terms of interacting molecular units as well as interacting atomic units that result from the atomic decomposition scheme known as the LoProp transformation. We introduce a generalized LoProp scheme which applies to hyperpolarizabilities as well as to polarizabilities. The accuracy of the second-order Applequist method is tested for the first hyperpolarizability for the TIP3P water model using both Hartree-Fock and density functional theory evaluated with different basis sets. Possible applications and ramifications of the scheme are discussed. PMID:26954519

  7. Adiabatic theory for anisotropic cold molecule collisions

    International Nuclear Information System (INIS)

    We developed an adiabatic theory for cold anisotropic collisions between slow atoms and cold molecules. It enables us to investigate the importance of the couplings between the projection states of the rotational motion of the atom about the molecular axis of the diatom. We tested our theory using the recent results from the Penning ionization reaction experiment 4He(1s2s 3S) + HD(1s2) → 4He(1s2) + HD+(1s) + e− [Lavert-Ofir et al., Nat. Chem. 6, 332 (2014)] and demonstrated that the couplings have strong effect on positions of shape resonances. The theory we derived provides cross sections which are in a very good agreement with the experimental findings

  8. Adiabatic theory for anisotropic cold molecule collisions.

    Science.gov (United States)

    Pawlak, Mariusz; Shagam, Yuval; Narevicius, Edvardas; Moiseyev, Nimrod

    2015-08-21

    We developed an adiabatic theory for cold anisotropic collisions between slow atoms and cold molecules. It enables us to investigate the importance of the couplings between the projection states of the rotational motion of the atom about the molecular axis of the diatom. We tested our theory using the recent results from the Penning ionization reaction experiment (4)He(1s2s (3)S) + HD(1s(2)) → (4)He(1s(2)) + HD(+)(1s) + e(-) [Lavert-Ofir et al., Nat. Chem. 6, 332 (2014)] and demonstrated that the couplings have strong effect on positions of shape resonances. The theory we derived provides cross sections which are in a very good agreement with the experimental findings. PMID:26298122

  9. Adiabatic theory for anisotropic cold molecule collisions

    Energy Technology Data Exchange (ETDEWEB)

    Pawlak, Mariusz [Schulich Faculty of Chemistry, Technion–Israel Institute of Technology, Haifa 32000 (Israel); Faculty of Chemistry, Nicolaus Copernicus University in Toruń, Gagarina 7, 87-100 Toruń (Poland); Shagam, Yuval; Narevicius, Edvardas [Department of Chemical Physics, Weizmann Institute of Science, Rehovot 76100 (Israel); Moiseyev, Nimrod [Schulich Faculty of Chemistry, Technion–Israel Institute of Technology, Haifa 32000 (Israel); Faculty of Physics, Technion–Israel Institute of Technology, Haifa 32000 (Israel)

    2015-08-21

    We developed an adiabatic theory for cold anisotropic collisions between slow atoms and cold molecules. It enables us to investigate the importance of the couplings between the projection states of the rotational motion of the atom about the molecular axis of the diatom. We tested our theory using the recent results from the Penning ionization reaction experiment {sup 4}He(1s2s {sup 3}S) + HD(1s{sup 2}) → {sup 4}He(1s{sup 2}) + HD{sup +}(1s) + e{sup −} [Lavert-Ofir et al., Nat. Chem. 6, 332 (2014)] and demonstrated that the couplings have strong effect on positions of shape resonances. The theory we derived provides cross sections which are in a very good agreement with the experimental findings.

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

    International Nuclear Information System (INIS)

    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 10−13 s from the passage of shock front, lateral collision produces NO2 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 10−12 s, shock normal to multilayers becomes more reactive, producing H2O 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

  11. 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.

  12. Introducing QMC/MMpol: Quantum Monte Carlo in Polarizable Force Fields for Excited States.

    Science.gov (United States)

    Guareschi, Riccardo; Zulfikri, Habiburrahman; Daday, Csaba; Floris, Franca Maria; Amovilli, Claudio; Mennucci, Benedetta; Filippi, Claudia

    2016-04-12

    We present for the first time a quantum mechanics/molecular mechanics scheme which combines quantum Monte Carlo with the reaction field of classical polarizable dipoles (QMC/MMpol). In our approach, the optimal dipoles are self-consistently generated at the variational Monte Carlo level and then used to include environmental effects in diffusion Monte Carlo. We investigate the performance of this hybrid model in describing the vertical excitation energies of prototypical small molecules solvated in water, namely, methylenecyclopropene and s-trans acrolein. Two polarization regimes are explored where either the dipoles are optimized with respect to the ground-state solute density (polGS) or different sets of dipoles are separately brought to equilibrium with the states involved in the electronic transition (polSS). By comparing with reference supermolecular calculations where both solute and solvent are treated quantum mechanically, we find that the inclusion of the response of the environment to the excitation of the solute leads to superior results than the use of a frozen environment (point charges or polGS), in particular, when the solute-solvent coupling is dominated by electrostatic effects which are well recovered in the polSS condition. QMC/MMpol represents therefore a robust scheme to treat important environmental effects beyond static point charges, combining the accuracy of QMC with the simplicity of a classical approach. PMID:26959751

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

    International Nuclear Information System (INIS)

    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

  14. 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 on...

  15. 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...

  16. Linear and Non-linear Polarizabilities for P2(X1Σg+)

    Science.gov (United States)

    Maroulis, George

    1997-07-01

    Electric polarizabilities and hyperpolarizabilities were calculated from accurate self-consistent field wavefunctions for P2. The following values are reported, using the experimental bond length of 1.8934 Å: dipole polarizability αzz = 69.83 and αxx = 41.20 e2 a02 Eh-1 , second dipole hyperpolarizability γzzzz = 17 040, γxxxx= 11 581 and γxxzz = 4724 e4a04Eh-3, quadrupole polarizability, Czz "zz = 276.14, Cxz,xz = 232.64 and Cxx,xx = 151.25 e2 a04Eh-1 , dipole-octopole polarizability, Ez,zzz, = 331.00 and Ex,xxx = -154.66 e2 a04Eh-1 and for the dipole-dipole-quadrupole hyperpolarizability, Bzz,zz = - 2441, Bxz,xz = - 1442, Bxx,zz = 866 and Bxx,xx = - 1411 e3a04Eh-2.

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

    OpenAIRE

    M. Valiskó; D. Boda

    2005-01-01

    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 diele...

  18. Cooper like paring and energy gap induced by ion electronic polarizability

    OpenAIRE

    Yacoby, Yizhak; Girshberg, Yakov

    2016-01-01

    We explore the possibility that the ionic electron polarizabilities of the oxygen ions in the cuprates and the bismutates and the polarizabilities of As and Se ions in the iron pnictides contribute to charge carrier pairing leading to high Tc superconductivity. Using the fact that the ionic polarization response to a change in the electric field is practically instantaneous we find, that the inter carrier electrostatic potential is attractive in a limited distance range. This potential is use...

  19. Master Equation for the Motion of a Polarizable Particle in a Multimode Cavity

    OpenAIRE

    Nimmrichter, Stefan; Hammerer, Klemens; Asenbaum, Peter; Ritsch, Helmut; Arndt, Markus

    2010-01-01

    We derive a master equation for the motion of a polarizable particle weakly interacting with one or several strongly pumped cavity modes. We focus here on massive particles with complex internal structure such as large molecules and clusters, for which we assume a linear scalar polarizability mediating the particle-light interaction. The predicted friction and diffusion coefficients are in good agreement with former semiclassical calculations for atoms and small molecules in weakly pumped cav...

  20. Control of anisotropic interactions with microwaves in ultracold NaK molecules

    Science.gov (United States)

    Yan, Zoe; Loh, Huanqian; Park, Jee Woo; Will, Sebastian; Zwierlein, Martin

    2016-05-01

    Ultracold polar molecules offer long range anisotropic interactions, which can provide access to novel phases of condensed matter physics. The recent creation of fermionic NaK polar molecules in the ground hyperfine-rovibronic state, which is chemically stable, demonstrates an important step towards the study of new dipolar physics. To engineer dipolar interactions between molecules with large electric dipole moments, one can apply microwaves to mix the lowest and first excited rotational states. Hyperfine interaction in the first excited rotational state mixes nuclear spin and rotation, leading to states with rich character, which we map out by performing microwave spectroscopy. The admixed hyperfine character serves as a tool to engineer wide ranges of ``magic'' trap polarization angles, at which the lowest and first excited rotational states have matching polarizabilities. Finally, we demonstrate that we can access large dipole moments by coherently dressing the molecules with microwaves.

  1. Accurate Evaluation of Ion Conductivity of the Gramicidin A Channel Using a Polarizable Force Field without Any Corrections.

    Science.gov (United States)

    Peng, Xiangda; Zhang, Yuebin; Chu, Huiying; Li, Yan; Zhang, Dinglin; Cao, Liaoran; Li, Guohui

    2016-06-14

    Classical molecular dynamic (MD) simulation of membrane proteins faces significant challenges in accurately reproducing and predicting experimental observables such as ion conductance and permeability due to its incapability of precisely describing the electronic interactions in heterogeneous systems. In this work, the free energy profiles of K(+) and Na(+) permeating through the gramicidin A channel are characterized by using the AMOEBA polarizable force field with a total sampling time of 1 μs. Our results indicated that by explicitly introducing the multipole terms and polarization into the electrostatic potentials, the permeation free energy barrier of K(+) through the gA channel is considerably reduced compared to the overestimated results obtained from the fixed-charge model. Moreover, the estimated maximum conductance, without any corrections, for both K(+) and Na(+) passing through the gA channel are much closer to the experimental results than any classical MD simulations, demonstrating the power of AMOEBA in investigating the membrane proteins. PMID:27171823

  2. Nanoparticle-Structured Highly Sensitive and Anisotropic Gauge Sensors.

    Science.gov (United States)

    Zhao, Wei; Luo, Jin; Shan, Shiyao; Lombardi, Jack P; Xu, Yvonne; Cartwright, Kelly; Lu, Susan; Poliks, Mark; Zhong, Chuan-Jian

    2015-09-16

    The ability to tune gauge factors in terms of magnitude and orientation is important for wearable and conformal electronics. Herein, a sensor device is described which is fabricated by assembling and printing molecularly linked thin films of gold nanoparticles on flexible microelectrodes with unusually high and anisotropic gauge factors. A sharp difference in gauge factors up to two to three orders of magnitude between bending perpendicular (B(⊥)) and parallel (B(||)) to the current flow directions is observed. The origin of the unusual high and anisotropic gauge factors is analyzed in terms of nanoparticle size, interparticle spacing, interparticle structure, and other parameters, and by considering the theoretical aspects of electron conduction mechanism and percolation pathway. A critical range of resistivity where a very small change in strain and the strain orientation is identified to impact the percolation pathway in a significant way, leading to the high and anisotropic gauge factors. The gauge anisotropy stems from molecular and nanoscale fine tuning of interparticle properties of molecularly linked nanoparticle assembly on flexible microelectrodes, which has important implication for the design of gauge sensors for highly sensitive detection of deformation in complex sensing environment or on complex curved surfaces such as wearable electronics and skin sensors. PMID:26037089

  3. Influence of Gaussian white noise on the frequency-dependent linear polarizability of doped quantum dot

    International Nuclear Information System (INIS)

    Highlights: • Linear polarizability of quantum dot has been studied. • Quantum dot is doped with a repulsive impurity. • The polarizabilities are frequency-dependent. • Influence of Gaussian white noise has been monitored. • Noise exploited is of additive and multiplicative nature. - Abstract: We investigate the profiles of diagonal components of frequency-dependent linear (αxx and αyy) optical response of repulsive impurity doped quantum dots. The dopant impurity potential chosen assumes Gaussian form. The study principally puts emphasis on investigating the role of noise on the polarizability components. In view of this we have exploited Gaussian white noise containing additive and multiplicative characteristics (in Stratonovich sense). The frequency-dependent polarizabilities are studied by exposing the doped dot to a periodically oscillating external electric field of given intensity. The oscillation frequency, confinement potentials, dopant location, and above all, the noise characteristics tune the linear polarizability components in a subtle manner. Whereas the additive noise fails to have any impact on the polarizabilities, the multiplicative noise influences them delicately and gives rise to additional interesting features

  4. Structural and Electrical Polarizability of Prepared Polyaniline/Ferrofluid Nanocomposite

    Directory of Open Access Journals (Sweden)

    May S. Ibraheem

    2015-10-01

    Full Text Available Polyaniline pure and doped in Ferrofluid was prepared in different concentration at room temperatuer. The structural of PANI/(0.5, 1, 1.5, 2g Ferrofluid was studied using Fourier Transform Infrared (FT-IR measurment, Atomic Force Microscopy (AFM, and electrical polarizability. The diagnosis of the output polymer composition by using FT-IR for PANI/ Ferro fluid nano composites, the result shows shifting and increase in intensity of the peaks with increasing the ratio of Ferro fluid. The properties of the surface topography for PANI and PANI/(0.5,2g Ferrofluid was studied using AFM and it was found that the particle size and the average roughness decrease with increasing the concentration of Ferrofluid. Also the electrical polyrizability and hysteresis loop has been studied for PANI/(0.5-2 Ferrofluid samples, the hysteresis loop was caused by electrical polyrizability of dipoles when voltage(5V- 60V is applied and the results shows the highest value of polyrizability for PANI/2g Ferro fluid.

  5. A new polarizable force field for alkali and halide ions

    International Nuclear Information System (INIS)

    We developed transferable potentials for alkali and halide ions which are consistent with our recent model of water [P. T. Kiss and A. Baranyai, J. Chem. Phys. 138, 204507 (2013)]. Following the approach used for the water potential, we applied Gaussian charge distributions, exponential repulsion, and r−6 attraction. One of the two charges of the ions is fixed to the center of the particle, while the other is connected to this charge by a harmonic spring to express polarization. Polarizability is taken from quantum chemical calculations. The repulsion between different species is expressed by the combining rule of Kong [J. Chem. Phys. 59, 2464 (1972)]. Our primary target was the hydration free energy of ions which is correct within the error of calculations. We calculated water-ion clusters up to 6 water molecules, and, as a crosscheck, we determined the density and internal energy of alkali-halide crystals at ambient conditions with acceptable accuracy. The structure of hydrated ions was also discussed

  6. KNN classification of metallic targets using the magnetic polarizability tensor

    International Nuclear Information System (INIS)

    Walk-through metal detectors are used at check points for preventing personnel and passengers from carrying threatening metallic objects, such as knives and guns, into a secure area. These systems are capable of detecting small metallic items, such as handcuff keys and blades, but are unable to distinguish accurately between threatening objects and innocuous items. This paper studies the extent to which a K-nearest-neighbour classifier can distinguish various kinds of metallic objects, such as knives, shoe shanks, belts and containers. The classifier uses features extracted from the magnetic polarizability tensor, which represents the electromagnetic properties of the object. The tests include distinguishing threatening objects from innocuous ones, classifying a set of objects into 13 classes, and distinguishing between several similar objects within an object class. A walk-through metal detection system is used as source for the test data, which consist of 835 scans and 67 objects. The results presented show a typical success rate of over 95% for recognizing threats, and over 85% for correct classification. In addition, we have shown that the system is capable of distinguishing between similar objects reliably. Overall, the method shows promise for the field of security screening and suggests the need for further research. (paper)

  7. 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.

  8. 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...

  9. Stealths on Anisotropic Holographic Backgrounds

    CERN Document Server

    Ayón-Beato, Eloy; Juárez-Aubry, María Montserrat

    2015-01-01

    In this paper, we are interested in exploring the existence of stealth configurations on anisotropic backgrounds playing a prominent role in the non-relativistic version of the gauge/gravity correspondence. By stealth configuration, we mean a nontrivial scalar field nonminimally coupled to gravity whose energy-momentum tensor evaluated on the anisotropic background vanishes identically. In the case of a Lifshitz spacetime with a nontrivial dynamical exponent z, we spotlight the role played by the anisotropy to establish the holographic character of the stealth configurations, i.e. the scalar field is shown to only depend on the radial holographic direction. This configuration which turns out to be massless and without integration constants is possible for a unique value of the nonminimal coupling parameter. Then, using a simple conformal argument, we map this configuration into a stealth solution defined on the so-called hyperscaling violation metric which is conformally related to the Lifshitz spacetime. Thi...

  10. Mirage technique in anisotropic solids

    OpenAIRE

    Quelin, X.; Perrin, B; Perrin, Bernard; Louis, G.

    1994-01-01

    Theoretical and experimental analysis of heat diffusion in an anisotropic medium are presented. The solution of the 3D thermal conduction equation in an orthorhombic medium is calculated by the mean of a Fourier transforms method. Experiments were performed on an orthorhombic polydiacetylene single crystal sample. The temperature field at the sample surface was determined using the photothermal probe beam deflection technique. Then the 3 coefficients of the thermal conductivity tensor have be...

  11. 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.

  12. A Stochastic, Resonance-Free Multiple Time-Step Algorithm for Polarizable Models That Permits Very Large Time Steps.

    Science.gov (United States)

    Margul, Daniel T; Tuckerman, Mark E

    2016-05-10

    Molecular dynamics remains one of the most widely used computational tools in the theoretical molecular sciences to sample an equilibrium ensemble distribution and/or to study the dynamical properties of a system. The efficiency of a molecular dynamics calculation is limited by the size of the time step that can be employed, which is dictated by the highest frequencies in the system. However, many properties of interest are connected to low-frequency, long time-scale phenomena, requiring many small time steps to capture. This ubiquitous problem can be ameliorated by employing multiple time-step algorithms, which assign different time steps to forces acting on different time scales. In such a scheme, fast forces are evaluated more frequently than slow forces, and as the former are often computationally much cheaper to evaluate, the savings can be significant. Standard multiple time-step approaches are limited, however, by resonance phenomena, wherein motion on the fastest time scales limits the step sizes that can be chosen for the slower time scales. In atomistic models of biomolecular systems, for example, the largest time step is typically limited to around 5 fs. Previously, we introduced an isokinetic extended phase-space algorithm (Minary et al. Phys. Rev. Lett. 2004, 93, 150201) and its stochastic analog (Leimkuhler et al. Mol. Phys. 2013, 111, 3579) that eliminate resonance phenomena through a set of kinetic energy constraints. In simulations of a fixed-charge flexible model of liquid water, for example, the time step that could be assigned to the slow forces approached 100 fs. In this paper, we develop a stochastic isokinetic algorithm for multiple time-step molecular dynamics calculations using a polarizable model based on fluctuating dipoles. The scheme developed here employs two sets of induced dipole moments, specifically, those associated with short-range interactions and those associated with a full set of interactions. The scheme is demonstrated on

  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. Polarizable Interaction Model for Liquid, Supercritical, and Aqueous Ammonia.

    Science.gov (United States)

    Orabi, Esam A; Lamoureux, Guillaume

    2013-04-01

    A polarizable model for ammonia is optimized based on the ab initio properties of the NH3 molecule and the NH3-NH3 and NH3-H2O dimers calculated at the MP2 level. For larger (NH3)m, NH3(H2O)n, and H2O(NH3)n clusters (m = 2-7 and n = 1-4), the model yields structural and binding energies in good agreement with ab initio calculations without further adjustments. It also reproduces the structure, density, heat of vaporization, self-diffusion coefficient, heat capacity, and isothermal compressibility of liquid ammonia at the boiling point. The model is further validated by calculating some of these properties at various temperatures and pressures spanning the liquid and supercritical phases of the fluid (up to 700 K and 200 MPa). The excellent transferability of the model suggests that it can be used to investigate properties of fluid ammonia under conditions for which experiments are not easy to perform. For aqueous ammonia solutions, the model yields liquid structures and densities in good agreement with experimental data and allows the nonlinearity in the density-composition plot to be interpreted in terms of structural changes with composition. Finally, the model is used to investigate the solvation structure of ammonia in liquid water and of water in liquid ammonia and to calculate the solvation free energy of NH3 and H2O in aqueous ammonia as a function of solution composition and temperature. The simulation results suggest the presence of a transition around 50% molar NH3/H2O compositions, above which water molecules are preferably solvated by ammonia. PMID:26583551

  15. Tautomerism and polarizability in uracil: coupled cluster and density-functional theory study

    Energy Technology Data Exchange (ETDEWEB)

    Millefiori, S.; Alparone, A

    2004-08-02

    Geometries, relative stabilities, static, dynamic and vibrational polarizabilities of the six uracil tautomers were calculated by coupled cluster (CCSD, CCSD(T)) and DFT B97-1 and PBE1PBE functionals in vacuo and in solution. The dioxo structure is invariably the neutral ground state of uracil, with the lowest energy keto-enol form about 11 kcal/mol less stable. The polarizability behaviour of the uracil tautomers has been characterized by computing static and dynamic values, vibrational contributions and solvent effects. Our best static gas-phase electronic CCSD(T)/aug-cc-pVDZ dipole polarizability of uracil is reported to be 70.22 a.u. Dynamic ({omega}=0.10 a.u.) and vibrational contributions are significant, amounting to ca. 10% and 20%, respectively, of the static <{alpha}{sup e}> value. Solvent effects, investigated with the polarizable continuum model, show that both the static electronic and vibrational polarizabilities increase noticeably on passing from gas phase to solution, the {alpha}{sup v}/{alpha}{sup e} ratio being higher in solution than in vacuo. The throughout excellent agreement between CC and DFT results is worth noting.

  16. Optical basicity and polarizability for copper-zinc doped sol-gel glasses

    Science.gov (United States)

    Kaur, G.; Amjotkaur, Pandey, O. P.; Kumar, Vishal

    2016-05-01

    CaO-SiO2-B2O3-P2O5 glasses have been studied by varying ratios of Copper oxide and Zinc oxide. Glasses were prepared using Sol-Gel technique. Opitical Basicity and oxide ion Polarizability were calculated and discussed in relation with non bridging Oxygen ions (NBOs). Optical basicity is average electron donating capability of an oxide atom. All glasses had a little difference in optical basicity and polarizability values but CZ8 glass (20CaO-60SiO2-5B2O3-5P2O5-2CuO-8ZnO) came out to show highest optical basicity and polarizability with value 0.5177 and 0.9798 respectively. This showed the highest electron donating tendency of CZ8 glass and highest number of NBOs. These were minimum for CZ2 glass with 8CuO and 2ZnO. In aspect of optical basicity and polarizability glasses follow the series CZ2 < CZ4 < CZ6 < CZ8. Increasing concentration of ZnO and decreasing concentration of CuO lead to higher optical basicity and oxide ion polarizability.

  17. Correlation of the intensity of the hypersensitive transitions of complex ions in solution with ligand polarizability

    International Nuclear Information System (INIS)

    The change in the intensity of the 4f spectral bands of lanthanide (Ln) complex ions in solution, the so-called hypersensitive transitions (hst), has been subject of a series of investigations. It is of interest to relate the intensification of the hst observed on complex ion formation with the ligand properties. It has been assumed recently that the intensity increase for the hst is determined by the ligand polarization. Thus it was shown that ligand polarizability makes a significant contribution to the intensity of hst and they indicated how to calculate to a good degree of approximation the intensities of the hst for the gas phase trihalides and for complex ions in solution with β-diketone ligands. It was found that relating hypersensitivity to the ligand polarizability is formally equivalent to the model assumed earlier, i.e., dielectric inhomogeneity. It was concluded that the intensity of the hst is determined by the polarizability of the solvent molecules. The calculation of the intensity of the absorption spectrum of the Nd3+ ion in the crystal fields of Y2O3 and CaWO4 was made by using the polarizability of the surrounding ions. In the present work we will relate the intensities of the hst of the ions Nd3+, Ho3+ and Er3+ as indicated by their oscillator strengths (P) to the ligand polarizabilities as measured by their molar refractions

  18. Multidisciplinary approach to cylindrical anisotropic metamaterials

    OpenAIRE

    Carbonell Olivares, Jorge; Torrent Martí, Daniel; Diaz Rubio, Ana; Sánchez-Dehesa Moreno-Cid, José

    2011-01-01

    Anisotropic characteristics of cylindrically corrugated microstructures are analyzed in terms of their acoustic and electromagnetic (EM) behavior paying special attention to their differences and similarities. A simple analytical model has been developed using effective medium theory to understand the anisotropic features of both types of waves in terms of radial and angular components of the wave propagation velocity. The anisotropic constituent parameters have been obtained by measuring the...

  19. Benchmarking the multipole shielding polarizability/reaction field approach to solvation against QM/MM: Applications to the shielding constants of N-methylacetamide

    Science.gov (United States)

    Kjær, Hanna; Sauer, Stephan P. A.; Kongsted, Jacob

    2011-01-01

    We present a benchmark study of a combined multipole shielding polarizability/reaction field (MSP/RF) approach to the calculation of both specific and bulk solvation effects on nuclear magnetic shielding constants of solvated molecules. The MSP/RF scheme is defined by an expansion of the shielding constants of the solvated molecule in terms of electric field and field gradient property derivatives derived from single molecule ab initio calculations. The solvent electric field and electric field gradient are calculated based on data derived from molecular dynamics simulations, thereby accounting for solute-solvent dynamical effects. The MSP/RF method is benchmarked against polarizable quantum mechanics/molecular mechanics (QM/MM) calculations. The best agreement between the MSP/RF and QM/MM approaches is found by truncating the electric field expansion in the MSP/RF approach at the linear electric field level which is due to the cancelation of errors. In addition, we investigate the sensitivity of the results due to the choice of one-electron basis set in the ab initio calculations of the property derivatives and find that these derivatives are affected by the basis set in a way similar to the shielding constants themselves.

  20. New charged anisotropic compact models

    Science.gov (United States)

    Kileba Matondo, D.; Maharaj, S. D.

    2016-07-01

    We find new exact solutions to the Einstein-Maxwell field equations which are relevant in the description of highly compact stellar objects. The relativistic star is charged and anisotropic with a quark equation of state. Exact solutions of the field equations are found in terms of elementary functions. It is interesting to note that we regain earlier quark models with uncharged and charged matter distributions. A physical analysis indicates that the matter distributions are well behaved and regular throughout the stellar structure. A range of stellar masses are generated for particular parameter values in the electric field. In particular the observed mass for a binary pulsar is regained.

  1. Model for Anisotropic Directed Percolation

    OpenAIRE

    Nguyen, V. Lien; Canessa, Enrique

    1997-01-01

    We propose a simulation model to study the properties of directed percolation in two-dimensional (2D) anisotropic random media. The degree of anisotropy in the model is given by the ratio $\\mu$ between the axes of a semi-ellipse enclosing the bonds that promote percolation in one direction. At percolation, this simple model shows that the average number of bonds per site in 2D is an invariant equal to 2.8 independently of $\\mu$. This result suggests that Sinai's theorem proposed originally fo...

  2. Anisotropic spectra of acoustic turbulence

    International Nuclear Information System (INIS)

    We found universal anizopropic spectra of acoustic turbulence with the linear dispersion law ω(k)=ck within the framework of generalized kinetic equation which takes into account the finite time of three-wave interactions. This anisotropic spectra can assume both scale-invariant and non-scale-invariant form. The implications for the evolution of the acoustic turbulence with nonisotropic pumping are discussed. The main result of the article is that the spectra of acoustic turbulence tend to become more isotropic. (c) 2000 The American Physical Society

  3. 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

  4. BRDF Interpolation using Anisotropic Stencils

    Czech Academy of Sciences Publication Activity Database

    Vávra, Radomír; Filip, Jiří

    Springfield: Society for Imaging Science and Technology , 2016 - (Imai, F.; Ortiz Segovia, M.; Urban, P.), MMRMA-356.1-MMRMA-356.6 ISSN 2470-1173. [IS&T International Symposium on Electronic Imaging 2016, Measuring, Modeling, and Reproducing Material Appearance 2016. San Francisco (US), 14.2.2016-18.2.2016] R&D Projects: GA ČR(CZ) GA14-02652S Institutional support: RVO:67985556 Keywords : BRDF * stencil * anisotropic * interpolation Subject RIV: BD - Theory of Information http://library.utia.cas.cz/separaty/2016/RO/vavra-0457068.pdf

  5. 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.

  6. On the empirical dipole polarizability of He from spectroscopy of HeH$^{+}$

    CERN Document Server

    Dattani, Nikesh S

    2014-01-01

    Using a long-range polarization potential for HeH$^{+}$, we can obtain an empirical value for the Boltzmann constant $k_{B}$ with an order of magnitude greater precision than the previous best experimental value based on the dipole polarizability of $^{4}$He. We find that relativistic and QED effects of order $\\alpha_{{\\rm FS}}^{3}$ in the fine structure constant are crucial in the quadrupole polarizability in order to fit the dipole polarizbility with this precision using the polarization potential. By calculating finite-mass corrections for $^{3}$He, we also present theoretical values for the dipole and quadrupole polarizabilities of $^{3}$He with 9 and 7 digits of precision respectively.

  7. Thickness and electric-field-dependent polarizability and dielectric constant in phosphorene

    Science.gov (United States)

    Kumar, Piyush; Bhadoria, B. S.; Kumar, Sanjay; Bhowmick, Somnath; Chauhan, Yogesh Singh; Agarwal, Amit

    2016-05-01

    Based on extensive first-principles calculations, we explore the thickness-dependent effective dielectric constant and slab polarizability of few-layer black phosphorene. We find that the dielectric constant in ultrathin phosphorene is thickness-dependent and it can be further tuned by applying an out-of-plane electric field. The decreasing dielectric constant with reducing number of layers of phosphorene is a direct consequence of the lower permittivity of the outer layers and the increasing surface-to-volume ratio. We also show that the slab polarizability depends linearly on the number of layers, implying a nearly constant polarizability per phosphorus atom. Our calculation of the thickness- and electric-field-dependent dielectric properties will be useful for designing and interpreting transport experiments in gated phosphorene devices, wherever electrostatic effects such as capacitance and charge screening are important.

  8. 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

    2016-03-01

    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. PMID:26493154

  9. Measurement of the polarizability of Ar+, Kr+, and Xe+ ions at a shock wave tube

    International Nuclear Information System (INIS)

    The polarizability of Argon ions, Krypton ions, and Xenon ions has been measured by two-wavelength-interferometry with plasmas produced in a shock-wave tube with a membrane. For Mach numbers from 11 to 25, electron densities in the range of 1016 up to some 1017 cm-3, neutral densities up to some 1018 cm-3 and plasma temperature between 9000 K and 13500 K were found. The ratio of the ion polarizability and the well known atom polarizability turned out to be 0.629 for argon, 0.577 for krypton, and 0.528 for xenon, with statistical error of approximately 5% and total error smaller than 10%. (orig./AH)

  10. Estimating Magnetic Polarizability Tensor of Buried Metallic Targets for Land Mine Clearance

    Science.gov (United States)

    Dekdouk, B.; Marsh, L. A.; Armitage, D. W.; Peyton, A. J.

    This chapter addresses the problem of identifying metallic objects in buried land mines and discriminating them from clutter using low-frequency electromagnetic induction (EMI) techniques. From dipolar fields, the magnetic polarizability tensor extracted from the target response can be used as a basis for identification. Here, a deterministic nonlinear optimization method is presented to estimate target polarizability matrix and location by fitting a dipole model to EMI data collected above target in a least squares sense. Using finite element simulated data with added synthetic low-frequency noise (10 dB SNR), results show initial guess misestimating target position with few centimeters in the transversal (x, y) plane can be corrected very close to the true location. The method is also able to estimate the polarizability tensor to within 12 % error of the true tensor.

  11. 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...

  12. Polaron and finite-barrier height effects on polarizabilities of shallow donors in quantum wells

    International Nuclear Information System (INIS)

    The polarizability and the ground state binding energy of a shallow donor in isolated Quantum Well were obtained within a variational calculation in the effective-mass approximation. Calculations with and without phonon were performed in GaAs/Ga1xAlxAs (α0=0.0586) and CdTe/HgTe (α0=0.315) QWs as a function of the electric field and of the size of the well for different values of the magnetic field strength. The calculations have been performed by sing suitable variational wave functions for infinite and finite confinement potentials. For a given value of the magnetic field, the polarizability is found to be smaller than the zero-field case. The theoretical analysis shows that the polaronic effects enhance significantly the ground state binding energy, decrease the polarizability, increase with increasing well size and are more pronounced in infinite than in finite-barrier height. (author)

  13. Electric dipole polarizabilities at imaginary frequencies for the alkali-metal, alkaline-earth, and inert gas atoms

    CERN Document Server

    Derevianko, Andrei; Babb, James F

    2009-01-01

    The electric dipole polarizabilities evaluated at imaginary frequencies for hydrogen, the alkali-metal atoms, the alkaline earth atoms, and the inert gases are tabulated along with the resulting values of the atomic static polarizabilities, the atom-surface interaction constants, and the dispersion (or van der Waals) constants for the homonuclear and the heteronuclear diatomic combinations of the atoms.

  14. Electromagnetism on anisotropic fractal media

    Science.gov (United States)

    Ostoja-Starzewski, Martin

    2013-04-01

    Basic equations of electromagnetic fields in anisotropic fractal media are obtained using a dimensional regularization approach. First, a formulation based on product measures is shown to satisfy the four basic identities of the vector calculus. This allows a generalization of the Green-Gauss and Stokes theorems as well as the charge conservation equation on anisotropic fractals. Then, pursuing the conceptual approach, we derive the Faraday and Ampère laws for such fractal media, which, along with two auxiliary null-divergence conditions, effectively give the modified Maxwell equations. Proceeding on a separate track, we employ a variational principle for electromagnetic fields, appropriately adapted to fractal media, so as to independently derive the same forms of these two laws. It is next found that the parabolic (for a conducting medium) and the hyperbolic (for a dielectric medium) equations involve modified gradient operators, while the Poynting vector has the same form as in the non-fractal case. Finally, Maxwell's electromagnetic stress tensor is reformulated for fractal systems. In all the cases, the derived equations for fractal media depend explicitly on fractal dimensions in three different directions and reduce to conventional forms for continuous media with Euclidean geometries upon setting these each of dimensions equal to unity.

  15. Dipole polarizability and neutron skin in 68Ni

    International Nuclear Information System (INIS)

    The symmetry energy term Esym of the nuclear equation-of-state describes fundamental phenomena both in nuclear physics and in astrophysics. The electric dipole (E1) response of nuclei as a function of the isospin asymmetry is driven by Esym and in particular by its density dependence. Studies of the Pygmy Dipole Resonance (PDR) in exotic nuclei have been used to constrain Esym or the neutron skin thickness ΔRn,p. The electric dipole polarizability αD, being very sensitive to the low-lying E1 strength, is correlated to ΔRn,p in a robust and only moderately less model-dependent manner [PRC 81, 051303 (2010)]. Recently, for the stable nucleus, 208Pb the neutron skin thickness was extracted from the measured αD. Here, a first experimental determination of αD in an unstable nucleus and the derivation of its ΔRn,p will be reported. Coulomb excitation in inverse kinematics at the R3B-LAND setup at GSI allows for the investigation of the dipole strength distribution in the neutron-rich 68Ni covering the pygmy (PDR) and giant dipole resonance (GDR). The E1 strength distribution in the neutron-rich 68Ni covering the pygmy (PDR) and giant dipole resonance (GDR) s investigated using the R3B-LAND setup at GSI. From the E1 strength distribution in 68Ni measured using the R3B-LAND setup at GSI, the resonance parameters for the observed PDR at 9.55(17) MeV and the giant dipole resonance at 17.1(2) MeV are determined. In combination with results from Wieland et al. [PRL 102, 092502 (2009)] an unexpectedly large direct photon-decay branching ratio of 7(2) is observed for the PDR. The measured αD of 3.40(23) fm3 is compared to relativistic RPA calculations yielding ΔRn,p of 0.17(2) fm for 68Ni.

  16. Master Equation for the Motion of a Polarizable Particle in a Multimode Cavity

    CERN Document Server

    Nimmrichter, Stefan; Asenbaum, Peter; Ritsch, Helmut; Arndt, Markus

    2010-01-01

    We derive a master equation for the motion of a polarizable particle weakly interacting with one or several strongly pumped cavity modes. We focus here on massive particles with complex internal structure such as large molecules and clusters, for which we assume a linear scalar polarizability mediating the particle-light interaction. The predicted friction and diffusion coefficients are in good agreement with former semiclassical calculations for atoms and small molecules in weakly pumped cavities, while the current rigorous quantum treatment and numerical assessment sheds a light on the feasibility of experiments that aim at optically manipulating beams of massive molecules with multimode cavities.

  17. 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.

  18. Lanczos-driven coupled-cluster damped linear response theory for molecules in polarizable environments

    DEFF Research Database (Denmark)

    List, Nanna Holmgaard; Coriani, Sonia; Kongsted, Jacob;

    2014-01-01

    transition moments of polarizable-embedded molecules. Numerical calculations demonstrate that the differential polarization of the environment due to the first-order CC multipliers provides only minor contributions to the solvatochromic shift for all transitions considered. We thus complement previous works......We present an extension of a previously reported implementation of a Lanczos-driven coupled-cluster (CC) damped linear response approach to molecules in condensed phases, where the effects of a surrounding environment are incorporated by means of the polarizable embedding formalism. We are...

  19. Effect of impurities on the two-dimensional electron gas polarizability

    International Nuclear Information System (INIS)

    The polarizability for a two-dimensional electron gas is calculated in the presence of impurities by a Green function formalism. This leads to a system with finite mean free path due to electrons scattering off impurities. The calculated polarizability is found to be strongly dependent on the mean free path. The main feature is the suppression of the sharp corner at wave vector 2ksub(F) for finite mean free paths, and the pure metal result is recovered for the infinite mean free path. A possible application of the results to the transport properties of semiconductor inversion layers is discussed. (author)

  20. Polarizability of particles with spin one in the formalism of Duffin-Kemmer-Petiau

    International Nuclear Information System (INIS)

    In this paper we proposed a relativistic-invariant definition of the polarizabilities of the vector particle, which is based on the construction of a covariant induced dipole moments and phenomenological effective Lagrangian of interaction of electromagnetic fields with these moments. It is shown that in the proposed model taking into account the cross-symmetry, the laws of conservation of parity and gauge invariance of certain polarizability vector particles contribute to the expansion of the amplitude of Compton scattering, since the relevant orders of the radiation frequency

  1. 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.

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

    International Nuclear Information System (INIS)

    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

  3. ANISOTROPIC POLARIZATION TENSORS FOR ELLIPSES AND ELLIPSOIDS

    Institute of Scientific and Technical Information of China (English)

    Hyeonbae Kang; Kyoungsun Kim

    2007-01-01

    In this paper we present a systematic way of computing the polarization tensors,anisotropic as well as isotropic, based on the boundary integral method. We then use this method to compute the anisotropic polarization tensor for ellipses and ellipsoids. The computation reveals the pair of anisotropy and ellipses which produce the same polarization tensors.

  4. Anisotropic weak Hardy spaces and interpolation theorems

    Institute of Scientific and Technical Information of China (English)

    2008-01-01

    In this paper, the authors establish the anisotropic weak Hardy spaces associated with very general discrete groups of dilations. Moreover, the atomic decomposition theorem of the anisotropic weak Hardy spaces is also given. As some applications of the above results, the authors prove some interpolation theorems and obtain the boundedness of the singular integral operators on these Hardy spaces.

  5. Characterization of anisotropic acoustic metamaterial slabs

    Science.gov (United States)

    Park, Jun Hyeong; Lee, Hyung Jin; Kim, Yoon Young

    2016-01-01

    In an anisotropic acoustic metamaterial, the off-diagonal components of its effective mass density tensor should be considered in order to describe the anisotropic behavior produced by arbitrarily shaped inclusions. However, few studies have been carried out to characterize anisotropic acoustic metamaterials. In this paper, we propose a method that uses the non-diagonal effective mass density tensor to determine the behavior of anisotropic acoustic metamaterials. Our method accurately evaluates the effective properties of anisotropic acoustic metamaterials by separately dealing with slabs made of single and multiple unit cells along the thickness direction. To determine the effective properties, the reflection and transmission coefficients of an acoustic metamaterial slab are calculated, and then the wave vectors inside of the slab are determined using these coefficients. The effective material properties are finally determined by utilizing the spatial dispersion relation of the anisotropic acoustic metamaterial. Since the dispersion relation of an anisotropic acoustic metamaterial is explicitly used, its effective properties can be easily determined by only using a limited number of normal and oblique plane wave incidences into a metamaterial slab, unlike existing approaches requiring a large number of wave incidences. The validity of the proposed method is verified by conducting wave simulations for anisotropic acoustic metamaterial slabs with Z-shaped elastic inclusions of tilted principal material axes.

  6. Multidisciplinary approach to cylindrical anisotropic metamaterials

    International Nuclear Information System (INIS)

    Anisotropic characteristics of cylindrically corrugated microstructures are analyzed in terms of their acoustic and electromagnetic (EM) behavior paying special attention to their differences and similarities. A simple analytical model has been developed using effective medium theory to understand the anisotropic features of both types of waves in terms of radial and angular components of the wave propagation velocity. The anisotropic constituent parameters have been obtained by measuring the resonances of cylindrical cavities, as well as from numerical simulations. This permits one to characterize propagation of acoustic and EM waves and to compare the fundamental anisotropic features generated by the corrugated effective medium. Anisotropic coefficients match closely in both physics fields but other relevant parameters show significant differences in the behavior of both types of waves. (paper)

  7. 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.

  8. 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.

  9. Designing anisotropic inflation with form fields

    Science.gov (United States)

    Ito, Asuka; Soda, Jiro

    2015-12-01

    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.

  10. An Empirical Polarizable Force Field Based on the Classical Drude Oscillator Model: Development History and Recent Applications

    Science.gov (United States)

    2016-01-01

    Molecular mechanics force fields that explicitly account for induced polarization represent the next generation of physical models for molecular dynamics simulations. Several methods exist for modeling induced polarization, and here we review the classical Drude oscillator model, in which electronic degrees of freedom are modeled by charged particles attached to the nuclei of their core atoms by harmonic springs. We describe the latest developments in Drude force field parametrization and application, primarily in the last 15 years. Emphasis is placed on the Drude-2013 polarizable force field for proteins, DNA, lipids, and carbohydrates. We discuss its parametrization protocol, development history, and recent simulations of biologically interesting systems, highlighting specific studies in which induced polarization plays a critical role in reproducing experimental observables and understanding physical behavior. As the Drude oscillator model is computationally tractable and available in a wide range of simulation packages, it is anticipated that use of these more complex physical models will lead to new and important discoveries of the physical forces driving a range of chemical and biological phenomena. PMID:26815602

  11. An Empirical Polarizable Force Field Based on the Classical Drude Oscillator Model: Development History and Recent Applications.

    Science.gov (United States)

    Lemkul, Justin A; Huang, Jing; Roux, Benoît; MacKerell, Alexander D

    2016-05-11

    Molecular mechanics force fields that explicitly account for induced polarization represent the next generation of physical models for molecular dynamics simulations. Several methods exist for modeling induced polarization, and here we review the classical Drude oscillator model, in which electronic degrees of freedom are modeled by charged particles attached to the nuclei of their core atoms by harmonic springs. We describe the latest developments in Drude force field parametrization and application, primarily in the last 15 years. Emphasis is placed on the Drude-2013 polarizable force field for proteins, DNA, lipids, and carbohydrates. We discuss its parametrization protocol, development history, and recent simulations of biologically interesting systems, highlighting specific studies in which induced polarization plays a critical role in reproducing experimental observables and understanding physical behavior. As the Drude oscillator model is computationally tractable and available in a wide range of simulation packages, it is anticipated that use of these more complex physical models will lead to new and important discoveries of the physical forces driving a range of chemical and biological phenomena. PMID:26815602

  12. A valence bond model for aqueous Cu(II) and Zn(II) ions in the AMOEBA polarizable force field.

    Science.gov (United States)

    Xiang, Jin Yu; Ponder, Jay W

    2013-04-01

    A general molecular mechanics (MM) model for treating aqueous Cu(2+) and Zn(2+) ions was developed based on valence bond (VB) theory and incorporated into the atomic multipole optimized energetics for biomolecular applications (AMOEBA) polarizable force field. Parameters were obtained by fitting MM energies to that computed by ab initio methods for gas-phase tetra- and hexa-aqua metal complexes. Molecular dynamics (MD) simulations using the proposed AMOEBA-VB model were performed for each transition metal ion in aqueous solution, and solvent coordination was evaluated. Results show that the AMOEBA-VB model generates the correct square-planar geometry for gas-phase tetra-aqua Cu(2+) complex and improves the accuracy of MM model energetics for a number of ligation geometries when compared to quantum mechanical (QM) computations. On the other hand, both AMOEBA and AMOEBA-VB generate results for Zn(2+)-water complexes in good agreement with QM calculations. Analyses of the MD trajectories revealed a six-coordination first solvation shell for both Cu(2+) and Zn(2+) ions in aqueous solution, with ligation geometries falling in the range reported by previous studies. PMID:23212979

  13. 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.)

  14. 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.

  15. 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...

  16. 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.

  17. Anisotropic invariance in minisuperspace models

    Science.gov (United States)

    Chagoya, Javier; Sabido, Miguel

    2016-06-01

    In this paper we introduce invariance under anisotropic transformations to cosmology. This invariance is one of the key ingredients of the theory of quantum gravity at a Lifshitz point put forward by Hořava. We find that this new symmetry in the minisuperspace introduces characteristics to the model that can be relevant in the ultraviolet regime. For example, by canonical quantization we find a Schrödinger-type equation which avoids the problem of frozen time in quantum cosmology. For simple cases we obtain solutions to this quantum equation in a Kantowski–Sachs (KS) minisuperspace. At the classical level, we study KS and Friedmann–Robertson–Walker cosmologies, obtaining modifications to the solutions of general relativity that can be relevant in the early Universe.

  18. Anisotropic microstructure near the sun

    International Nuclear Information System (INIS)

    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 R· [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 R· 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 R·, 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 R· contributes to

  19. The Anisotropic Geometrodynamics For Cosmology

    Science.gov (United States)

    Siparov, Sergey V.

    2009-05-01

    The classical geometrodynamics (GRT) and its modern features based on the use of the Fridman-Robertson-Walker type metrics are still unable to explain several important issues of extragalactic observations like flat rotation curves of the spiral galaxies, Tully-Fisher law, globular clusters behavior in comparisson to that of the stars belonging to the galactic plane etc. The chalenging problem of the Universe expansion acceleration stemming from the supernovae observations demands the existence of the repulsion forces which brings one to the choice between the cosmological constant and some quintessence. The popular objects of discussion are now still dark (matter and energy), nevertheless, they are supposed to correspond to more than 95% of the Universe which seems to be far from satisfactory. According to the equivalence principle we can not experimentally distinguish between the inertial forces and the gravitational ones. Since there exist the inertial forces depending on velocity (Coriolis), it seems plausible to explore the velocity dependent gravitational forces. From the mathematical point of view it means that we should use the anisotropic metric. It immediately turns out that the expression for the Einstein-Hilbert action changes in a natural way - contrary to the cases of f(R)-theories, additional scalar fields, arbitrary MOND functions etc.. We use the linear approximation for the metric and derive the generalized geodesics and the equation for the gravity force that contains not only the Newton-Einstein term. The relation between the obtained results and those of Lense-Thirring approach are discussed. The resulting anisotropic geometrodynamics includes all the results of the GRT and is used to give the explanation to the problems mentioned above. One of the impressive consequences is the possibility to explain the observed Hubble red shift not by the Doppler effect as usually but by the gravitational red shift originating from the metric anisotropy.

  20. Finite volume effects on the electric polarizability of neutral hadrons in lattice QCD

    CERN Document Server

    Lujan, M; Freeman, W; Lee, F X

    2016-01-01

    We study the finite volume effects on the electric polarizability for the neutron, neutral pion, and neutral kaon using eight dynamically generated two-flavor nHYP-clover ensembles at two different pion masses: 306(1) and 227(2) MeV. An infinite volume extrapolation is performed for each hadron at both pion masses. For the neutral kaon, finite volume effects are relatively mild. The dependence on the quark mass is also mild and a reliable chiral extrapolation can be performed along with the infinite volume extrapolation. Our result is $\\alpha_{K^0}^\\mbox{phys}=0.356(74) \\times 10^{-4} \\mbox{fm}^3$. In contrast, for neutron the electric polarizability depends strongly on the volume. After removing the finite volume corrections, our neutron polarizability results are in good agreement with $\\chi$PT. For the connected part of the neutral pion polarizability, the negative trend persists, and it is not due to finite volume effects, but likely sea quark charging effects.

  1. Phase behaviour of polarizable colloidal hard rods in an external electric field : A simulation study

    NARCIS (Netherlands)

    Troppenz, Thomas; Filion, Laura; Van Roij, René; Dijkstra, Marjolein

    2014-01-01

    We present a double-charge model for the interaction between parallel polarizable hard spherocylinders subject to an external electric field. Using Monte Carlo simulations and free-energy calculations, we predict the phase behaviour for this model as a function of the density and electric field stre

  2. 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.

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

    DEFF Research Database (Denmark)

    Hedegård, Erik D.; Olsen, Jógvan Magnus Haugaard; Knecht, Stefan;

    2015-01-01

    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-srD...

  4. THE EFFECT OF THE ELECTRIC POLARIZABILITY OF THE NEUTRON ON NEUTRON-NUCLEUS SCATTERING

    OpenAIRE

    Leeb, H.; Eder, G.; Rauch, H.

    1984-01-01

    Using a schematic charge distribution of the atom it is shown that the polarizability can be extracted by analyzing differential cross sections for n-Pb at energies about 100 eV. An increase of the polarization effect in the angular distribution is found at forward directions, where the Schwinger interaction dominates the scattering.

  5. 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.

  6. 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

  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

    CERN Document Server

    Lahiri, Sayantani

    2016-01-01

    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. Coarse-grained simulations for organic molecular liquids based on Gay-Berne and electric multipole potentials.

    Science.gov (United States)

    Xu, Peijun; Shen, Hujun; Yang, Lu; Ding, Yang; Li, Beibei; Shao, Ying; Mao, Yingchen; Li, Guohui

    2013-02-01

    Coarse-grained studies of CH(3)SH, CH(3)CHO and CHCl(3) liquids, based on anisotropic Gay-Berne (GB) and electric multipole potentials (EMP), demonstrate that the coarse-grained model is able to qualitatively reproduce the results obtained from the atomistic model (AMOEBA polarizable force field) and allows for significant saving in computation time. It should be pointed out that the accuracy of the coarse-grained model is very sensitive to how well the anisotropic GB particle is defined and how satisfactorily the EMP sites are chosen. PMID:22961621

  10. Variably saturated flow described with the anisotropic Lattice Boltzmann methods

    OpenAIRE

    Ginzburg, I.

    2006-01-01

    This paper addresses the numerical solution of highly nonlinear parabolic equations with Lattice Boltzmann techniques. They are first developed for generic advection and anisotropic dispersion equations (AADE). Collision configurations handle the anisotropic diffusion forms by using either anisotropic eigenvalue sets or anisotropic equilibrium functions. The coordinate transformation from the orthorhombic (rectangular) discretization grid to the cuboid computational grid is equivalen...

  11. Effective oscillator strength distributions of spherically symmetric atoms for calculating polarizabilities and long-range atom–atom interactions

    International Nuclear Information System (INIS)

    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 C6, C8 and C10 atom–atom interactions for the dimers formed from any of these atoms and ions, and we present tables covering all of these combinations

  12. 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.

  13. Effective oscillator strength distributions of spherically symmetric atoms for calculating polarizabilities and long-range atom-atom interactions

    CERN Document Server

    Jiang, Jun; Cheng, Yongjun; Bromley, M W J

    2014-01-01

    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 $C_6$, $C_8$ and $C_{10}$ atom-atom interactions for the dimers formed from any of these atoms and ions, and we present tables covering all of these combinations.

  14. Reinterpreting the magnetoelectric coupling of polarizability tensors of infinite cylinders using symmetry: a simple TM/TE view

    CERN Document Server

    Chen, Parry Y; Sivan, Yonatan

    2016-01-01

    Recently, Strickland et al retrieved dynamic polarizabilities of infinitely long wires at oblique incidence, reporting non-zero magnetoelectric coupling, seemingly defying existing theorems which forbid this in centrosymmetric scatterers. We reconcile this finding with existing symmetry restrictions on microscopic polarizabilities using a property of line dipoles. This motivates a reformulation of cylinder polarizability, yielding diagonal tensors that decompose the response into TM and TE contributions, simplifying subsequent treatment by homogenization theories. A transformation is derived between Strickland et al.'s formulation and our reformulation, allowing magnetoelectric coupling to be identified as the contrast between TM and TE responses, and enabling simple geometric insights into all its scaling and symmetry properties.

  15. Charge Transfer in FeO: A combined Molecular-Dynamics and Ab Initio Study

    International Nuclear Information System (INIS)

    Molecular dynamics simulations and ab initio electronic structure calculations were carried out to determine the rate of charge transfer in stoichiometric w-stite (FeO). The charge transfer of interest occurs by II/III valence interchange between nearest-neighbor Fe atoms, with the Fe(III) constituting a ''hole'' electronic defect. There are two possible nearest-neighbor charge transfers in the FeO lattice, which occur between edge-sharing or corner-sharing FeO6 octahedra. Molecular dynamics simulations predict charge transfer rates of 3.7x1011 and 1.9x109 s-1 for the edge and corner transfers, respectively, in good agreement with those calculated using an ab initio cluster approach (1.6x1011 and 8.0x108 s-1, respectively). The calculated rates are also similar to those along basal and c-axis directions in hematite (?-Fe2O3) determined previously. Therefore, as is the case for hematite, w-stite is predicted to show anisotropic electrical conductivity. Our findings indicate that a rigid ion model does not give acceptable results, thus showing the need to account for the change in polarizability of the system upon charge transfer. Our model achieves this by using a simple mechanical shell model. By calculating the electronic coupling matrix elements for many transition state configurations obtained from the molecular dynamics simulations, we found evidence that the position of the bridging oxygen atoms can greatly affect the amount electronic coupling between the donor and acceptor states. Finally, we address the effect of oxygen vacancies on the charge transfer. It was found that an oxygen vacancy not only creates a driving force for holes to transport away from the vacancy (or equivalently for electrons to diffuse toward the vacancy) but also lowers the free energy barriers for charge transfer. In addition, the reorganization energy significantly differed from the non-defective case in a small radius around the defect

  16. 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.

  17. Analytic ab initio-based molecular interaction potential for the BrOṡH2O complex

    Science.gov (United States)

    Hoehn, Ross D.; Yeole, Sachin D.; Kais, Sabre; Francisco, Joseph S.

    2016-05-01

    Radical halogen oxide species play important roles within atmospheric processes, specifically those responsible for the removal of O3. To facilitate future investigations on this family of compounds, RCCSD(T)/aug-cc-pVQZ-level electronic structure calculations were employed to generate individual-molecule optimized geometries, as well as to determine the global minimum energy structure for the BrOṡH2O complex. This information facilitated the generation of several one-dimensional potential energy surface (PES) scans for the BrOṡH2O complex. Scans were performed for both the ground state and the first excited state; this inclusion is due to a low-lying first electronic excited-state energy. These rigid-geometry PES scans were used both to generate a novel analytic interaction potential by modifying the existing Thole-type model used for water and to the fitted potential function. This interaction potential features anisotropic atomic polarizabilities facilitating appropriate modeling of the physics regarding the unpaired electron residing within the p-orbitals of the oxygen atom of the bromine oxide radical. The intention of this work is to facilitate future molecular dynamics simulations involving the interaction between the BrO radical and water clusters as a first step in devising possible novel chemistries taking place at the water interface of clouds within the atmosphere.

  18. Theory of Compton scattering by anisotropic electrons

    OpenAIRE

    Poutanen, Juri; Vurm, Indrek

    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 so...

  19. Phase space analysis in anisotropic optical systems

    Science.gov (United States)

    Rivera, Ana Leonor; Chumakov, Sergey M.; Wolf, Kurt Bernardo

    1995-01-01

    From the minimal action principle follows the Hamilton equations of evolution for geometric optical rays in anisotropic media. As in classical mechanics of velocity-dependent potentials, the velocity and the canonical momentum are not parallel, but differ by an anisotropy vector potential, similar to that of linear electromagnetism. Descartes' well known diagram for refraction is generalized and a factorization theorem holds for interfaces between two anisotropic media.

  20. 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.

  1. Rainbow metric from quantum gravity: anisotropic cosmology

    OpenAIRE

    Assanioussi, Mehdi; Dapor, Andrea

    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 deformatio...

  2. Anisotropic cosmological solutions in massive vector theories

    OpenAIRE

    Heisenberg, Lavinia; Kase, Ryotaro; Tsujikawa, Shinji

    2016-01-01

    In beyond-generalized Proca theories including the extension to theories higher than second order, we study the role of a spatial component $v$ of a massive vector field on the anisotropic cosmological background. We show that, as in the case of the isotropic cosmological background, there is no additional ghostly degrees of freedom associated with the Ostrogradski instability. In second-order generalized Proca theories we find the existence of anisotropic solutions on which the ratio between...

  3. Anisotropic Stars: Exact Solutions and Stability

    OpenAIRE

    Dev, Krsna; Gleiser, Marcelo

    2004-01-01

    I report on recent work concerning the existence and stability of self-gravitating spheres with anisotropic pressure. After presenting new exact solutions, Chandrasekhar's variational formalism for radial perturbations is generalized to anisotropic objects and applied to investigate their stability. It is shown that anisotropy can not only support stars of mass M and radius R with 2M/R > 8/9 and arbitrarily large surface redshifts, but that stable configurations exist for values of the adiaba...

  4. Anisotropic surface tension of buckled fluid membrane

    OpenAIRE

    Noguchi, Hiroshi

    2011-01-01

    Solid sheets and fluid membranes exhibit buckling under lateral compression. Here, it is revealed that fluid membranes have anisotropic buckling surface tension contrary to solid sheets. Surprisingly, the surface tension perpendicular to the buckling direction shows stronger dependence than that parallel to it. Our theoretical predictions are supported by numerical simulations of a meshless membrane model. This anisotropic tension can be used to measure the membrane bending rigidity. It is al...

  5. Highly anisotropic elements for acoustic pentamode applications.

    Science.gov (United States)

    Layman, Christopher N; Naify, Christina J; Martin, Theodore P; Calvo, David C; Orris, Gregory J

    2013-07-12

    Pentamode metamaterials are a class of acoustic metafluids that are characterized by a divergence free modified stress tensor. Such materials have an unconventional anisotropic stiffness and isotropic mass density, which allow themselves to mimic other fluid domains. Here we present a pentamode design formed by an oblique honeycomb lattice and producing customizable anisotropic properties. It is shown that anisotropy in the stiffness can exceed 3 orders of magnitude, and that it can be realistically tailored for transformation acoustic applications. PMID:23889408

  6. Anisotropic fluid spheres in general relativity

    International Nuclear Information System (INIS)

    A procedure is developed to find static solutions for anisotropic fluid spheres from known static solutions for perfect fluid spheres. The method is used to obtain four exact analytical solutions of Einstein's equations for spherically symmetric self-gravitating distribution of anisotropic matter. The solutions are matched to the Schwarzschild exterior metric. The physical features of one of the solutions are briefly discussed. Many previously known perfect fluid solutions are derived as particular cases. (author)

  7. On the anisotropic elastic properties of hydroxyapatite.

    Science.gov (United States)

    Katz, J. L.; Ukraincik, K.

    1971-01-01

    Experimental measurements of the isotropic elastic moduli on polycrystalline specimens of hydroxyapatite and fluorapatite are compared with elastic constants measured directly from single crystals of fluorapatite in order to derive a set of pseudo single crystal elastic constants for hydroxyapatite. The stiffness coefficients thus derived are given. The anisotropic and isotropic elastic properties are then computed and compared with similar properties derived from experimental observations of the anisotropic behavior of bone.

  8. Molecular Simulation of Polarizable Models of Electrolytes: Concentration Dependence of the Chemical Potentials, Density and Solubility.

    Czech Academy of Sciences Publication Activity Database

    Moučka, F.; Nezbeda, Ivo; Smith, W.R.

    Lyngby : DTU Chemical Engineering, 2015 - (Kontogeorgis, G.), s. 89 ISBN N. [Thermodynamics 2015. Copenhagen (DK), 15.09.2015-18.09.2015] R&D Projects: GA ČR GA15-19542S Institutional support: RVO:67985858 Keywords : simulation * solutions of electrolytes * electrolytes Subject RIV: CF - Physical ; Theoretical Chemistry http://www.thermodynamics2015.org/wp-content/uploads/2015/09/Thermodynamics2015.pdf

  9. Transfer of Frequency-Dependent Polarizabilities: A Tool To Simulate Absorption and Circular Dichroism Molecular Spectra

    Czech Academy of Sciences Publication Activity Database

    Kessler, Jiří; Bouř, Petr

    2015-01-01

    Roč. 11, č. 5 (2015), s. 2210-2220. ISSN 1549-9618 R&D Projects: GA ČR GAP208/11/0105; GA ČR GA13-03978S; GA ČR GA15-09072S Grant ostatní: GA AV ČR(CZ) M200551205; GA MŠk(CZ) ED3.2.00/08.0144; GA MŠk(CZ) LM2010005 Institutional support: RVO:61388963 Keywords : Raman optical activity * density functional theory * charge-transfer transitions Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 5.498, year: 2014

  10. Soft particles with anisotropic interactions

    Science.gov (United States)

    Schurtenberger, Peter

    Responsive colloids such as thermo- or pH-sensitive microgels are ideal model systems to investigate the relationship between the nature of interparticle interactions and the plethora of self-assembled structures that can form in colloidal suspensions. They allow for a variation of the form, strength and range of the interaction potential almost at will. While microgels have extensively been used as model systems to investigate various condensed matter problems such as glass formation, jamming or crystallization, they can also be used to study systems with anisotropic interactions. Here we show results from a systematic investigation of the influence of softness and anisotropy on the structural and dynamic properties of strongly interacting suspensions. We focus first on ionic microgels. Due to their large number of internal counterions they possess very large polarisabilities, and we can thus use external electrical ac fields to generate large dipolar contributions to the interparticle interaction potential. This leads to a number of new crystal phases, and we can trigger crystal-crystal phase transitions through the appropriate choice of the field strength. We then show that this approach can be extended to more complex particle shapes in an attempt to copy nature's well documented success in fabricating complex nanostructures such as virus shells via self assembly. European Research Council (ERC-339678-COMPASS).

  11. Transport theory in anisotropic media

    International Nuclear Information System (INIS)

    A theory of particle scattering in anisotropic media is developed. That is, a medium in which the microstructure causes the mean free paths of the particles to become dependent on their direction of motion with respect to some fixed axis. The equation which results is similar to the normal, one-speed Boltzmann transport equation but has cross-sections which are functions of direction. This equation is solved for arbitrary cross-sectional dependence on direction in plane geometry. Four distinct problems are considered: (1) the particle distribution arising from a plane source in an infinite medium, (2) the albedo problem and Milne problem for a half-space and the corresponding 'thick slab' transmission problem, (3) solution of the integral form of the Boltzmann equation for a special case of cross-sectional dependence which leads to results similar to the well-known rod model and (4) the energy spectrum of particles slowing down from a high energy source by elastic collisions. In each of these four problems the influence of the cross-section is seen to be significant in comparison with the conventional constant cross-section results, to which they revert in this limit. Some suggestions about physical applications of the results are made. (author)

  12. Anisotropic diffusion-limited aggregation.

    Science.gov (United States)

    Popescu, M N; Hentschel, H G E; Family, F

    2004-06-01

    Using stochastic conformal mappings, we study the effects of anisotropic perturbations on diffusion-limited aggregation (DLA) in two dimensions. The harmonic measure of the growth probability for DLA can be conformally mapped onto a constant measure on a unit circle. Here we map m preferred directions for growth to a distribution on the unit circle, which is a periodic function with m peaks in [-pi,pi) such that the angular width sigma of the peak defines the "strength" of anisotropy kappa= sigma(-1) along any of the m chosen directions. The two parameters (m,kappa) map out a parameter space of perturbations that allows a continuous transition from DLA (for small enough kappa ) to m needlelike fingers as kappa--> infinity. We show that at fixed m the effective fractal dimension of the clusters D(m,kappa) obtained from mass-radius scaling decreases with increasing kappa from D(DLA) approximately 1.71 to a value bounded from below by D(min) = 3 / 2. Scaling arguments suggest a specific form for the dependence of the fractal dimension D(m,kappa) on kappa for large kappa which compares favorably with numerical results. PMID:15244564

  13. Anisotropic pressure and hyperons in neutron stars

    CERN Document Server

    Sulaksono, A

    2014-01-01

    We study the effects of anisotropic pressure on properties of the neutron stars with hyperons inside its core within the framework of extended relativistic mean field. It is found that the main effects of anisotropic pressure on neutron star matter is to increase the stiffness of the equation of state, which compensates for the softening of the EOS due to the hyperons. The maximum mass and redshift predictions of anisotropic neutron star with hyperonic core are quite compatible with the result of recent observational constraints if we use the parameter of anisotropic pressure model $h \\le 0.8$[1] and $\\Lambda \\le -1.15$ [2]. The radius of the corresponding neutron star at $M$=1.4 $M_\\odot$ is more than 13 km, while the effect of anisotropic pressure on the minimum mass of neutron star is insignificant. Furthermore, due to the anisotropic pressure in the neutron star, the maximum mass limit of higher than 2.1 $M_\\odot$ cannot rule out the presence of hyperons in the neutron star core.

  14. Communication: Accurate higher-order van der Waals coefficients between molecules from a model dynamic multipole polarizability

    Energy Technology Data Exchange (ETDEWEB)

    Tao, Jianmin, E-mail: jianmin.tao@temple.edu [Department of Physics, Temple University, Philadelphia, Pennsylvania 19122 (United States); Rappe, Andrew M. [Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104-6323 (United States)

    2016-01-21

    Due to the absence of the long-range van der Waals (vdW) interaction, conventional density functional theory (DFT) often fails in the description of molecular complexes and solids. In recent years, considerable progress has been made in the development of the vdW correction. However, the vdW correction based on the leading-order coefficient C{sub 6} alone can only achieve limited accuracy, while accurate modeling of higher-order coefficients remains a formidable task, due to the strong non-additivity effect. Here, we apply a model dynamic multipole polarizability within a modified single-frequency approximation to calculate C{sub 8} and C{sub 10} between small molecules. We find that the higher-order vdW coefficients from this model can achieve remarkable accuracy, with mean absolute relative deviations of 5% for C{sub 8} and 7% for C{sub 10}. Inclusion of accurate higher-order contributions in the vdW correction will effectively enhance the predictive power of DFT in condensed matter physics and quantum chemistry.

  15. Communication: Accurate higher-order van der Waals coefficients between molecules from a model dynamic multipole polarizability

    International Nuclear Information System (INIS)

    Due to the absence of the long-range van der Waals (vdW) interaction, conventional density functional theory (DFT) often fails in the description of molecular complexes and solids. In recent years, considerable progress has been made in the development of the vdW correction. However, the vdW correction based on the leading-order coefficient C6 alone can only achieve limited accuracy, while accurate modeling of higher-order coefficients remains a formidable task, due to the strong non-additivity effect. Here, we apply a model dynamic multipole polarizability within a modified single-frequency approximation to calculate C8 and C10 between small molecules. We find that the higher-order vdW coefficients from this model can achieve remarkable accuracy, with mean absolute relative deviations of 5% for C8 and 7% for C10. Inclusion of accurate higher-order contributions in the vdW correction will effectively enhance the predictive power of DFT in condensed matter physics and quantum chemistry

  16. Strike a Balance: Optimization of Backbone Torsion Parameters of AMBER Polarizable Force Field for Simulations of Proteins and Peptides

    Science.gov (United States)

    WANG, ZHI-XIANG; ZHANG, WEI; WU, CHUN; LEI, HONGXING; CIEPLAK, PIOTR; DUAN, YONG

    2014-01-01

    Based on the AMBER polarizable model (ff02), we have reoptimized the parameters related to the main-chain (Φ, Ψ) torsion angles by fitting to the Boltzmann-weighted average quantum mechanical (QM) energies of the important regions (i.e., β, PII, αR, and αL regions). Following the naming convention of the AMBER force field series, this release will be called ff02pol.rl The force field has been assessed both by energetic comparison against the QM data and by the replica exchange molecular dynamics simulations of short alanine peptides in water. For Ace-Ala-Nme, the simulated populations in the β, PII and αR regions were approximately 30, 43, and 26%, respectively. For Ace-(Ala)7-Nme, the populations in these three regions were approximately 24, 49, and 26%. Both were in qualitative agreement with the NMR and CD experimental conclusions. In comparison with the previous force field, ff02pol.rl demonstrated good balance among these three important regions. The optimized torsion parameters, together with those in ff02, allow us to carry out simulations on proteins and peptides with the consideration of polarization. PMID:16526038

  17. Property-optimized Gaussian basis sets for molecular response calculations

    Science.gov (United States)

    Rappoport, Dmitrij; Furche, Filipp

    2010-10-01

    With recent advances in electronic structure methods, first-principles calculations of electronic response properties, such as linear and nonlinear polarizabilities, have become possible for molecules with more than 100 atoms. Basis set incompleteness is typically the main source of error in such calculations since traditional diffuse augmented basis sets are too costly to use or suffer from near linear dependence. To address this problem, we construct the first comprehensive set of property-optimized augmented basis sets for elements H-Rn except lanthanides. The new basis sets build on the Karlsruhe segmented contracted basis sets of split-valence to quadruple-zeta valence quality and add a small number of moderately diffuse basis functions. The exponents are determined variationally by maximization of atomic Hartree-Fock polarizabilities using analytical derivative methods. The performance of the resulting basis sets is assessed using a set of 313 molecular static Hartree-Fock polarizabilities. The mean absolute basis set errors are 3.6%, 1.1%, and 0.3% for property-optimized basis sets of split-valence, triple-zeta, and quadruple-zeta valence quality, respectively. Density functional and second-order Møller-Plesset polarizabilities show similar basis set convergence. We demonstrate the efficiency of our basis sets by computing static polarizabilities of icosahedral fullerenes up to C720 using hybrid density functional theory.

  18. Effects of electric polarizability of nuclei in low-energy nuclear collisions and the action radius of the polarization potential

    International Nuclear Information System (INIS)

    Recent works devoted to the investigation of the role of electric polarizability of nuclei in the elastic and nucleosynthesis reactions are critically and constructively reviewed to formulate some problems of the problems are outlined. 59 refs.; 2 tabs

  19. GROMOS polarizable charge-on-spring models for liquid urea: COS/U and COS/U2

    International Nuclear Information System (INIS)

    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

  20. 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...

  1. Analysis of the electronic dipole polarizability of ions in cubic oxides, fluorides, and sulfides of alkaline earth elements

    International Nuclear Information System (INIS)

    A new approach to calculating the electronic dipole polarizability of ions in crystals which is based on an analysis of the relationship between the electronic dipole polarizability of ion and its effective charge has been proposed. It is shown that applying this method to simple cubic oxides, fluorides, and sulfides of alkaline earth elements yields makes the calculation results consistent with the well-known data on the structure and type of bonds in these compounds.

  2. Development of multicomponent hybrid density functional theory with polarizable continuum model for the analysis of nuclear quantum effect and solvent effect on NMR chemical shift

    International Nuclear Information System (INIS)

    We have developed the multicomponent hybrid density functional theory [MC-(HF+DFT)] method with polarizable continuum model (PCM) for the analysis of molecular properties including both nuclear quantum effect and solvent effect. The chemical shifts and H/D isotope shifts of the picolinic acid N-oxide (PANO) molecule in chloroform and acetonitrile solvents are applied by B3LYP electron exchange-correlation functional for our MC-(HF+DFT) method with PCM (MC-B3LYP/PCM). Our MC-B3LYP/PCM results for PANO are in reasonable agreement with the corresponding experimental chemical shifts and isotope shifts. We further investigated the applicability of our method for acetylacetone in several solvents

  3. Magnetic polarizabilities of light mesons in SU(3 lattice gauge theory

    Directory of Open Access Journals (Sweden)

    E.V. Luschevskaya

    2015-09-01

    Full Text Available We investigate the ground state energies of neutral pseudoscalar and vector meson in SU(3 lattice gauge theory in the strong abelian magnetic field. The energy of ρ0 meson with zero spin projection sz=0 on the axis of the external magnetic field decreases, while the energies with non-zero spins sz=−1 and +1 increase with the field. The energy of π0 meson decreases as a function of the magnetic field. We calculate the magnetic polarizabilities of pseudoscalar and vector mesons for lattice volume 184. For ρ0 with spin |sz|=1 and π0 meson the polarizabilities in the continuum limit have been evaluated. We do not observe any evidence in favour of tachyonic mode existence.

  4. 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...... shift from vacuum to protein. This is the first computational study of a range of fluorescent proteins using a polarizable embedding potential....... optimization of the chromophores within a frozen protein environment is needed in order to reproduce the experimental trends. Explicit account of polarization in the force field is not needed to yield the correct trend between the different FPs, but is necessary for reproducing the experimentally observed red...

  5. 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...

  6. 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.

  7. Nucleon electric polarizability in soliton models and the role of the seagull terms

    OpenAIRE

    Scoccola, Norberto N.; Cohen, Thomas D.

    1995-01-01

    The full Hamiltonian of the soliton models contains no electric seagull terms. Here it is shown that if one restricts the fields to the collective subspace then electric seagull terms are induced in the effective Hamiltonian. These effective seagull contributions are consistent with gauge invariance. They also reproduce the leading nonanalytic behavior of a large $N_c$ chiral perturbation theory calculation of the electric polarizability.

  8. Calculations of Polarizabilities and their gradients for electron energy-loss spectroscopy

    Czech Academy of Sciences Publication Activity Database

    Paidarová, Ivana; Čurík, Roman; Sauer, S. P. A.

    2008-01-01

    Roč. 73, č. 11 (2008), s. 1509-1524. ISSN 0010-0765 R&D Projects: GA AV ČR IAA100400501; GA AV ČR KJB400400803; GA ČR GA202/08/0631 Institutional research plan: CEZ:AV0Z40400503 Keywords : hydrocarbons * electron energy-loss spectra * geometric derivatives of the electric dipole polarizability tensor Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 0.784, year: 2008

  9. Polarizability and Absorption of Small Conducting Particles in a Time-Varying Electromagnetic Field

    OpenAIRE

    Goodman, B.; R. A. Serota

    2000-01-01

    We study small conducting particles and thin films in an oscillating longitudinal electric field. We find the charge, current, and field distribution in the particle, the polarizability and the electric dipole absorption. We account for Thomas-Fermi screening by adding a Fick's diffusion term to Ohm's law. Alternatively, we describe a particle as a dielectric body with a non-local dielectric constant which is derived in a microscopic linear-response theory. We show that both approaches are eq...

  10. On Graphs of Isogenies of Principally Polarizable Abelian Surfaces and the Discrete Logarithm Problem

    OpenAIRE

    Jetchev, Dimitar; Wesolowski, Benjamin

    2015-01-01

    We construct certain isogeny graphs of principally polarized ordinary abelian surfaces over finite fields and prove (under the Generalized Riemann Hypothesis) rapid mixing properties for these graphs. We use these graphs, together with a recent algorithm of Dudeanu, Jetchev and Robert for computing explicit isogenies in genus 2, to prove ran- dom self-reducibility of the discrete logarithm problem within the subclass of principally polarizable ordinary abelian surfaces with maximal endomorphi...

  11. Polarizable Atomic Multipole X-Ray Refinement: Hydration Geometry and Application to Macromolecules

    OpenAIRE

    Fenn, Timothy D.; Schnieders, Michael J; Brunger, Axel T.; Pande, Vijay S.

    2010-01-01

    We recently developed a polarizable atomic multipole refinement method assisted by the AMOEBA force field for macromolecular crystallography. Compared to standard refinement procedures, the method uses a more rigorous treatment of x-ray scattering and electrostatics that can significantly improve the resultant information contained in an atomic model. We applied this method to high-resolution lysozyme and trypsin data sets, and validated its utility for precisely describing biomolecular elect...

  12. General static polarizability in spherical neutral metal clusters and fullerenes within Thomas-Fermi theory

    CERN Document Server

    Palade, D I

    2014-01-01

    We study the static linear response in spherical Thomas-Fermi systems deriving a simple diferen- tial equation for general multipolar moments and associated polarizabilities. We test the equation on sodium clusters between 20 and 100 atoms and on fullerenes between C60 and C240 and propose it for general Thomas-Fermi systems. Our simple method provides results which deviates from experimental data with less then 15%.

  13. 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...

  14. Radiation of a neutral polarizable particle moving uniformly through a thermal radiation field

    OpenAIRE

    Dedkov, G. V.; Kyasov, A. A.

    2013-01-01

    We discuss the properties of thermal electromagnetic radiation produced by a neutral polarizable nanoparticle moving with an arbitrary relativistic velocity in a heated vacuum background with a fixed temperature. We show that the particle in its own rest frame acquires the radiation temperature of vacuum, multiplied by a velocity-dependent factor, and then emits thermal photons predominantly in the forward direction. The intensity of radiation proves to be much higher than for the particle at...

  15. A uniformly moving polarizable particle in a thermal radiation field with arbitrary spin direction

    OpenAIRE

    Kyasov, A. A.; Dedkov, G. V.

    2014-01-01

    We have generalized our recent results (Arm. J. Phys., 2014) relating to the dynamics, heating and radiation of a small rotating polarizable particle moving in a thermal radiation field in the case of arbitrary spin orientation. General expressions for the tangential force, heating rate and intensity of thermal and nonthermal radiation are given. It is shown that the intensity of nonthermal radiation does not depend on the linear velocity and spin direction of the particle.

  16. Effects of vacuum polarization and proton polarizability in the Lamb shift of muonic hydrogen

    International Nuclear Information System (INIS)

    Hadronic vacuum polarization contribution and corrections due to electronic vacuum polarization and proton polarizability in the Lamb shift of muonic hydrogen with the account of modern experimental data on the cross section e+e- annihilation into hadrons and structure functions of deep inelastic ep-scattering are calculated. The numerical value of total contribution to the (2P-2S) shift in muonic hydrogen is equal to 10.95 μeV

  17. Edge-state effects on the magneto-polarizability of nanographite layers

    OpenAIRE

    Pleutin, S.; Ovchinnikov, A. A.

    2001-01-01

    The possibility for carbon materials such as activated carbon fibers or graphite ribbons, to support edge-states could change drastically their magnetic properties. The purpose of this work is to propose a novel way to identify the existence of those states by considering the behaviour of the static electric polarizability under a perpendicular magnetic field. The edge-sates are shown to induce a quadratic dependence on magnetic field detectable experimentally nowaday.

  18. Measurement of the pi^+ meson polarizabilities via the gamma p->gamma pi^+ n reaction

    CERN Document Server

    Ahrens, J; Annand, J R M; Arends, H J; Beck, R; Caselotti, G; Cherepnya, S N; Drechsel, D; Filkov, L V; Föhl, K; Giller, I; Grabmayr, P; Hehl, T; Hornidge, D; Kashevarov, V L; Kotulla, M; Krambrich, D; Krusche, B; Lang, M; MacGeorge, J C; MacGregor, I J D; Metag, V; Moinester, M A; Novotny, R; Pfeiffer, M; Rost, M; Schadmand, S; Scherer, S; Thomas, A; Unkmeir, C; Walcher, T; Walcher, Th.

    2004-01-01

    An experiment on the radiative pi^+ meson photoproduction from the proton (gamma p->gamma pi^+ n) was carried out at the Mainz Microtron MAMI for the photon energy range 500-817 MeV and the photon scattering angle in the c.m.s. of the process gamma pi->gamma pi from 140 to 180 degrees. The pi^+ meson polarizabilities have been determined from a comparison of the data with the predictions of two different theoretical models, the first one being based on an effective pole model with pseudoscalar coupling while the second one is based on diagrams describing both resonant and nonresonant contributions. The validity of the models has been verified by comparing the predictions with the present experimental data in the kinematic region where the pion polarizability contribution is negligible (s_1<5mu^2) and where the difference between the predictions of the two models does not exceed 3%. In the region, where the pion polarizability contribution is substantial (5

  19. Communication: Polarizable polymer chain under external electric field in a dilute polymer solution

    International Nuclear Information System (INIS)

    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

  20. Electric quadrupole polarizabilities of nuclear magnetic shielding in some small molecules

    Science.gov (United States)

    Ferraro, M. B.; Caputo, M. C.; Pagola, G. I.; Lazzeretti, P.

    2008-01-01

    Computational procedures, based on (i) the Ramsey common origin approach and (ii) the continuous transformation of the origin of the quantum mechanical current density-diamagnetic zero (CTOCD-DZ), were applied at the Hartree-Fock level to determine electric quadrupole polarizabilities of nuclear magnetic shielding for molecules in the presence of a nonuniform electric field with a uniform gradient. The quadrupole polarizabilities depend on the origin of the coordinate system, but values of the magnetic field induced at a reference nucleus, determined via the CTOCD-DZ approach, are origin independent for any calculations relying on the algebraic approximation, irrespective of size and quality of the (gaugeless) basis set employed. On the other hand, theoretical estimates of the induced magnetic field obtained by single-origin methods are translationally invariant only in the limit of complete basis sets. Calculations of electric quadrupole polarizabilities of nuclear magnetic shielding are reported for H2, HF, H2O, NH3, and CH4 molecules.