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...
Anisotropic Polarizability of Ultracold Polar $^{40}$K$^{87}$Rb Molecules
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.
Molecular anisotropic magnetoresistance
Otte, Fabian; Heinze, Stefan; Mokrousov, Yuriy
2015-12-01
Using density functional theory calculations, we demonstrate that the effect of anisotropic magnetoresistance (AMR) can be enhanced by orders of magnitude with respect to conventional bulk ferromagnets in junctions containing molecules sandwiched between ferromagnetic leads. We study ballistic transport in metal-benzene complexes contacted by 3 d transition-metal wires. We show that a gigantic AMR can arise from spin-orbit coupling effects in the leads, drastically enhanced by orbital-symmetry filtering properties of the molecules. We further discuss how this molecular anisotropic magnetoresistance (MAMR) can be tuned by the proper choice of materials and their electronic properties.
DISSYMMETRY MODEL OF MOLECULAR POLARIZABILITY AND OPTICAL ACTIVITY
Institute of Scientific and Technical Information of China (English)
周志华; 汤杰
1991-01-01
Dissymmetry model of molecular polarizability divided into some layers within a sphere,some rules and sequence according to the magnitude of polarizability replaced by bond refraction for many groups have been suggested.The relationship between the dissymmetry of molecular polarizability arrounding the dissymmetric carbon atom and the direction of optical activity has been discussed .The accuracy is above 95 persent to use our model and rules to determine over 6000 compounds of optical activity.
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...
Static polarizability of molecular materials: environmental and vibrational contributions
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.
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.
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.
Molecular anisotropic magnetoresistance
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...
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.
Natarajan, Upendra; Sulatha, M. S.
2005-03-01
We present calculations of polarizability tensors, optical anisotropy of organic molecules, repeating units and polymer chains of several bisphenyls, bisphenol carbonates and polycarbonates with a variety of chemical substitutions.^1,2 Theoretical calculations of polarizabilities and optical birefringence of several newer structures having specific side-group substitutions which render low birefringence, not previously reported, is also shown here. Our method combines VOSRIS scheme^3, molecular geometry and conformations from force-field simulations and accurate anisotropic polarizability tensors. Aliphatic, aliphatic aromatic and cycloaliphatic substitutions reduce optical anisotropy in relation to bisphenol A polycarbonate. Calculated /x of these structurally modified polycarbonates^2 follows linear behavior with respect to experimentally observed melt stress-optical coefficient (Cm). *J. Phys. Chem. A, 107, 97 (2003) *Macromolecules, 36, 2944 (2003) *P.J. Flory, Statistical Mechanics of Chain Molecules, Wiley Interscience, New York (1969)
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.
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
A Finite Field Method for Calculating Molecular Polarizability Tensors for Arbitrary Multipole Rank
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...
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...
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.
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.
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.
Excited States in Solution through Polarizable Embedding
DEFF Research Database (Denmark)
Olsen, Jógvan Magnus; Aidas, Kestutis; Kongsted, Jacob
2010-01-01
mechanical calculation. The polarizable embedding potential is described by an atomistic representation including terms up to localized octupoles and anisotropic polarizabilities. It is generally applicable to any quantum chemical description but is here implemented for the case of Kohn−Sham density......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...... functional theory which we denote the PE-DFT method. It has been implemented in combination with time-dependent quantum mechanical linear and nonlinear response techniques, thus allowing for assessment of electronic excitation processes and dynamic ground- and excited-state molecular properties using...
Excited states in large molecular systems through polarizable embedding.
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
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
A finite field method for calculating molecular polarizability tensors for arbitrary multipole rank.
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
Choosing a density functional for static molecular polarizabilities
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.
Leading order relativistic corrections to the dipole polarizability of the hydrogen molecular ions
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.
What is the effective molecular polarizability of water in condensed phases?
Ge, Xiaochuan; Lu, Deyu
Electronic polarization plays a crucial role in determining the structural and dynamical properties of water with different boundary conditions. Although it is well known that the molecular polarization in condensed phases behaves substantially differently from that in the vacuum due to the intermolecular interaction, these environmental effects have not been fully understood from first principles methods. As a result, how to rigorously define and calculate the effective molecular polarizability of a water molecule in different chemical environments remains an open question. The answer to this question not only improves our fundamental understanding of water, but also has immediate practical impact on computational modeling of water, e.g, through an accurate polarizable force field model. A main challenge to this puzzle arises from the intrinsic non-local nature of the electronic susceptibility.Recently we developed an ab initio local dielectric response theory [arxiv 1508.03563] that partitions dielectric response in real space based on a Wannier representation. In this work we apply this method to compute the effective molecular polarizability of water in the condensed phase, and discuss how the effective molecular polarizability evolves from gas phase to the condensed phase. This research used resources of the Center for Functional Nanomaterials, which is a U.S. DOE Office of Science Facility, at Brookhaven National Laboratory under Contract No. DE-SC0012704.
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.
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.
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.
Assessing Polarizability Models for the Simulation of Low-Frequency Raman Spectra of Benzene.
Bender, John S; Coasne, Benoit; Fourkas, John T
2015-07-23
Optical Kerr effect (OKE) spectroscopy is a widely used technique for probing the low-frequency, Raman-active dynamics of liquids. Although molecular simulations are an attractive tool for assigning liquid degrees of freedom to OKE spectra, the accurate modeling of the OKE and the motions that contribute to it relies on the use of a realistic and computationally tractable molecular polarizability model. Here we explore how the OKE spectrum of liquid benzene, and the underlying dynamics that determines its shape, are affected by the polarizability model employed. We test a molecular polarizability model that uses a point anisotropic molecular polarizability and three other models that distribute the polarizability over the molecule. The simplest and most computationally efficient distributed polarizability model tested is found to be sufficient for the accurate simulation of the many-body polarizability dynamics of this liquid. We further find that the atomic-to-molecular polarizability transformation approximation [Hu et al. J. Phys. Chem. B 2008, 112, 7837-7849], used in conjunction with this distributed polarizability model, yields OKE spectra whose shapes differ negligibly from those calculated without this approximation, providing a substantial increase in computational efficiency.
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.
A polarizable QM/MM approach to the molecular dynamics of amide groups solvated in water
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.
A polarizable QM/MM approach to the molecular dynamics of amide groups solvated in water.
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
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.
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.
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
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 acetophenone...
Polarizable molecular interactions in condensed phase and their equivalent nonpolarizable models
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...
Long-Range Embedding of Molecular Ions and Excitations in a Polarizable Molecular Environment.
Poelking, Carl; Andrienko, Denis
2016-09-13
We present a method for evaluating electrostatic and polarization energies of a localized charge, charge transfer state, or exciton embedded in a neutral molecular environment. The approach extends the Ewald summation technique to polarization effects, rigorously accounts for the long-range nature of the charge-quadrupole interactions, and addresses aperiodic embedding of the charged molecular cluster and its polarization cloud in a periodic environment. We illustrate the method by evaluating the density of states and ionization energies in thin films and heterostructures of organic semiconductors. By accounting for long-range mesoscale fields, we obtain the ionization energies in both crystalline and mesoscopically amorphous systems with high accuracy. PMID:27463038
Long-Range Embedding of Molecular Ions and Excitations in a Polarizable Molecular Environment.
Poelking, Carl; Andrienko, Denis
2016-09-13
We present a method for evaluating electrostatic and polarization energies of a localized charge, charge transfer state, or exciton embedded in a neutral molecular environment. The approach extends the Ewald summation technique to polarization effects, rigorously accounts for the long-range nature of the charge-quadrupole interactions, and addresses aperiodic embedding of the charged molecular cluster and its polarization cloud in a periodic environment. We illustrate the method by evaluating the density of states and ionization energies in thin films and heterostructures of organic semiconductors. By accounting for long-range mesoscale fields, we obtain the ionization energies in both crystalline and mesoscopically amorphous systems with high accuracy.
Antila, Hanne S; Salonen, Emppu
2013-01-01
This chapter provides an overview of the most common methods for including an explicit description of electronic polarization in molecular mechanics force fields: the induced point dipole, shell, and fluctuating charge models. The importance of including polarization effects in biomolecular simulations is discussed, and some of the most important achievements in the development of polarizable biomolecular force fields to date are highlighted.
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...
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
Anisotropic Effects on Magnetoelastic Transition in Magnetic Molecular Rings
Institute of Scientific and Technical Information of China (English)
LI Peng-Fei; CHEN Yu-Guang; CHEN Hong
2006-01-01
@@ We numerically study the anisotropic effects on the magnetoelastic transition in an S = 1/2 XXZ model with a finite lattice number. It is found that the order of the magnetoelastic transition is strongly affected by the anisotropy parameter A and there may exist a critical λc dividing the first-order transition and the continuous transition.
Extracting Electric Polarizabilities from Lattice QCD
Energy Technology Data Exchange (ETDEWEB)
Will Detmold, William Detmold, Brian Tiburzi, Andre Walker-Loud
2009-05-01
Charged and neutral, pion and kaon electric polarizabilities are extracted from lattice QCD using an ensemble of anisotropic gauge configurations with dynamical clover fermions. We utilize classical background fields to access the polarizabilities from two-point correlation functions. Uniform background fields are achieved by quantizing the electric field strength with the proper treatment of boundary flux. These external fields, however, are implemented only in the valence quark sector. A novel method to extract charge particle polarizabilities is successfully demonstrated for the first time.
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...
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.
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.
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
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
Moore, C. E.; Cardelino, B. H.; Frazier, D. O.; Niles, J.; Wang, X.-Q.
1998-01-01
The static third-order polarizabilities (gamma) of C60, C70, five isomers of C78 and two isomers of C84 were analyzed in terms of three properties, from a geometric point of view: symmetry, aromaticity and size. The polarizability values were based on the finite field approximation using a semiempirical Hamiltonian (AM1) and applied to molecular structures obtained from density functional theory calculations. Symmetry was characterized by the molecular group order. The selection of 6-member rings as aromatic was determined from an analysis of bond lengths. Maximum interatomic distance and surface area were the parameters considered with respect to size. Based on triple linear regression analysis, it was found that the static linear polarizability (alpha) and gamma in these molecules respond differently to geometrical properties: alpha depends almost exclusively on surface area while gamma is affected by a combination of number of aromatic rings, length and group order, in decreasing importance. In the case of alpha, valence electron contributions provide the same information as all-electron estimates. For gamma, the best correlation coefficients are obtained when all-electron estimates are used and when the dependent parameter is ln(gamma) instead of gamma.
2D-Raman-THz spectroscopy: A sensitive test of polarizable water models
Energy Technology Data Exchange (ETDEWEB)
Hamm, Peter, E-mail: peter.hamm@chem.uzh.ch [Department of Chemistry, University of Zurich, Winterthurerstr. 190, CH-8057 Zürich (Switzerland)
2014-11-14
In a recent paper, the experimental 2D-Raman-THz response of liquid water at ambient conditions has been presented [J. Savolainen, S. Ahmed, and P. Hamm, Proc. Natl. Acad. Sci. U. S. A. 110, 20402 (2013)]. Here, all-atom molecular dynamics simulations are performed with the goal to reproduce the experimental results. To that end, the molecular response functions are calculated in a first step, and are then convoluted with the laser pulses in order to enable a direct comparison with the experimental results. The molecular dynamics simulation are performed with several different water models: TIP4P/2005, SWM4-NDP, and TL4P. As polarizability is essential to describe the 2D-Raman-THz response, the TIP4P/2005 water molecules are amended with either an isotropic or a anisotropic polarizability a posteriori after the molecular dynamics simulation. In contrast, SWM4-NDP and TL4P are intrinsically polarizable, and hence the 2D-Raman-THz response can be calculated in a self-consistent way, using the same force field as during the molecular dynamics simulation. It is found that the 2D-Raman-THz response depends extremely sensitively on details of the water model, and in particular on details of the description of polarizability. Despite the limited time resolution of the experiment, it could easily distinguish between various water models. Albeit not perfect, the overall best agreement with the experimental data is obtained for the TL4P water model.
Martelli, Fausto; Jeanvoine, Yannick; Vercouter, Thomas; Beuchat, César; Vuilleumier, Rodolphe; Spezia, Riccardo
2014-02-28
In this work we have studied the structure and dynamics of complexes formed by three and four carbonates and a central lanthanoid(III) ion in liquid water by means of polarizable molecular dynamics simulations. With this aim we have developed a force field employing an extrapolation procedure that was previously developed for lanthanoid(III) aqua ions and then we have validated it against DFT-based data. In this way we were able to shed light on properties of the whole series, finding some similarities and differences across the series, and to help in interpreting experiments on those systems. We found that the bi-dentate tri-carbonate complexes are the most stable for all the atoms, but a variation of the number of water molecules in the first ion shell, and the associated exchange dynamics, is observed from lighter to heavier elements. On the other hand, for four-carbonate systems only one water molecule is observed in the first shell, with 10-20% probability, for La(III) and Ce(III), while for the rest of the series it seems impossible for a water molecule to enter the first ion shell in the presence of such an excess of carbonate ligands. Finally, the good performance of our extrapolation procedure, based on ionic radii, makes us confident in extending such approaches to study the structure and dynamics of other systems in solution containing Ln(III) and An(III) ions. This parametrization method results particularly useful since it does not need expensive quantum chemistry calculations for all the atoms in the series.
Institute of Scientific and Technical Information of China (English)
无
2001-01-01
The formulations of the finite-field approach to calculate the linear and non-linear optical coefficients mi, aij, bijk and gijkl of a molecular system with different symmetries have been deduced and summarized. The possible choices of the energy sets of the 48 frequent point groups have been optimized and categorized into 11 classes. With the restriction of symmetry operators, a minimum of 9, no more than 21 energy points have to be calculated in order to determine the coefficients, except in the case of the first class to which C1 point group belongs and in which the 34 non-relative energy points selected in our uniform and general scheme are all needed. The symmetric operators that cause some of the tensor components to vanish have been demonstrated as well.
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
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.
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.
Static dipole polarizabilities of Scn (n≤15) clusters
Institute of Scientific and Technical Information of China (English)
Li Xi-Bo; Wang Hong-Yan; Luo Jiang-Shan; Guo Yun-Dong; Wu Wei-Dong; Tang Yong-Jian
2009-01-01
The static dipole polarizabilities of scandium clusters with up to 15 atoms are determined by using the numerically finite field method in the framework of density functional theory. The electronic effects on the polarizabilities are investigated for the scandium clusters.We examine a large highest occupied molecular orbital-the lowest occupied molecular orbital (HOMO-LUMO) gap of a scandium cluster usually corresponds to a large dipole moment.The static polarizability per atom decreases slowly and exhibits local minimum with increasing cluster size.The polarizability anisotropy and the ratio of mean static polarizability to the HOMO-LUMO gap can also reflect the cluster stability.The polarizability of the scandium cluster is partially related to the HOMO-LUMO gap and is also dependent on geometrical characteristics.A strong correlation between the polarizability and ionization energy is observed.
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
Molecular Location Sensing Approach by Anisotropic Magnetism of an Endohedral Metallofullerene.
Takano, Yuta; Tashita, Ryo; Suzuki, Mitsuaki; Nagase, Shigeru; Imahori, Hiroshi; Akasaka, Takeshi
2016-06-29
Location recognition at the molecular scale provides valuable information about the nature of functional molecular materials. This study presents a novel location sensing approach based on an endohedral metallofullerene, Ce@C82, using its anisotropic magnetic properties, which lead to temperature-dependent paramagnetic shifts in (1)H NMR spectra. Five site-isomers of Ce@C82CH2-3,5-C6H3Me2 were synthesized to demonstrate the spatial sensing ability of Ce@C82. Single-crystal structures, absorption spectra, and density functional theory calculations were used to select the plausible addition positions in the radical coupling reaction, which preferentially happens on the carbon atoms with high electron density of the singly occupied molecular orbital (SOMO) and positive charge. Temperature-dependent NMR measurements demonstrated unique paramagnetic shifts of the (1)H peaks, which were derived from the anisotropic magnetism of the f-electron in the Ce atom of the isomers. It was found that the magnetic anisotropy axes can be easily predicted by theoretical calculations using the Gaussian 09 package. Further analysis revealed that the temperature-dependent trend in the shifts is clearly predictable from the distance and relative position of the proton from the Ce atom. Hence, the Ce-encapsulated metallofullerene Ce@C82 can provide spatial location information about nearby atoms through the temperature-dependent paramagnetic shifts of its NMR signals. It can act as a molecular probe for location sensing by utilizing the anisotropic magnetism of the encapsulated Ce atom. The potentially low toxicity and stability of the endohedral fullerene would make Ce@C82 suitable for applications in biology and material science.
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
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.
Rotation and Anisotropic Molecular Orbital Effect in a Single H2TPP Molecule Transistor
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.
Inhibited, Explosive and Anisotropic Relaxation in a Gas of Molecular Super-Rotors
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...
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.
Energy Technology Data Exchange (ETDEWEB)
Simonário, P.S., E-mail: simonario@gmail.com [Departamento de Física, Universidade Estadual de Maringá, Avenida Colombo, 5790, 87020-900 Maringá, Paraná (Brazil); Freire, F.C.M.; Evangelista, L.R. [Departamento de Física, Universidade Estadual de Maringá, Avenida Colombo, 5790, 87020-900 Maringá, Paraná (Brazil); Teixeira-Souza, R.T. [Universidade Tecnológica Federal do Paraná – Câmpus Apucarana, Rua Marcílio Dias, 635, 86812-460 Apucarana, Paraná (Brazil)
2014-01-17
The bulk and the surface-like elastic constants of a nematic liquid crystal are calculated for an ensemble of particles interacting via anisotropic dispersion forces using the pseudo-molecular method. The geometrical anisotropy of the molecules is also taken into account in the calculations by choosing a molecular volume of ellipsoidal shape. Analytical expressions for the elastic constants are obtained as a function of the eccentricity in the molecular volume shape. The method allows one to explore the dependence on the molecular orientation with respect to the intermolecular vector by analyzing the magnitude and the behaviour of macroscopic elastic parameters defining the nematic phase.
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...
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.
Taylor, Peter R.; Lee, Timothy J.; Rice, Julia E.; Almlof, Jan
1989-01-01
The static dipole polarizability, second hyperpolarizability, quadrupole polarizability and dipole-dipole-quadrupole hyperpolarizability for the Ne atom are computed, using large Gaussian basis sets and coupled cluster wavefunctions. Correlation effects are substantial, ranging from 15 percent for the dipole polarizability to 40 percent for the second hyperpolarizability. It is confirmed by explicit calculation earlier hypotheses that g-type and higher angular momentum functions and core correlation effects make almost no contribution to these properties in Ne. Triple excitations, on the other hand, are very important, accounting for as much as 25 percent of the correlation contribution to the second hyperpolarizability. The best estimate of the second hyperpolarizability is 119 + or - 4 au, in good agreement with the recent calculations of Maroulis and Thakkar (1989) and the latest experimental result of Shelton (1989).
Rajasekaran, G.; Parashar, Avinash
2016-09-01
The mechanical properties of graphene sheet can be tailored with the help of topological defects. In this research article, the effects of Stone-Thrower-Wales (STW) defects on the mechanical properties of graphene sheet was investigated with the help of molecular dynamics based simulations. Authors has made an attempt to analyse the stress field developed in and around the vicinity of defect due to bond reorientation and further systematic evaluation has been carried out to study the effect of these stress fields against the applied axial compressive load. The results obtained with the pristine graphene were made to compare with the available open literature and the results were reported to be in good agreement with theoretical and experimental data. It was predicted that graphene with STW defect cannot able to bear compressive strength in zigzag direction, whereas on the other hand it was predicted that graphene sheet containing STW defect can bear higher compressive load in armchair direction, which shows an anisotropic response of STW defects in graphene. From the obtained results it can be observed that orientation of STW defects and the loading direction plays an important role to alter the strength of graphene under axial compression.
Polarizable vacuum analysis of the gravitational metric tensor
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.
Magnetic polarizability of pion
Luschevskaya, E. V.; Solovjeva, O. E.; Teryaev, O. V.
2016-10-01
We explore the energy dependence of π mesons off the background Abelian magnetic field on the base of quenched SU(3) lattice gauge theory and calculate the magnetic dipole polarizability of charged and neutral pions for various lattice volumes and lattice spacings. The contribution of the magnetic hyperpolarizability to the neutral pion energy has been also found.
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.
Determining polarizability tensors for an arbitrary small electromagnetic scatterer
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...
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.
Pion Polarizabilities at CERN COMPASS
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...
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.)
Pion (kaon) and sigma polarizabilities
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.
Pion (Kaon) and Sigma polarizabilities
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$\\...
Pion Polarizabilities at CERN COMPASS
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...
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.
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.
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
Atomic Radii in Molecules for Use in a Polarizable Force Field
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
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
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.
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
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
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
Pion polarizabilities: Theory vs Experiment
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 $(\\alpha-\\beta)_{\\pi^\\pm} = (4.0 \\pm 1.2_{\\rm stat} \\pm 1.4_{\\rm syst}) \\times 10^{-4}\\,{\\rm fm}^3$.
Atomic CP-violating polarizability
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 ...
A memory diffusion model for molecular anisotropic diffusion in siliceous β-zeolite.
Ji, Xiangfei; An, Zhuanzhuan; Yang, Xiaofeng
2016-01-01
A memory diffusion model of molecules on β-zeolite is proposed. In the model, molecular diffusion in β-zeolites is treated as jumping from one adsorption site to its neighbors and the jumping probability is a compound probability which includes that provided by the transitional state theory as well as that derived from the information about which direction the target molecule comes from. The proposed approach reveals that the diffusivities along two crystal axes on β-zeolite are correlated. The model is tested by molecular dynamics simulations on diffusion of benzene and other simple molecules in β-zeolites. The results show that the molecules with larger diameters fit the prediction much better and that the "memory effects" are important in all cases.
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)
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
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.
Polarizable Embedding Density Matrix Renormalization Group.
Hedegård, Erik D; Reiher, Markus
2016-09-13
The polarizable embedding (PE) approach is a flexible embedding model where a preselected 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 in complex molecular environments. We investigate various embedding potentials for the well-studied first excited state of water with active spaces that correspond to a full configuration-interaction treatment. Moreover, we study the environment effect on the first excited state of a retinylidene Schiff base within a channelrhodopsin protein. For this system, we also investigate the effect of dynamical correlation included through short-range density functional theory. PMID:27537835
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.
Pion and Kaon Polarizabilities at CERN COMPASS
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...
Pion electric polarizability from lattice QCD
Energy Technology Data Exchange (ETDEWEB)
Alexandru, Andrei; Lujan, Michael; Freeman, Walter; Lee, Frank [The George Washington University, 725 21st St. NW, Washington DC, 20052 (United States)
2016-01-22
Electromagnetic polarizabilities are important parameters for understanding the interaction between photons and hadrons. For pions these quantities are poorly constrained experimentally since they can only be measured indirectly. New experiments at CERN and Jefferson Lab are planned that will measure the polarizabilities more precisely. Lattice QCD can be used to compute these quantities directly in terms of quark and gluons degrees of freedom, using the background field method. We present results for the electric polarizability for two different quark masses, light enough to connect to chiral perturbation theory. These are currently the lightest quark masses used in polarizability studies.
Polarizabilities of nonreciprocal bianisotropic particles
Mirmoosa, M S; Asadchy, V S; Simovski, C R; Tretyakov, S A
2014-01-01
For two electrically small nonreciprocal scatterers an analytical electromagnetic model of polarizabilities is developed. Both particles are bianisotropic: the so-called Tellegen-omega particle and moving-chiral particle. Analytical results are compared to the full-wave numerical simulations. Both models satisfy to main physical restrictions and leave no doubts in the possibility to realize these particles experimentally. This paper is a necessary step towards applications of nonreciprocal bianisotropic particles such as perfect electromagnetic isolators, twist polarizers, thin-sheet phase shifters, and other devices.
Understanding the Magnetic Polarizability Tensor
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...
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
Atomic CP-violating polarizability
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...
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.
Simulation of an anion in water: effect of ion polarizability
Karim, Omar A.
1991-10-01
A polarizable-polar water model is used to study the structure of wate near a chloride ion. A semi-classical description of ion polarizability is included. Significant changes in the solute-solvent distribution functions are observed. When compared with a simulation without ion polarizability, it is found that the hydration number is further decreased when ion polarizability is present.
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.
Electromagnetic Polarizabilities: Lattice QCD in Background Fields
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...
Electric dipole polarizability from first principles calculations
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.
Rare Pionium Decays and Pion Polarizability
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 ...
Pion and Kaon Polarizabilities at CERN COMPASS
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...
A Polarizable and Transferable PHAST N2 Potential for Use in Materials Simulation.
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
Anisotropic universe with anisotropic sources
Energy Technology Data Exchange (ETDEWEB)
Aluri, Pavan K.; Panda, Sukanta; Sharma, Manabendra; Thakur, Snigdha, E-mail: aluri@iucaa.ernet.in, E-mail: sukanta@iiserb.ac.in, E-mail: manabendra@iiserb.ac.in, E-mail: snigdha@iiserb.ac.in [Department of Physics, IISER Bhopal, Bhopal - 462023 (India)
2013-12-01
We analyze the state space of a Bianchi-I universe with anisotropic sources. Here we consider an extended state space which includes null geodesics in this background. The evolution equations for all the state observables are derived. Dynamical systems approach is used to study the evolution of these equations. The asymptotic stable fixed points for all the evolution equations are found. We also check our analytic results with numerical analysis of these dynamical equations. The evolution of the state observables are studied both in cosmic time and using a dimensionless time variable. Then we repeat the same analysis with a more realistic scenario, adding the isotropic (dust like dark) matter and a cosmological constant (dark energy) to our anisotropic sources, to study their co-evolution. The universe now approaches a de Sitter space asymptotically dominated by the cosmological constant. The cosmic microwave background anisotropy maps due to shear are also generated in this scenario, assuming that the universe contains anisotropic matter along with the usual (dark) matter and vacuum (dark) energy since decoupling. We find that they contribute dominantly to the CMB quadrupole. We also constrain the current level of anisotropy and also search for any cosmic preferred axis present in the data. We use the Union 2 Supernovae data to this extent. An anisotropy axis close to the mirror symmetry axis seen in the cosmic microwave background data from Planck probe is found.
Material Induced Anisotropic Damage
Niazi, M.S.; Wisselink, H.H.; Meinders, V.T.; Boogaard, van den A.H.; Hora, P.
2012-01-01
The anisotropy in damage can be driven by two different phenomena; anisotropic defor-mation state named Load Induced Anisotropic Damage (LIAD) and anisotropic (shape and/or distribution) second phase particles named Material Induced Anisotropic Damage (MIAD). Most anisotropic damage models are based
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)
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
Shining Light on Polarizable Dark Particles
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...
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...
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.
Polarizable protein model for Dissipative Particle Dynamics
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.
Measurement of the Pion Polarizability at COMPASS
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.
Measurement of the pion polarizabilities at COMPASS
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...
Polarizable water model for Dissipative Particle Dynamics
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.
Parity and time reversal violating nuclear polarizability
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...
Pion and Kaon Polarizabilities and Radiative Transitions
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, ...
Energy Technology Data Exchange (ETDEWEB)
Lotsari, A.; Kehagias, Th.; Katsikini, M.; Arvanitidis, J.; Ves, S.; Komninou, Ph.; Dimitrakopulos, G. P., E-mail: gdim@auth.gr [Physics Department, Aristotle University of Thessaloniki, 54124 Thessaloniki (Greece); Tsiakatouras, G.; Tsagaraki, K.; Georgakilas, A. [Department of Physics, Microelectronics Research Group, University of Crete, P.O. Box 2208, GR 71003, Greece and IESL, FORTH, P.O. Box 1385, GR71110 Heraklion (Greece); Christofilos, D. [Physics Division, School of Technology, Aristotle University of Thessaloniki, GR54124 Thessaloniki (Greece)
2014-06-07
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{sup ¯}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 I{sub 1} 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.
The virial theorem for the Polarizable Continuum Model.
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
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.
The virial theorem for the Polarizable Continuum Model.
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.
Retardation in the atomic pair polarizability
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
Towards a microscopic understanding of nucleon polarizabilities
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.
Electronic Energy Transfer in Polarizable Heterogeneous Environments
DEFF Research Database (Denmark)
Svendsen, Casper Steinmann; Kongsted, Jacob
2015-01-01
model has been suggested (C. Curutchet, A. Muñoz-Losa, S. Monti, J. Kongsted, G. D. Scholes, and B. Mennucci, J. Chem. Theory Comput., 2009 5 (7), 1838-1848). In this work, we further develop this computational model by extending it with an ab initio derived polarizable force field including higher...
Towards a Microscopic Understanding of Nucleon Polarizabilities
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.
Statistical field theory description of inhomogeneous polarizable soft matter
Martin, Jonathan M.; Li, Wei; Delaney, Kris T.; Fredrickson, Glenn H.
2016-10-01
We present a new molecularly informed statistical field theory model of inhomogeneous polarizable soft matter. The model is based on fluid elements, referred to as beads, that can carry a net monopole of charge at their center of mass and a fixed or induced dipole through a Drude-type distributed charge approach. The beads are thus polarizable and naturally manifest attractive van der Waals interactions. Beyond electrostatic interactions, beads can be given soft repulsions to sustain fluid phases at arbitrary densities. Beads of different types can be mixed or linked into polymers with arbitrary chain models and sequences of charged and uncharged beads. By such an approach, it is possible to construct models suitable for describing a vast range of soft-matter systems including electrolyte and polyelectrolyte solutions, ionic liquids, polymerized ionic liquids, polymer blends, ionomers, and block copolymers, among others. These bead models can be constructed in virtually any ensemble and converted to complex-valued statistical field theories by Hubbard-Stratonovich transforms. One of the fields entering the resulting theories is a fluctuating electrostatic potential; other fields are necessary to decouple non-electrostatic interactions. We elucidate the structure of these field theories, their consistency with macroscopic electrostatic theory in the absence and presence of external electric fields, and the way in which they embed van der Waals interactions and non-uniform dielectric properties. Their suitability as a framework for computational studies of heterogeneous soft matter systems using field-theoretic simulation techniques is discussed.
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
Anisotropic density fluctuations, plasmons, and Friedel oscillations in nodal line semimetal
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.
Energy shift due to anisotropic black body radiation
Flambaum, Victor V; Safronova, Marianna S
2015-01-01
In many applications a source of the black-body radiation (BBR) can be highly anisotropic. This leads to the BBR shift that depends on tensor polarizability and on the projection of the total angular momentum of ions and atoms in a trap. We derived formula for the anisotropic BBR shift and performed numerical calculations of this effect for Ca$^+$ and Yb$^+$ transitions of experimental interest. These ions used for a design of high-precision atomic clocks, fundamental physics tests such as search for the Lorentz invariance violation and space-time variation of the fundamental constants, and quantum information. Anisotropic BBR shift may be one of the major systematic effect in these experiments.
Hettema, Hinne; Wormer, Paul E. S.; Thakkar, Ajit J.
Ab initio many body perturbation theory is used to calculate the imaginary frequency multipole polarizabilities of N2, Cl2, CO, HCl and HBr as a function of bond length. These are combined with previously calculated dynamic polarizabilities for rare gas atoms to obtain the intramolecular bond length dependence of the anisotropic dispersion and induction coefficients through R-8 for AB-X (AB = N2, Cl2, CO, HCl, HBr and X = He, Ne, Ar, Kr, Xe) interactions.
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.
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
Parity and time reversal violating nuclear polarizability
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.
Wormer, Paul E. S.; Hettema, Hinne; Thakkar, Ajit J.
1993-05-01
Effective states arising from variational perturbation calculations in a full configuration interaction basis are used to calculate dynamic multipole polarizabilities for H2 at seven different bond lengths. These are combined with previously calculated dynamic polarizabilities for rare gas atoms to obtain the intramolecular bond length dependence of the anisotropic C6, C8, and C10 dispersion coefficients for H2-X (X=He, Ne, Ar, Kr, Xe) interactions. The results are generally in good agreement with previous semiempirical estimates where available.
Measurement of the Pion Polarizability at COMPASS
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...
Quantum Gravitational Force Between Polarizable Objects.
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
van Kats, C. M.
2008-10-01
The driving forces for fundamental research in colloid science are the ability to manage the material properties of colloids and to unravel the forces that play a role between colloids to be able to control and understand the processes where colloids play an important role. Therefore we are searching for colloidal materials with specific physical properties to better understand our surrounding world.Until recently research in colloid science was mainly focused on spherical (isotropic) particles. Monodisperse spherical colloids serve as a model system as they exhibit similar phase behaviour as molecular and atomic systems. Nevertheless, in many cases the spherical shape is not sufficient to reach the desired research goals. Recently the more complex synthesis methods of anisotropic model colloids has strongly developed. This thesis should be regarded as a contribution to this research area. Anisotropic colloids can be used as a building block for complex structures and are expected not only to lead to the construction of full photonic band gap materials. They will also serve as new, more realistic, models systems for their molecular analogues. Therefore the term ‘molecular colloids” is sometimes used to qualify these anisotropic colloidal particles. In the introduction of this thesis, we give an overview of the main synthesis techniques for anisotropic colloids. Chapter 2 describes the method of etching silicon wafers to construct monodisperse silicon rods. They subsequently were oxidized and labeled (coated) with a fluorescent silica layer. The first explorative phase behaviour of these silica rods was studied. The particles showed a nematic ordering in charge stabilized suspensions. Chapter 3 describes the synthesis of colloidal gold rods and the (mesoporous) silica coating of gold rods. Chapter 4 describes the physical and optical properties of these particles when thermal energy is added. This is compared to the case where the particles are irradiated with
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.
Polarizability of nanowires at surfaces: Exact solution for general geometry
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...
Polarizability Tensor Calculation: Induced Local Charge and Current Distributions
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...
Analysis of polarizability measurements made with atom interferometry
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...
The Fast Multipole Method and Point Dipole Moment Polarizable Force Fields
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...
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
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
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
Polarizability effects in electronic and muonic atoms
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...
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...
Continuous phase control of nonlinear polarizability in harmonic generations
Li, Guixin; Pholchai, Nitipat; Wong, Polis Wing Han; Pun, Edwin Yue Bun; Cheah, KokWai; Zentgraf, Thomas; Zhang, Shuang
2014-01-01
We prescribe a novel approach for continuously tailoring the local phase of the nonlinear polarizability which can lead to an arbitrary phase profile for harmonic generations. The introduced phase of the nonlinear polarizability is inherently a geometric Berry phase arising from the spin rotation coupling of light in the nonlinear regime. This approach provides new routes for controlling the optical nonlinear processes.
Quantum Gravitational Force Between Polarizable Objects
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...
Pion and Kaon Polarizabilities and Radiative Transitions
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 ...
Analysis of polarizability measurements made with atom interferometry
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.
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.
Polarizability Tensor Calculation: Induced Local Charge and Current Distributions
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 ...
A polarizable coarse-grained protein model for dissipative particle dynamics.
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
Electric dipole polarizability and the neutron skin
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...
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....
Polarizabilities of an Annular Cut in the Thick Wall.
Kurennoy, Sergey S.
1996-05-01
The electric and magnetic polarizabilities of an aperture are its important characteristics used in the theory of aperture coupling and diffraction of EM waves. The polarizabilities of the aperture having a form of a ring-shaped cut in the plane wall of an arbitrary thickness are calculated by solving corresponding electrostatic or magnetostatic problems using a combination of analytical, variational and numerical methods. The dependences of the polarizabilities on the aperture parameters and on the wall thickness are presented. The results are applied to estimate the beam coupling impedances of button-type beam position monitors.
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
Halogen bonding. The role of the polarizability of the electron-pair donor.
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
Anisotropic Stars II Stability
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 $\\gamma$.
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).
Direct Detection of Stealth Dark Matter through Electromagnetic Polarizability
Appelquist, Thomas; Brower, Richard C; Buchoff, Michael I; Fleming, George T; Jin, Xiao-Yong; Kiskis, Joe; Kribs, Graham D; Neil, Ethan T; Osborn, James C; Rebbi, Claudio; Rinaldi, Enrico; Schaich, David; Schroeder, Chris; Syritsyn, Sergey; Vranas, Pavlos; Weinberg, Evan; Witzel, Oliver
2015-01-01
We calculate the spin-independent scattering cross section for direct detection that results from the electromagnetic polarizability of a composite scalar baryon dark matter candidate -- "Stealth Dark Matter", that is based on a dark SU(4) confining gauge theory. In the nonrelativistic limit, electromagnetic polarizability proceeds through a dimension-7 interaction leading to a very small scattering cross section for dark matter with weak scale masses. This represents a lower bound on the scattering cross section for composite dark matter theories with electromagnetically charged constituents. We carry out lattice calculations of the polarizability for the lightest baryons in SU(3) and SU(4) gauge theories using the background field method on quenched configurations. We find the polarizabilities of SU(3) and SU(4) to be comparable (within about 50%) normalized to the baryon mass, which is suggestive for extensions to larger SU(N) groups. The resulting scattering cross sections with a xenon target are shown to...
Magic wavelengths, matrix elements, polarizabilities, and lifetimes of Cs
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.
Relativistic polarizabilities with the Lagrange-mesh method
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...
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
Electric dipole polarizability: from few- to many-body systems
Miorelli, Mirko; Bacca, Sonia; Barnea, Nir; Hagen, Gaute; Orlandini, Giuseppina; Papenbrock, Thomas
2016-03-01
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.
Anisotropic Contrast Optical Microscope
Peev, D; Kananizadeh, N; Wimer, S; Rodenhausen, K B; Herzinger, C M; Kasputis, T; Pfaunmiller, E; Nguyen, A; Korlacki, R; Pannier, A; Li, Y; Schubert, E; Hage, D; Schubert, M
2016-01-01
An optical microscope is described that reveals contrast in the Mueller matrix images of a thin, transparent or semi-transparent specimen located within an anisotropic object plane (anisotropic filter). The specimen changes the anisotropy of the filter and thereby produces contrast within the Mueller matrix images. Here we use an anisotropic filter composed of a semi-transparent, nanostructured thin film with sub-wavelength thickness placed within the object plane. The sample is illuminated as in common optical microscopy but the light is modulated in its polarization using combinations of linear polarizers and phase plate (compensator) to control and analyze the state of polarization. Direct generalized ellipsometry data analysis approaches permit extraction of fundamental Mueller matrix object plane images dispensing with the need of Fourier expansion methods. Generalized ellipsometry model approaches are used for quantitative image analyses. We demonstrate the anisotropic contrast optical microscope by mea...
Symmetry of the polarizability tensors for molecules with D 5h and I h symmetry
Ramaniah, Lavanya M.; Nair, Selvakumar V.; Rustagi, Kailash C.
1993-02-01
We present the spatial symmetry relations between the components of the linear and nonlinear electric dipolar polarizability tensors for the symmetry groups of C 60 and C 70 molecules viz., I h and D 5h. We show that the first hyperpolarizability β of C 7 0 vanishes although the molecule is not inversion symmetric. The second hyperpolarizability γ for C 60 has the same structure as that for an isotropic system. Based on these results, optical harmonic generation measurements to study the inter-molecular bonding in C 60 and C 70 crystals are suggested.
Universal iso-density polarizable continuum model for molecular solvents
Gunceler, Deniz
2014-01-01
Implicit electron-density solvation models based on joint density-functional theory offer a computationally efficient solution to the problem of calculating thermodynamic quantities of solvated systems from first-principles quantum mechanics. However, despite much recent interest in such models, to date the applicability of such models to non-aqueous solvents has been limited because the determination of the model parameters requires fitting to a large database of experimental solvation energies for each new solvent considered. This work presents an alternate approach which allows development of new solvation models for a large class of protic and aprotic solvents from only simple, single-molecule ab initio calculations and readily available bulk thermodynamic data. We find that this model is accurate to nearly 1.7 kcal/mol even for solvents outside our development set.
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.
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
Quasiparticle anisotropic hydrodynamics
Alqahtani, Mubarak
2016-01-01
We study an azimuthally-symmetric boost-invariant quark-gluon plasma using quasiparticle anisotropic hydrodynamics including the effects of both shear and bulk viscosities. We compare results obtained using the quasiparticle method with the standard anisotropic hydrodynamics and viscous hydrodynamics. We consider the predictions of the three methods for the differential particle spectra and mean transverse momentum. We find that the three methods agree for small shear viscosity to entropy density ratio, $\\eta/s$, but show differences at large $\\eta/s$. Additionally, we find that the standard anisotropic hydrodynamics method shows suppressed production at low transverse-momentum compared to the other two methods, and the bulk-viscous correction can drive the primordial particle spectra negative at large $p_T$ in viscous hydrodynamics.
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
The multiple time step r-RESPA procedure and polarizable potentials based on induced dipole moments
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.
Sega, M; Schröder, C
2015-03-01
Using extensive classical molecular dynamics simulations, we compute the dielectric and far-infrared spectra of nine popular water models, including polarizable and nonpolarizable ones. We analyze the dielectric spectra using a two-relaxation model that allows one to extract the characteristic time of both the main dielectric relaxation and the fast relaxation. The use of a Cole-Cole functional form permits also quantitative assessment of the absence of deviations from the Debye form of the main dielectric peak. In the THz region of the spectrum, we compute the infrared absorbance caused by molecular libration, which appears to be qualitatively different for three main groups of molecular models. The complexity of the librational band is further investigated by decomposing the spectrum into the contributions of water fractions with a different number of hydrogen-bonded neighbors.
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
Florkowski, W.; Maj, R.
The recently introduced approach describing coupled quark and gluon anisotropic fluids is generalized to include explicitly the transitions between quarks and gluons. We study the effects of such processes on the thermalization rate of anisotropic systems. We find that the quark-gluon transitions may enhance the overall thermalization rate in the cases where the initial momentum anisotropies correspond to mixed oblate-prolate or prolate configurations. On the other hand, no effect on the thermalization rate is found in the case of oblate configurations. The observed regularities are connected with the late-time behavior of the analyzed systems which is described either by the exponential decay or the power law.
Florkowski, Wojciech
2013-01-01
The recently introduced approach describing coupled quark and gluon anisotropic fluids is generalized to include explicitly the transitions between quarks and gluons. We study the effects of such processes on the thermalization rate of anisotropic systems. We find that the quark-gluon transitions may enhance the overall thermalization rate in the cases where the initial momentum anisotropies correspond to mixed oblate-prolate or prolate configurations. On the other hand, no effect on the thermalization rate is found in the case of oblate configurations. The observed regularities are connected with the late-time behavior of the analyzed systems which is described either by the exponential decay or the power law.
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.
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.
Anisotropic models for compact stars
Maurya, S K; Ray, Saibal; Dayanandan, Baiju
2015-01-01
In the present paper we obtain an anisotropic analogue of Durgapal-Fuloria (1985) perfect fluid solution. The methodology consists of contraction of anisotropic factor $\\Delta$ by the help of both metric potentials $e^{\
Polarizability of Fluid Droplets and the Kerr Effect on Microemulsions
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.
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.
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.)
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.
Dynamics of Anisotropic Universes
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.
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.
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
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
The Fast Multipole Method and Point Dipole Moment Polarizable Force Fields
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.
Rotational control of asymmetric molecules: dipole- vs. polarizability- driven rotational dynamics
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...
Thaunay, Florian; Dognon, Jean-Pierre; Ohanessian, Gilles; Clavaguéra, Carine
2015-10-21
The calculation of infrared spectra by molecular dynamics simulations based on the AMOEBA polarizable force field has recently been demonstrated [Semrouni et al., J. Chem. Theory Comput., 2014, 10, 3190]. While this approach allows access to temperature and anharmonicity effects, band assignment requires additional tools, which we describe in this paper. The Driven Molecular Dynamics approach, originally developed by Bowman, Kaledin et al. [Bowman et al. J. Chem. Phys., 2003, 119, 646, Kaledin et al. J. Chem. Phys., 2004, 121, 5646] has been adapted and associated with AMOEBA. Its advantages and limitations are described. The IR spectrum of the Ac-Phe-Ala-NH2 model peptide is analyzed in detail. In addition to differentiation of conformations by reproducing frequency shifts due to non-covalent interactions, DMD allows visualizing the temperature-dependent vibrational modes.
The fast multipole method and point dipole moment polarizable force fields
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.
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)
Nuclear polarizability of helium isotopes in atomic transitions
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+.
Static electric dipole polarizability of lithium atoms in Debye plasmas
Institute of Scientific and Technical Information of China (English)
Ning Li-Na; Qi Yue-Ying
2012-01-01
The static electric dipole polarizabilities of the ground state and n ≤ 3 excited states of a lithium atom embedded in a weekly coupled plasma environment are investigated as a function of the plasma screening radium.The plasma screening of the Coulomb interaction is described by the Debye-Hückel potential and the interaction between the valence electron and the atomic core is described by a model potential.The electron energies and wave functions for both the bound and continuum states are calculated by solving the Schr(o)dinger equation numerically using the symplectic integrator.The oscillator strengths,partial-wave,and total static dipole polarizabilities of the ground state and n ≤ 3 excited states of the lithium atom are calculated.Comparison of present results with thosc of other authors,when available,is made.The results for the 2s ground state demonstrated that the oscillator strengths and the static dipole polarizabilities from np orbitals do not always increase or decrease with the plasma screening effect increasing,unlike that for hydrogen-like ions,especially for 2s→3p transition there is a zero value for both the oscillator strength and the static dipole polarizability for screening length D =10.3106a0,which is associated with the Cooper minima.
Modules of systems of measures on polarizable Carnot groups
Brakalova, M.; Markina, I.; Vasil'ev, A.
2016-10-01
The paper presents a study of Fuglede's p-module of systems of measures in condensers in polarizable Carnot groups. In particular, we calculate the p-module of measures in spherical ring domains, find the extremal measures, and finally, extend a theorem by Rodin to these groups.
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
Communication: A simplified coupled-cluster Lagrangian for polarizable embedding.
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
Inhomogeneous Anisotropic Cosmology
Kleban, Matthew
2016-01-01
In homogeneous and isotropic Friedmann-Robertson-Walker cosmology, the topology of the universe determines its ultimate fate. If the Weak Energy Condition is satisfied, open and flat universes must expand forever, while closed cosmologies can recollapse to a Big Crunch. A similar statement holds for homogeneous but anisotropic (Bianchi) universes. Here, we prove that ${\\it arbitrarily}$ inhomogeneous and anisotropic cosmologies with "flat" (including toroidal) and "open" (including compact hyperbolic) spatial topology that are initially expanding must continue to expand forever at least in some region, despite the presence of arbitrarily large density fluctuations and/or the formation of black holes. Because the set of 3-manifold topologies is countable, a single integer determines the ultimate fate of the universe, and, in a specific sense, most 3-manifolds are "flat" or "open". Our result has important implications for inflation: if there is a positive cosmological constant (or suitable inflationary potenti...
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)
Separation of Proton Polarizabilities with the Beam Asymmetry of Compton Scattering
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.
Separation of proton polarizabilities with the beam asymmetry of Compton scattering
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.
Casimir-Polder force between anisotropic nanoparticles and gently curved surfaces
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.
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.
Model anisotropic quantum Hall states
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...
Material Induced Anisotropic Damage in DP600
Niazi, M.S.; Wisselink, H.H.; Meinders, V.T.; Boogaard, van den A.H.
2013-01-01
Plasticity induced damage development in metals is anisotropic by nature. The anisotropy in damage is driven by two different phenomena; anisotropic deformation state i.e. Load Induced Anisotropic Damage (LIAD) and anisotropic microstructure i.e. Material Induced Anisotropic Damage (MIAD). The contr
On the Relativistic anisotropic configurations
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.
On the relativistic anisotropic configurations
Energy Technology Data Exchange (ETDEWEB)
Shojai, F. [University of Tehran, Department of Physics, Tehran (Iran, Islamic Republic of); Institute for Research in Fundamental Sciences (IPM), Foundations of Physics Group, School of Physics, Tehran (Iran, Islamic Republic of); Kohandel, M. [Alzahra University, Department of Physics and Chemistry, Tehran (Iran, Islamic Republic of); Stepanian, A. [University of Tehran, Department of Physics, Tehran (Iran, Islamic Republic of)
2016-06-15
In this paper we study anisotropic spherical polytropes within the framework of general relativity. Using the anisotropic Tolman-Oppenheimer-Volkov equations, we explore the relativistic anisotropic Lane-Emden equations. We find how the anisotropic pressure affects the boundary conditions of these equations. Also we argue that the behavior of physical quantities near the center of star changes in the presence of anisotropy. For constant density, a class of exact solution is derived with the aid of a new ansatz and its physical properties are discussed. (orig.)
Wilson, Andrew J.; Willets, Katherine A.
2016-06-01
In this review, we survey recent advances in the field of molecular plasmonics beyond the traditional sensing modality. Molecular plasmonics is explored in the context of the complex interaction between plasmon resonances and molecules and the ability of molecules to support plasmons self-consistently. First, spectroscopic changes induced by the interaction between molecular and plasmonic resonances are discussed, followed by examples of how tuning molecular properties leads to active molecular plasmonic systems. Next, the role of the position and polarizability of a molecular adsorbate on surface-enhanced Raman scattering signals is examined experimentally and theoretically. Finally, we introduce recent research focused on using molecules as plasmonic materials. Each of these examples is intended to highlight the role of molecules as integral components in coupled molecule-plasmon systems, as well as to show the diversity of applications in molecular plasmonics.
Anisotropically Inflating Universes
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.
Anisotropic Stars Exact Solutions
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.
Polarizability sum rule across real and virtual Compton scattering processes
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.
The Polarizable Embedding Density Matrix Renormalization Group Method
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 ...
Quantum correction to classical gravitational interaction between two polarizable objects
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.
Sea contributions to the electric polarizability of the hadrons
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.
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.
Detecting Stealth Dark Matter Directly through Electromagnetic Polarizability.
Appelquist, T; Berkowitz, E; Brower, R C; Buchoff, M I; Fleming, G T; Jin, X-Y; Kiskis, J; Kribs, G D; Neil, E T; Osborn, J C; Rebbi, C; Rinaldi, E; Schaich, D; Schroeder, C; Syritsyn, S; Vranas, P; Weinberg, E; Witzel, O
2015-10-23
We calculate the spin-independent scattering cross section for direct detection that results from the electromagnetic polarizability of a composite scalar "stealth baryon" dark matter candidate, arising from a dark SU(4) confining gauge theory-"stealth dark matter." In the nonrelativistic limit, electromagnetic polarizability proceeds through a dimension-7 interaction leading to a very small scattering cross section for dark matter with weak-scale masses. This represents a lower bound on the scattering cross section for composite dark matter theories with electromagnetically charged constituents. We carry out lattice calculations of the polarizability for the lightest "baryon" states in SU(3) and SU(4) gauge theories using the background field method on quenched configurations. We find the polarizabilities of SU(3) and SU(4) to be comparable (within about 50%) normalized to the stealth baryon mass, which is suggestive for extensions to larger SU(N) groups. The resulting scattering cross sections with a xenon target are shown to be potentially detectable in the dark matter mass range of about 200-700 GeV, where the lower bound is from the existing LUX constraint while the upper bound is the coherent neutrino background. Significant uncertainties in the cross section remain due to the more complicated interaction of the polarizablity operator with nuclear structure; however, the steep dependence on the dark matter mass, 1/m(B)(6), suggests the observable dark matter mass range is not appreciably modified. We briefly highlight collider searches for the mesons in the theory as well as the indirect astrophysical effects that may also provide excellent probes of stealth dark matter.
Dispersion relations and the spin polarizabilities of the nucleon
Drechsel, D; Hanstein, O
1998-01-01
A forward dispersion calculation is implemented for the spin polarizabilities are related to the spin structure of the nucleon at low energies and are structure-constants of the Compton scattering amplitude at ${\\cal O}(\\omega^3)$. In the absence of a direct experimental measurement of these quantities, a dispersion calculation serves the purpose of constraining the model building, and of comparing with recent calculations in heavy baryon chiral perturbation theory.
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
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.
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-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...
Unusually large polarizabilities and "new" atomic states in Ba
Li, C H; Kozlov, M G; Budker, D; Li, Chih-Hao
2003-01-01
Electric polarizabilities of four low-J even-parity states and three low-J odd-parity states of atomic barium in the range $35,600 $ to $36,000\\ $cm$^{-1}$ are investigated. The states of interest are excited (in an atomic beam) via an intermediate odd-parity state with a sequence of two laser pulses. The odd-parity states can be excited due to the Stark-induced mixing with even-parity states. The polarizabilities are measured via direct spectroscopy on the second-stage transition. Several states have tensor and scalar polarizabilities that exceed the values that might be expected from the known energy levels of barium by more than two orders of magnitude. Two of the Stark-induced transitions cannot be identified from the known energy spectrum of barium. The observations suggest the existence of as yet unidentified odd-parity energy states, whose energies and angular momenta are determined in the present experiment. A tentative identification of these states as [Xe]$6s8p ^3P_{0,2}$ is suggested.
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
Quantum gravitational interaction between a polarizable object and a boundary
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.
Gardiner, Thomas
2013-10-01
Anisotropic thermal diffusion in magnetized plasmas is an important physical phenomena for a diverse set of physical conditions ranging from astrophysical plasmas to MFE and ICF. Yet numerically simulating this phenomenon accurately poses significant challenges when the computational mesh is misaligned with respect to the magnetic field. Particularly when the temperature gradients are unresolved, one frequently finds entropy violating solutions with heat flowing from cold to hot zones for χ∥ /χ⊥ >=102 which is substantially smaller than the range of interest which can reach 1010 or higher. In this talk we present a new implicit algorithm for solving the anisotropic thermal diffusion equations and demonstrate its characteristics on what has become a fairly standard set of test problems in the literature. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000. SAND2013-5687A.
Inhomogeneous anisotropic cosmology
Kleban, Matthew; Senatore, Leonardo
2016-10-01
In homogeneous and isotropic Friedmann-Robertson-Walker cosmology, the topology of the universe determines its ultimate fate. If the Weak Energy Condition is satisfied, open and flat universes must expand forever, while closed cosmologies can recollapse to a Big Crunch. A similar statement holds for homogeneous but anisotropic (Bianchi) universes. Here, we prove that arbitrarily inhomogeneous and anisotropic cosmologies with ``flat'' (including toroidal) and ``open'' (including compact hyperbolic) spatial topology that are initially expanding must continue to expand forever at least in some region at a rate bounded from below by a positive number, despite the presence of arbitrarily large density fluctuations and/or the formation of black holes. Because the set of 3-manifold topologies is countable, a single integer determines the ultimate fate of the universe, and, in a specific sense, most 3-manifolds are ``flat'' or ``open''. Our result has important implications for inflation: if there is a positive cosmological constant (or suitable inflationary potential) and initial conditions for the inflaton, cosmologies with ``flat'' or ``open'' topology must expand forever in some region at least as fast as de Sitter space, and are therefore very likely to begin inflationary expansion eventually, regardless of the scale of the inflationary energy or the spectrum and amplitude of initial inhomogeneities and gravitational waves. Our result is also significant for numerical general relativity, which often makes use of periodic (toroidal) boundary conditions.
Gorman, C B; Marder, S R
1993-01-01
A computational method was devised to explore the relationship of charge separation, geometry, molecular dipole moment (mu), polarizability (alpha), and hyperpolariz-abilities (beta, gamma) in conjugated organic molecules. We show that bond-length alternation (the average difference in length between single and double bonds in the molecule) is a key structurally observable parameter that can be correlated with hyperpolarizabilities and is thus relevant to the optimization of molecules and materials. By using this method, the relationship of bond-length alternation, mu, alpha, beta, and gamma for linear conjugated molecules is illustrated, and those molecules with maximized alpha, beta, and gamma are described. PMID:11607441
Gorman, Christopher B.; Marder, Seth R.
1993-12-01
A computational method was devised to explore the relationship of charge separation, geometry, molecular dipole moment (μ), polarizability (α), and hyperpolariz-abilities (β, γ) in conjugated organic molecules. We show that bond-length alternation (the average difference in length between single and double bonds in the molecule) is a key structurally observable parameter that can be correlated with hyperpolarizabilities and is thus relevant to the optimization of molecules and materials. By using this method, the relationship of bond-length alternation, μ, α, β, and γ for linear conjugated molecules is illustrated, and those molecules with maximized α, β, and γ are described.
Thermodynamics of anisotropic branes
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.
Averaging anisotropic cosmologies
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 ...
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
Anisotropic Inflation with General Potentials
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.
Backward spin polarizability $\\gamma_\\pi$ of the proton
Camen, M; Wissmann, F; Ahrens, J; Arends, H J; Beck, R; Caselotti, G; Grabmayr, P; Harty, P D; Jahn, O; Jennenwein, P; Kondratev, R; Levchuk, M I; Lisin, V; Lvov, A I; McGeorge, J C; Natter, A; Olmos de Léon, V; Schumacher, M; Seitz, B; Smend, F; Thomas, A; Weihofen, W; Zapadtka, F
2002-01-01
Using the Mainz $48 cm {\\O}\\times 64 cm$ NaI(Tl) detector and the segmented G\\"ottingen recoil detector SENECA in coincidence, Compton scattering by the proton at $\\theta^{lab}_\\gamma = 136^\\circ$ has been measured at MAMI (Mainz) in the energy range from 200 to 470 MeV. The new data confirm the previous observation that there is a systematic discrepancy between MAMI and LEGS (Brookhaven) data leading to different spin polarizabilities $\\gamma_\\pi = - 38.7 \\pm 1.8$ and $-27.2 \\pm 3.1$ $(\\times 10^{-4}fm^4)$, respectively.
Polarizability of supported metal nanoparticles: Mehler-Fock approach
Jung, Jesper; Pedersen, Thomas G.
2012-09-01
Using toroidal coordinates and the Mehler-Fock transform, we present an analysis of the polarizability of a complex structure allowing for the study of arbitrarily truncated metal spheres including a dielectric substrate. Our analysis is based on an electrostatic approach, i.e., we are in the quasi-static limit, where we solve the Laplace equation for the potential. The derived method is used to analyze the behavior of localized surface plasmon resonances of truncated metal nanospheres including substrate effects. The method is fast, simple, easy to implement, and useful for analysis of experimental work on supported metal nanoparticles, e.g., within the area of plasmonic photovoltaics.
Electric dipole polarizabilities of Rydberg states of alkali atoms
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.
Active helium target: Neutron scalar polarizability extraction via Compton scattering
Energy Technology Data Exchange (ETDEWEB)
Morris, Meg, E-mail: mmorris@mta.ca; Hornidge, David [Mount Allison University, Sackville, New Brunswick (Canada); Annand, John; Strandberg, Bruno [University of Glasgow, Scotland (United Kingdom)
2015-12-31
Precise measurement of the neutron scalar polarizabilities has been a lasting challenge because of the lack of a free-neutron target. Led by the University of Glasgow and the Mount Allison University groups of the A2 collaboration in Mainz, Germany, preparations have begun to test a recent theoretical model with an active helium target with the hope of determining these elusive quantities with small statistical, systematic, and model-dependent errors. Apparatus testing and background-event simulations have been carried out, with the full experiment projected to run in 2015. Once determined, these values can be applied to help understand quantum chromodynamics in the nonperturbative region.
Polarizable Force Field with a σ-Hole for Liquid and Aqueous Bromomethane.
Adluri, Archita N S; Murphy, Jennifer N; Tozer, Tiffany; Rowley, Christopher N
2015-10-22
Bromomethane (CH3Br) is an acutely toxic environmental pollutant that contributes to ozone depletion. Molecular simulation could be a valuable tool for studying its partitioning and transport in the environment if an accurate molecular model was available. The generalized Amber force field (GAFF), OPLS (optimized potentials for liquid simulations) force field, and CHARMM general force field (CGenFF) were tested for their ability to model the physical properties of liquid bromomethane. The OPLS force field was in fairly good agreement with experiment, while CGenFF and GAFF were significantly in error. The Br Lennard-Jones parameters of the GAFF and CGenFF models were reparameterized, but their radial distribution functions still have significant deviations from those calculated by ab initio molecular dynamics (AIMD). A Drude polarizable force field for bromomethane was parametrized with an off-center positively charged site to represent the C-Br σ-hole. This model is in good agreement with the bulk physical properties and the AIMD RDFs. The modest solubility of bromomethane was reproduced by this model, with dispersion interactions being the dominant water-solute interaction. The water-solute electrostatic interactions are a smaller factor in solubility. This model predicts bromomethane to have a 13 kJ mol(-1) surface excess potential at the water-vapor interface. PMID:26419599
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.
Gradient expansion for anisotropic hydrodynamics
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.
The static polarizability and second hyperpolarizability of fullerenes and carbon nanotubes
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
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.
The determination of accurate dipole polarizabilities alpha and gamma for the noble gases
Rice, Julia E.; Taylor, Peter R.; Lee, Timothy J.; Almlof, Jan
1991-01-01
Accurate static dipole polarizabilities alpha and gamma of the noble gases He through Xe were determined using wave functions of similar quality for each system. Good agreement with experimental data for the static polarizability gamma was obtained for Ne and Xe, but not for Ar and Kr. Calculations suggest that the experimental values for these latter ions are too low.
Sahoo, B. K.; Das, B. P.; Mukherjee, D.
2009-01-01
Using the relativistic coupled-cluster method, we have calculated ionization potentials, electric dipole transition amplitudes, and dipole polarizabilities of many low-lying states of Ca(+). Contributions from the Breit interaction are given explicitly for these properties. Polarizabilities of the g
Effective electric and magnetic polarizabilities of pointlike spin-1/2 particles
Silenko, A J
2014-01-01
Effective electric and magnetic polarizabilities of pointlike spin-1/2 particles possesing an anomalous magnetic moment are calculated with the transformation of an initial Hamiltonian to the Foldy-Wouthuysen representation. Polarizabilities of spin-1/2 and spin-1 particles are compared.
Nucleon polarizabilities and Delta-resonance magnetic moment in chiral EFT
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.
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.
Calculations of the dynamic dipole polarizabilities for the Li+ ion
Zhang, Yong-Hui; Tang, Li-Yan; Zhang, Xian-Zhou; Shi, Ting-Yun
2016-10-01
The B-spline configuration-interaction method is applied to the investigations of dynamic dipole polarizabilities for the four lowest triplet states (2 3S, 33S, 23P, and 33P) of the Li+ ion. The accurate energies for the triplet states of n 3S, n 3P, and n 3D, the dipole oscillator strengths for 23S(33S) → n 3P, 23P(33P) → n 3S, and 23P(33P) → n 3D transitions, with the main quantum number n up to 10 are tabulated for references. The dynamic dipole polarizabilities for the four triplet states under a wide range of photon energy are also listed, which provide input data for analyzing the Stark shift of the Li+ ion. Furthermore, the tune-out wavelengths in the range from 100 nm to 1.2 μm for the four triplet states, and the magic wavelengths in the range from 100 nm to 600 nm for the 23S → 33S, 23S → 23P, and 23S → 33P transitions are determined accurately for the experimental design of the Li+ ion. Project supported by the National Basic Research Program of China (Grant No. 2012CB821305) and the National Natural Science Foundation of China (Grant Nos. 11474319, 11274348, and 91536102).
Dielectric Decrement Effects on Nonlinear Electrophoresis of Ideally Polarizable Particles
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].
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.
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
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.
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...
Polarizable Mean-Field Model of Water for Biological Simulations with Amber and Charmm force fields
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,...
Continuum mechanics of anisotropic materials
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.
Dziedzic, Jacek; Mao, Yuezhi; Shao, Yihan; Ponder, Jay; Head-Gordon, Teresa; Head-Gordon, Martin; Skylaris, Chris-Kriton
2016-09-01
We present a novel quantum mechanical/molecular mechanics (QM/MM) approach in which a quantum subsystem is coupled to a classical subsystem described by the AMOEBA polarizable force field. Our approach permits mutual polarization between the QM and MM subsystems, effected through multipolar electrostatics. Self-consistency is achieved for both the QM and MM subsystems through a total energy minimization scheme. We provide an expression for the Hamiltonian of the coupled QM/MM system, which we minimize using gradient methods. The QM subsystem is described by the onetep linear-scaling DFT approach, which makes use of strictly localized orbitals expressed in a set of periodic sinc basis functions equivalent to plane waves. The MM subsystem is described by the multipolar, polarizable force field AMOEBA, as implemented in tinker. Distributed multipole analysis is used to obtain, on the fly, a classical representation of the QM subsystem in terms of atom-centered multipoles. This auxiliary representation is used for all polarization interactions between QM and MM, allowing us to treat them on the same footing as in AMOEBA. We validate our method in tests of solute-solvent interaction energies, for neutral and charged molecules, demonstrating the simultaneous optimization of the quantum and classical degrees of freedom. Encouragingly, we find that the inclusion of explicit polarization in the MM part of QM/MM improves the agreement with fully QM calculations.
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.
Orientational Polarizability and Stress Response of Biological Cells
Safran, S. A.; de, R.; Zemel, A.
We present a theoretical treatment of the orientational response to external stress of active, contractile cells embedded in a gel-like elastic medium. The theory includes random forces as well as forces that arise from the deformation of the matrix and those due to the internal regulation of the stress fibers and focal adhesions of the cell. We calculate both the static and high frequency limits of the orientational response in terms of the cellular polarizability. For systems in which the forces due to regulation and activity dominate the mechanical forces, we show that there is a non-linear dynamical response which, in the high frequency limit, causes the cell to orient nearly perpendicular to the direction of the applied stress.
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
A polarizable continuum model for molecules at spherical diffuse interfaces.
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
Dipole polarizability of 120Sn and nuclear energy density functionals
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.
Bond Alternation, Polarizability and Resonance Detuning in Methine Dyes
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...
Novel technique to measure the polarizability of the nucleon
Energy Technology Data Exchange (ETDEWEB)
Yevetska, Olena; Richter, Achim; Schrieder, Gerhard; Watzlawik, Steffen [Institut fuer Kernphysik, Technische Universitaet Darmstadt (Germany); Ahrens, Juergen [Institut fuer Kernphysik, Johannes Gutenberg-Universitaet, Mainz (Germany); Chizhov, Vladimir; Iatsioura, Valeriy; Maev, Evgeniy; Orishchin, Evgeniy; Petrov, Gennadiy; Sergeev, Lev; Smirenin, Yuriy [Petersburg Nuclear Physics Institute, Petersburg (Russian Federation)
2008-07-01
At the Superconducting Darmstadt electron linear accelerator S-DALINAC an experiment has been built to measure the electric and magnetic polarizability of the proton and the deuteron by low energy Compton scattering with the aim to determine the energy dependence of the differential cross sections of elastic {gamma}p/{gamma}d scattering at two angles in a model-independent way in the photon energy range 20-100 MeV with a precision < 1%. A narrow collimated bremsstrahlung photon beam enters two high pressure ionisation chambers filled with hydrogen, which act as target as well as detector gas. Two large volume NaI-spectrometers detect the Compton scattered photons under angles of 90 and 130 and serve as triggers for coincidence measurements of the recoiling nucleons in the chambers. First experiments were carried out using electron beams of 60 and 79 MeV, respectively. Results based on pulse shape analysis are presented.
Update on the sea contributions to hadron polarizabilities via reweighting
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.
Energy Technology Data Exchange (ETDEWEB)
Chrysos, M., E-mail: michel.chrysos@univ-angers.fr; Rachet, F.; Kremer, D. [LUNAM Université, Université d’Angers, CNRS UMR 6200, Laboratoire MOLTECH-Anjou, 2 Bd Lavoisier, 49045 Angers (France)
2014-03-28
Of the six normal vibrations of SF{sub 6}, ν{sub 3} has a key role in the mechanisms of radiative forcing. This vibration, though inactive in Raman, shows up through the transition 2ν{sub 3} allowing for a complementary view on the asymmetric stretch of the molecule. Here, we look back into this topic, which has already caught some interest in the past but with some points been left out. We make a systematic incoherent-light-scattering analysis of the overtone with the use of different gas pressures and polarization orientations for the incident beam. Absolute-scale isotropic and anisotropic spectra are reported along with natural and pressure-induced widths and shifts, and other spectral features such as the peaks corresponding to the (experimentally indistinguishable) interfering channels E{sub g} and F{sub 2g} hitherto seen solely as two-photon IR-absorption features. We make the first-ever prediction of the SF{sub 6} polarizability second derivative with respect to the ν{sub 3}-mode coordinate and we develop a heuristic argument to explain why the superposition of the three degenerate stretching motions that are related to the ν{sub 3} mode cannot but generate a polarized Raman band.
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
Anisotropically structured magnetic aerogel monoliths
Heiligtag, Florian J.; Airaghi Leccardi, Marta J. I.; Erdem, Derya; Süess, Martin J.; Niederberger, Markus
2014-10-01
Texturing of magnetic ceramics and composites by aligning and fixing of colloidal particles in a magnetic field is a powerful strategy to induce anisotropic chemical, physical and especially mechanical properties into bulk materials. If porosity could be introduced, anisotropically structured magnetic materials would be the perfect supports for magnetic separations in biotechnology or for magnetic field-assisted chemical reactions. Aerogels, combining high porosity with nanoscale structural features, offer an exceptionally large surface area, but they are difficult to magnetically texture. Here we present the preparation of anatase-magnetite aerogel monoliths via the assembly of preformed nanocrystallites. Different approaches are proposed to produce macroscopic bodies with gradient-like magnetic segmentation or with strongly anisotropic magnetic texture.Texturing of magnetic ceramics and composites by aligning and fixing of colloidal particles in a magnetic field is a powerful strategy to induce anisotropic chemical, physical and especially mechanical properties into bulk materials. If porosity could be introduced, anisotropically structured magnetic materials would be the perfect supports for magnetic separations in biotechnology or for magnetic field-assisted chemical reactions. Aerogels, combining high porosity with nanoscale structural features, offer an exceptionally large surface area, but they are difficult to magnetically texture. Here we present the preparation of anatase-magnetite aerogel monoliths via the assembly of preformed nanocrystallites. Different approaches are proposed to produce macroscopic bodies with gradient-like magnetic segmentation or with strongly anisotropic magnetic texture. Electronic supplementary information (ESI) available: Digital photographs of dispersions and gels with different water-to-ethanol ratios; magnetic measurements of an anatase aerogel containing 0.25 mol% Fe3O4 nanoparticles; XRD patterns of the iron oxide and
Anisotropic Internal Friction Damping
Peters, R D
2003-01-01
The mechanical damping properties of sheet polaroid material have been studied with a physical pendulum. The polaroid samples were placed under the knife-edges of the pendulum, which was operated in free-decay at a period in the vicinity of 10 s. With the edges oriented parallel to the direction of the long molecular chains in the polaroid, it was found that the damping was more than 10% smaller than when oriented perpendicular to the chains.
Latest developments in anisotropic hydrodynamics
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.
Dynamical analysis of anisotropic inflation
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.
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
Measurement of electric and magnetic polarizabilities with Primakoff reaction at COMPASS
Colantoni, M
2005-01-01
The COMPASS spectrometer is well suited to perform precise measurements of the pion polarizabilities via the Primakoff reaction $\\pi(Z,A)\\rightarrow\\pi+(Z,A)+\\psi$. The electric ($\\bar{\\alpha}_{\\pi}$) and magnetic ($\\bar{\\beta}_{\\pi}$) polarizabilities characterize the response of the response of the pion quark substructure to the electromagnetic field of the $\\psi$ during the $\\pi\\psi$ scattering. The results of a simulation for the foreseen 2004 setup are presented. The measurement of the pion polarizabilities allows for a test of the chiral perturbation theory ($_{X}PT$) predictions.
Polarizabilities of an annular cut and coupling impedances of button type beam position monitors
Kurennoy, Sergei S.
The longitudinal and transverse coupling impedances of a small discontinuity on the accelerator chamber wall can be expressed in terms of the electric and magnetic polarizabilities of the discontinuity. The polarizabilities are geometrical factors and can be found by solving a static (electric or magnetic) problem. However, they are known in the explicit analytical form only for a few simple-shaped discontinuities, for example, for an elliptic hole in a thin wall. In the present paper the polarizabilities of a ring-shaped cut in the wall are obtained. The results are applied to calculate the coupling impedances of button-type beam position monitors.
Polarizabilities of an annular cut and coupling impedances of button-type beam position monitors
Kurennoy, S S
1995-01-01
The longitudinal and transverse coupling impedances of a small discontinuity on the accelerator chamber wall can be expressed in terms of the electric and magnetic polarizabilities of the discontinuity. The polarizabilities are geometrical factors and can be found by solving a static (electric or magnetic) problem. However, they are known in the explicit analytical form only for a few simple-shaped discontinuities, for example, for an elliptic hole in a thin wall. In the present paper the polarizabilities of a ring-shaped cut in the wall are obtained. The results are applied to calculate the coupling impedances of button-type beam position monitors.
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.
Coupled-cluster theory computation of the nuclear electric dipole polarizability
Bacca, Sonia; Miorelli, Mirko; Barnea, Nir; Hagen, Gaute; Orlandini, Giuseppina; Papenbrock, Thomas
2016-03-01
The electric dipole polarizability αD is strongly correlated with the size of atomic nuclei. It informs us about the neutron equation of state and links atomic nuclei to neutron stars. In recent years, scattering experiments have been used to determine the dipole polarizability in 208Pb, 120Sn and 68Ni. Combining the Lorentz integral transform with the coupled-cluster method allows us to perform ab initio computations of αD for medium mass nuclei. In Ref. we predicted the polarizability for 48Ca and presently we are investigating heavier systems such as 68Ni and 90Zn.
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.
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...
Anisotropic Poisson Processes of Cylinders
Spiess, Malte
2010-01-01
Main characteristics of stationary anisotropic Poisson processes of cylinders (dilated k-dimensional flats) in d-dimensional Euclidean space are studied. Explicit formulae for the capacity functional, the covariance function, the contact distribution function, the volume fraction, and the intensity of the surface area measure are given which can be used directly in applications.
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...
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
Adiabatic theory for anisotropic cold molecule collisions.
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
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.
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
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.
Xu, Rong; Kanezashi, Masakoto; Yoshioka, Tomohisa; Okuda, Tetsuji; Ohshita, Joji; Tsuru, Toshinori
2013-07-10
Bis(triethoxysilyl)ethylene (BTESEthy) was used as a novel precursor to develop a microporous organosilica membrane via the sol-gel technique. Water sorption measurements confirmed that ethenylene-bridged BTESEthy networks had a higher affinity for water than that of ethane-bridged organosilica materials. High permeance of CO2 with high CO2/N2 selectivity was explained relative to the strong CO2 adsorption on the network with π-bond electrons. The introduction of polarizable and rigid ethenylene bridges in the network structure led to improved water permeability and high NaCl rejection (>98.5%) in reverse osmosis (RO). Moreover, the aqueous ozone modification promoted significant improvement in the water permeability of the membrane. After 60 min of ozone exposure, the water permeability reached 1.1 × 10(-12) m(3)/(m(2) s Pa), which is close to that of a commercial seawater RO membrane. Meanwhile, molecular weight cutoff measurements indicated a gradual increase in the effective pore size with ozone modification, which may present new options for fine-tuning of membrane pore sizes.
Jayabalan, J.; Singh, Manoranjan P.; Banerjee, Arup; Rustagi, K. C.
2008-01-01
In this paper, we present results of calculations of linear and second-order nonlinear polarizabilities of sector-shaped metallic nanoparticles (hemisphere is a special case) using free electron theory. The dependences of the ground state electron density distribution and polarizabilities on various shape parameters of sector are analyzed. The ground state electron densities near the corners and edges of sector-shaped nanoparticle are very low and do not contribute to the linear and second-order polarizabilities. The second-order polarizability is found to depend strongly on the angle of the sector and is shown to be proportional to the product of an appropriately defined asymmetric volume of the particle and the third power of the electron cloud length.
Linear and Non-linear Polarizabilities for P2(X1Σg+)
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.
Polarizabilities of an annular cut in the wall of an arbitrary thickness
Kurennoy, S. S.
1996-07-01
The electric and magnetic polarizabilities of an aperture are its important characteristics in the theory of aperture coupling and diffraction of EM waves. The beam coupling impedances due to a small discontinuity on the chamber wall of an accelerator can also be expressed in terms of the polarizabilities of the discontinuity. The polarizabilities are geometrical factors which can be found by solving a static (electric or magnetic) problem. However, they are known in an explicit analytical form only for a few simple-shaped discontinuities, such as an elliptic hole in a thin wall. In the present paper the polarizabilities of a ring-shaped cut in the wall of an arbitrary thickness are studied using a combination of analytical, variational and numerical methods. The results are applied to estimate the coupling impedances of button-type beam position monitors.
Polarizabilities of an annular cut in the wall of an arbitrary thickness
Kurennoy, S S
1995-01-01
The electric and magnetic polarizabilities of an aperture are its important characteristics in the theory of aperture coupling and diffraction of EM waves. The beam coupling impedances due to a small discontinuity on the chamber wall of an accelerator can also be expressed in terms of the polarizabilities of the discontinuity. The polarizabilities are geometrical factors which can be found by solving a static (electric or magnetic) problem. However, they are known in an explicit analytical form only for a few simple-shaped discontinuities, such as an elliptic hole in a thin wall. In the present paper the polarizabilities of a ring-shaped cut in the wall of an arbitrary thickness are studied using a combination of analytical, variational and numerical methods. The results are applied to estimate the coupling impedances of button-type beam position monitors.
Master Equation for the Motion of a Polarizable Particle in a Multimode Cavity
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...
Cooper like paring and energy gap induced by ion electronic polarizability
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...
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...
The dynamic electric polarizability of a particle bound by a double delta potential
Maize, M A
2008-01-01
In this paper we derive an expression for the dynamic electric polarizability of a particle bound by a double delta potential for frequencies below and above the absolute value of the particle's ground state energy. The derived expression will be used to study some of the fundamental features of the system and its representation of real systems. In addition we derive a general expression of the dynamic electric polarizability for a potential of multi-delta functions.
Control of anisotropic interactions with microwaves in ultracold NaK molecules
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.
Nanoparticle-Structured Highly Sensitive and Anisotropic Gauge Sensors.
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
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
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.
Anisotropic Inflation and Cosmological Observations
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...
Stealths on Anisotropic Holographic Backgrounds
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...
Conductivities in an anisotropic medium
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.
Thermodynamics calculation of protein-ligand interactions by QM/MM polarizable charge parameters.
Wang, Jinan; Shao, Qiang; Cossins, Benjamin P; Shi, Jiye; Chen, Kaixian; Zhu, Weiliang
2016-01-01
The calculation of protein-ligand binding free energy (ΔG) is of great importance for virtual screening and drug design. Molecular dynamics (MD) simulation has been an attractive tool to investigate this scientific problem. However, the reliability of such approach is affected by many factors including electrostatic interaction calculation. Here, we present a practical protocol using quantum mechanics/molecular mechanics (QM/MM) calculations to generate polarizable QM protein charge (QMPC). The calculated QMPC of some atoms in binding pockets was obviously different from that calculated by AMBER ff03, which might significantly affect the calculated ΔG. To evaluate the effect, the MD simulations and MM/GBSA calculation with QMPC for 10 protein-ligand complexes, and the simulation results were then compared to those with the AMBER ff03 force field and experimental results. The correlation coefficient between the calculated ΔΔG using MM/GBSA under QMPC and the experimental data is .92, while that with AMBER ff03 force field is .47 for the complexes formed by streptavidin or its mutants and biotin. Moreover, the calculated ΔΔG with QMPC for the complexes formed by ERβ and five ligands is positively related to experimental result with correlation coefficient of .61, while that with AMBER ff03 charge is negatively related to experimental data with correlation coefficient of .42. The detailed analysis shows that the electrostatic polarization introduced by QMPC affects the electrostatic contribution to the binding affinity and thus, leads to better correlation with experimental data. Therefore, this approach should be useful to virtual screening and drug design.
Bugeanu, Monica; Di Remigio, Roberto; Mozgawa, Krzysztof; Reine, Simen Sommerfelt; Harbrecht, Helmut; Frediani, Luca
2015-12-21
The simplicity of dielectric continuum models has made them a standard tool in almost any Quantum Chemistry (QC) package. Despite being intuitive from a physical point of view, the actual electrostatic problem at the cavity boundary is challenging: the underlying boundary integral equations depend on singular, long-range operators. The parametrization of the cavity boundary should be molecular-shaped, smooth and differentiable. Even the most advanced implementations, based on the integral equation formulation (IEF) of the polarizable continuum model (PCM), generally lead to working equations which do not guarantee convergence to the exact solution and/or might become numerically unstable in the limit of large refinement of the molecular cavity (small tesserae). This is because they generally make use of a surface parametrization with cusps (interlocking spheres) and employ collocation methods for the discretization (point charges). Wavelets on a smooth cavity are an attractive alternative to consider: for the operators involved, they lead to highly sparse matrices and precise error control. Moreover, by making use of a bilinear basis for the representation of operators and functions on the cavity boundary, all equations can be differentiated to enable the computation of geometrical derivatives. In this contribution, we present our implementation of the IEFPCM with bilinear wavelets on a smooth cavity boundary. The implementation has been carried out in our module PCMSolver and interfaced with LSDalton, demonstrating the accuracy of the method both for the electrostatic solvation energy and for linear response properties. In addition, the implementation in a module makes our framework readily available to any QC software with minimal effort. PMID:26256401
Bernard, Véronique(Institut de Physique Nucléaire, CNRS/Univ. Paris-Sud 11 (UMR 8608), Orsay Cedex, F-91406, France); Kaiser, Norbert; Schmidt, Armin; Meißner, Ulf-G.
1993-01-01
We calculate the nucleons' electromagnetic polarizabilities in heavy baryon chiral perturbation theory including all terms to order ${\\cal O} (q^4)$. The chiral prediction of the electric polarizabilities for the neutron and the proton are in good agreement with the data. In the case of the magnetic polarizabilities the big positive contribution from the $\\Delta(1232)$ resonance is largely cancelled by a non--analytic loop contribution of the $\\ln M_\\pi$ type. This novel effect helps to under...
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.
Bernard, V; Schmidt, A; Meißner, Ulf G; Kaiser, Norbert; Schmidt, Armin; Mei{\\ss}ner, Ulf-G.
1993-01-01
We calculate the nucleons' electromagnetic polarizabilities in heavy baryon chiral perturbation theory including all terms to order ${\\cal O} (q^4)$. The chiral prediction of the electric polarizabilities for the neutron and the proton are in good agreement with the data. In the case of the magnetic polarizabilities the big positive contribution from the $\\Delta(1232)$ resonance is largely cancelled by a non--analytic loop contribution of the $\\ln M_\\pi$ type. This novel effect helps to understand the rather small empirical value of the nucleons' magnetic polarizability.
Anisotropic optical trapping of ultracold erbium atoms
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...
UXO detection and identification based on intrinsic target polarizabilities: A case history
Energy Technology Data Exchange (ETDEWEB)
Gasperikova, E.; Smith, J.T.; Morrison, H.F.; Becker, A.; Kappler, K.
2008-07-15
Electromagnetic induction data parameterized in time dependent object intrinsic polarizabilities allow discrimination of unexploded ordnance (UXO) from false targets (scrap metal). Data from a cart-mounted system designed for discrimination of UXO with 20 mm to 155 mm diameters are used. Discrimination of UXO from irregular scrap metal is based on the principal dipole polarizabilities of a target. A near-intact UXO displays a single major polarizability coincident with the long axis of the object and two equal smaller transverse polarizabilities, whereas metal scraps have distinct polarizability signatures that rarely mimic those of elongated symmetric bodies. Based on a training data set of known targets, object identification was made by estimating the probability that an object is a single UXO. Our test survey took place on a military base where both 4.2-inch mortar shells and scrap metal were present. The results show that we detected and discriminated correctly all 4.2-inch mortars, and in that process we added 7%, and 17%, respectively, of dry holes (digging scrap) to the total number of excavations in two different survey modes. We also demonstrated a mode of operation that might be more cost effective than the current practice.
Optical basicity and polarizability for copper-zinc doped sol-gel glasses
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.
Spin precession in anisotropic cosmologies
Energy Technology Data Exchange (ETDEWEB)
Kamenshchik, A.Yu. [Universita di Bologna, Dipartimento di Fisica e Astronomia, Bologna (Italy); L. D. Landau Institute for Theoretical Physics, Moscow (Russian Federation); INFN, Bologna (Italy); Teryaev, O.V. [Joint Institute for Nuclear Research, Bogoliubov Laboratory of Theoretical Physics, Dubna (Russian Federation); Lomonosov Moscow State University, Moscow (Russian Federation)
2016-05-15
We consider the precession of a Dirac particle spin in some anisotropic Bianchi universes. This effect is present already in the Bianchi-I universe. We discuss in some detail the geodesics and the spin precession for both the Kasner and the Heckmann-Schucking solutions. In the Bianchi-IX universe the spin precession acquires the chaotic character due to the stochasticity of the oscillatory approach to the cosmological singularity. The related helicity flip of fermions in the very early universe may produce the sterile particles contributing to dark matter. (orig.)
Anisotropic and nonlinear optical waveguides
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
New charged anisotropic compact models
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.
Remarks on inhomogeneous anisotropic cosmology
Kaya, Ali
2016-08-01
Recently a new no-global-recollapse argument was given for some inhomogeneous and anisotropic cosmologies that utilizes surface deformation by the mean curvature flow. In this paper we discuss important properties of the mean curvature flow of spacelike surfaces in Lorentzian manifolds. We show that singularities may form during cosmic evolution, and the theorems forbidding the global recollapse lose their validity. The time evolution of the spatial scalar curvature that may kinematically prevent the recollapse is determined in normal coordinates, which shows the impact of inhomogeneities explicitly. Our analysis indicates a caveat in numerical solutions that give rise to inflation.
Free energy simulations with the AMOEBA polarizable force field and metadynamics on GPU platform.
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.
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)
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...
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.
Electromagnetism on anisotropic fractal media
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.
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.
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.
Dipole spin polarizabilities and gyrations of spin-1 particles in the Duffin-Kemmer-Petiau formalism
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.
Active Vector Separation Using Induced Charge Electro-osmosis with Polarizable Obstacle Arrays
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.
Bystritskiy, Yu M; Pervushin, V N; Volkov, M K
2009-01-01
The charge pion polarizability is calculated in the Nambu-Jona-Lasinio model, where the quark loops (in the mean field approximation) and the meson loops (in the $1/N_c$ approximation) are taken into account. We show that quark loop contribution dominates, because the meson loops strongly conceal each other. The sigma-pole contribution $(m^2_\\sigma-t)^{-1}$ plays the main role and contains strong t-dependence of the effective pion polarizability at the region $|t|\\geq 4M_\\pi^2$. Possibilities of experimental test of this sigma-pole effect in the reaction of Coulomb Nuclear Scattering are estimated for the COMPASS experiment.
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.
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.
ANISOTROPIC BIQUADRATIC ELEMENT WITH SUPERCLOSE RESULT
Institute of Scientific and Technical Information of China (English)
Dongyang SHI; Shipeng MAO; Hui LIANG
2006-01-01
The main aim of this paper is to study the convergence of biquadratic finite element for the second order problem on anisotropic meshes. By using some novel approaches and techniques, the optimal error estimates are obtained. At the same time, the anisotropic superclose results are also achieved. Furthermore, the numerical results are given to demonstrate our theoretical analysis.
Efficient Wavefield Extrapolation In Anisotropic Media
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.
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)
Designing Anisotropic Inflation with Form Fields
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.
Designing anisotropic inflation with form fields
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.
Energy Technology Data Exchange (ETDEWEB)
Parmar, Payal, E-mail: payal.parmar@wsu.edu, E-mail: kipeters@wsu.edu, E-mail: auclark@wsu.edu; Peterson, Kirk A., E-mail: payal.parmar@wsu.edu, E-mail: kipeters@wsu.edu, E-mail: auclark@wsu.edu [Department of Chemistry, Washington State University, Pullman, Washington 99164 (United States); Clark, Aurora E., E-mail: payal.parmar@wsu.edu, E-mail: kipeters@wsu.edu, E-mail: auclark@wsu.edu [Department of Chemistry, Washington State University, Pullman, Washington 99164 (United States); Material Science and Engineering Program, Washington State University, Pullman, Washington 99164 (United States)
2014-12-21
The parallel components of static electric dipole polarizabilities have been calculated for the lowest lying spin-orbit states of the penta- and hexavalent oxidation states of the actinides (An) U, Np, and Pu, in both their atomic and molecular diyl ion forms (An{sup 5+/6+} and AnO{sub 2}{sup +/2+}) using the numerical finite-field technique within a four-component relativistic framework. The four-component Dirac-Hartree-Fock method formed the reference for MP2 and CCSD(T) calculations, while multireference Fock space coupled-cluster (FSCC), intermediate Hamiltonian Fock space coupled-cluster (IH-FSCC) and Kramers restricted configuration interaction (KRCI) methods were used to incorporate additional electron correlation. It is observed that electron correlation has significant (∼5 a.u.{sup 3}) impact upon the parallel component of the polarizabilities of the diyls. To the best of our knowledge, these quantities have not been previously reported and they can serve as reference values in the determination of various electronic and response properties (for example intermolecular forces, optical properties, etc.) relevant to the nuclear fuel cycle and material science applications. The highest quality numbers for the parallel components (α{sub zz}) of the polarizability for the lowest Ω levels corresponding to the ground electronic states are (in a.u.{sup 3}) 44.15 and 41.17 for UO{sub 2}{sup +} and UO{sub 2}{sup 2+}, respectively, 45.64 and 41.42 for NpO{sub 2}{sup +} and NpO{sub 2}{sup 2+}, respectively, and 47.15 for the PuO{sub 2}{sup +} ion.
Głaz, Waldemar; Bancewicz, Tadeusz; Godet, Jean-Luc; Gustafsson, Magnus; Haskopoulos, Anastasios; Maroulis, George
2016-07-21
A comprehensive study is presented of many aspects of the depolarized anisotropic collision induced (CI) component of light scattered by weakly bound compounds composed of a dihydrogen molecule and a rare gas (Rg) atom, H2-Rg. The work continues a series of earlier projects marking the revival of interest in linear light scattering following the development of new highly advanced tools of quantum chemistry and other theoretical, computational, and experimental means of spectral analyses. Sophisticated ab initio computing procedures are applied in order to obtain the anisotropic polarizability component's dependence on the H2-Rg geometry. These data are then used to evaluate the CI spectral lines for all types of Rg atoms ranging from He to Xe (Rn excluded). Evolution of the properties of CI spectra with growing polarizability/masses of the complexes studied is observed. Special attention is given to the heaviest, Kr and Xe based, scatterers. The influence of specific factors shaping the spectral lines (e.g., bound and metastable contribution, potential anisotropy) is discussed. Also the share of pressure broadened allowed rotational transitions in the overall spectral profile is taken into account and the extent to which it is separable from the pure CI contribution is discussed. We finish with a brief comparison between the obtained results and available experimental data. PMID:27448883
Głaz, Waldemar; Bancewicz, Tadeusz; Godet, Jean-Luc; Gustafsson, Magnus; Haskopoulos, Anastasios; Maroulis, George
2016-07-01
A comprehensive study is presented of many aspects of the depolarized anisotropic collision induced (CI) component of light scattered by weakly bound compounds composed of a dihydrogen molecule and a rare gas (Rg) atom, H2-Rg. The work continues a series of earlier projects marking the revival of interest in linear light scattering following the development of new highly advanced tools of quantum chemistry and other theoretical, computational, and experimental means of spectral analyses. Sophisticated ab initio computing procedures are applied in order to obtain the anisotropic polarizability component's dependence on the H2-Rg geometry. These data are then used to evaluate the CI spectral lines for all types of Rg atoms ranging from He to Xe (Rn excluded). Evolution of the properties of CI spectra with growing polarizability/masses of the complexes studied is observed. Special attention is given to the heaviest, Kr and Xe based, scatterers. The influence of specific factors shaping the spectral lines (e.g., bound and metastable contribution, potential anisotropy) is discussed. Also the share of pressure broadened allowed rotational transitions in the overall spectral profile is taken into account and the extent to which it is separable from the pure CI contribution is discussed. We finish with a brief comparison between the obtained results and available experimental data.
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.)
Warm Anisotropic Inflationary Universe Model
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.
Anisotropic scaling of magnetohydrodynamic turbulence
Horbury, T S; Oughton, S
2008-01-01
We present a quantitative estimate of the anisotropic power and scaling of magnetic field fluctuations in inertial range magnetohydrodynamic turbulence, using a novel wavelet technique applied to spacecraft measurements in the solar wind. We show for the first time that, when the local magnetic field direction is parallel to the flow, the spacecraft-frame spectrum has a spectral index near 2. This can be interpreted as the signature of a population of fluctuations in field-parallel wavenumbers with a $k_{\\parallel}^{-2}$ spectrum but is also consistent with the presence of a "critical balance" style turbulent cascade. We also find, in common with previous studies, that most of the power is contained in wavevectors at large angles to the local magnetic field and that this component of the turbulence has a spectral index of 5/3.
Gravitational baryogenesis after anisotropic inflation
Fukushima, Mitsuhiro; Mizuno, Shuntaro; Maeda, Kei-ichi
2016-05-01
The gravitational baryogensis may not generate a sufficient baryon asymmetry in the standard thermal history of the Universe when we take into account the gravitino problem. Hence, it has been suggested that anisotropy of the Universe can enhance the generation of the baryon asymmetry through the increase of the time change of the Ricci scalar curvature. We study the gravitational baryogenesis in the presence of anisotropy, which is produced at the end of an anisotropic inflation. Although we confirm that the generated baryon asymmetry is enhanced compared with the original isotropic cosmological model, taking into account the constraint on the anisotropy by the recent CMB observations, we find that it is still difficult to obtain the observed baryon asymmetry only through the gravitational baryogenesis without suffering from the gravitino problem.
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...
Gravitational Baryogenesis after Anisotropic Inflation
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.
The Anisotropic Geometrodynamics For Cosmology
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.
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
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.
Energy Technology Data Exchange (ETDEWEB)
Kremer, D.; Rachet, F.; Chrysos, M., E-mail: michel.chrysos@univ-angers.fr [LUNAM Université, Université d’Angers, CNRS UMR 6200, Laboratoire MOLTECH-Anjou, 2 Bd Lavoisier, 49045 Angers (France)
2014-01-21
Long known as a fully polarized band with a near vanishing depolarization ratio [η{sub s} = 0.05, W. Holzer and R. Ouillon, Chem. Phys. Lett. 24, 589 (1974)], the 2ν{sub 5} Raman overtone of SF{sub 6} has so far been considered as of having a prohibitively weak anisotropic spectrum [D. P. Shelton and L. Ulivi, J. Chem. Phys. 89, 149 (1988)]. Here, we report the first anisotropic spectrum of this overtone, at room temperature and for 13 gas densities ranging between 2 and 27 amagat. This spectrum is 10 times broader and 50 times weaker than the isotropic counterpart of the overtone [D. Kremer, F. Rachet, and M. Chrysos, J. Chem. Phys. 138, 174308 (2013)] and its profile much more sensitive to pressure effects than the profile of the isotropic spectrum. From our measurements an accurate value for the anisotropy matrix-element |〈000020|Δα|000000〉| was derived and this value was found to be comparable to that of the mean-polarizability ((000020), α{sup ¯} (000000)). Among other conclusions our study offers compelling evidence that, in Raman spectroscopy, highly polarized bands or tiny depolarization ratios are not necessarily incompatible with large polarizability anisotropy transition matrix-elements. Our findings and the way to analyze them suggest that new strategies should be developed on the basis of the complementarity inherent in independent incoherent Raman experiments that run with two different incident-beam polarizations, and on concerted efforts to ab initio calculate accurate data for first and second polarizability derivatives. Values for these derivatives are still rarities in the literature of SF{sub 6}.
Finite volume effects on the electric polarizability of neutral hadrons in lattice QCD
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.
Seldam, C.A. ten; Groot, S.R. de
1952-01-01
From Jensen's and Gombás' modification of the statistical Thomas-Fermi atom model, a theory for compressed atoms is developed by changing the boundary conditions. Internal kinetic energy and polarizability of argon are calculated as functions of pressure. At 1000 atm. an internal kinetic energy of a
The static electric polarizability of a particle bound by a finite potential well
Maize, M A
2010-01-01
In this paper we derive an expression for the static electric polarizability of a particle bound by a finite potential well without the explicit use of the continuum states in our calculations. This will be accomplished by employing the elegant Dalgarno-Lewis perturbative technique.
NEW PHASES IN AN EXTENDED HUBBARD-MODEL EXPLICITLY INCLUDING ATOMIC POLARIZABILITIES
van den Brink, J.; Meinders, M.B J; Lorenzana, J.; Eder, R; Sawatzky, G.A
1995-01-01
We consider the influence of a nearest-neighbor Coulomb interaction in an extended Hubbard model and introduce a new interaction term which simulates atomic polarizabilities. This has the effect of screening the on-site Coulomb interaction for charged excitations, unlike a neighbor Coulomb interacti
DEFF Research Database (Denmark)
List, Nanna Holmgaard; Coriani, Sonia; Kongsted, Jacob;
2014-01-01
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 specif...
The Dynamic Electric Polarizability of a Particle Bound by a Double Delta Potential
Maize, M. A.; Smetanka, J. J.
2008-01-01
In this paper we derive an expression for the dynamic electric polarizability of a particle bound by a double delta potential for frequencies below and above the absolute value of the particle's ground state energy. The derived expression will be used to study some of the fundamental features of the system and its representation of real systems.…
DEFF Research Database (Denmark)
Gan, Shiyu; Zhou, Min; Zhang, Jingdong;
2013-01-01
An electrochemical system composed of two polarizable interfaces (the metallic electrode|water and water|ionic liquid interfaces), namely two‐polarized‐interface (TPI) technique, has been proposed to explore the ion transfer processes between water and moderately hydrophobic ionic liquids (W|mIL)...
Dynamical polarizability of graphene irradiated by circularly polarized ac electric fields
DEFF Research Database (Denmark)
Busl, Maria; Platero, Gloria; Jauho, Antti-Pekka
2012-01-01
We examine the low-energy physics of graphene in the presence of a circularly polarized electric field in the terahertz regime. Specifically, we derive a general expression for the dynamical polarizability of graphene irradiated by an ac electric field. Several approximations are developed that a...
Relativistic coupled-cluster studies of dipole polarizabilities in closed-shell atoms
Sahoo, B. K.; Das, B. P.
2008-01-01
We investigate the role of electron correlation effects in the electric-dipole polarizabilities of the ground states of the alkaline earth metals, helium, and ytterbium by employing the relativistic coupled-cluster (RCC) theory. These effects are incorporated via the residual Coulomb interaction to
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
On the theory of electric double layer with explicit account of a polarizable co-solvent.
Budkov, Yu A; Kolesnikov, A L; Kiselev, M G
2016-05-14
We present a continuation of our theoretical research into the influence of co-solvent polarizability on a differential capacitance of the electric double layer. We formulate a modified Poisson-Boltzmann theory, using the formalism of density functional approach on the level of local density approximation taking into account the electrostatic interactions of ions and co-solvent molecules as well as their excluded volume. We derive the modified Poisson-Boltzmann equation, considering the three-component symmetric lattice gas model as a reference system and minimizing the grand thermodynamic potential with respect to the electrostatic potential. We apply present modified Poisson-Boltzmann equation to the electric double layer theory, showing that accounting for the excluded volume of co-solvent molecules and ions slightly changes the main result of our previous simplified theory. Namely, in the case of small co-solvent polarizability with its increase under the enough small surface potentials of electrode, the differential capacitance undergoes the significant growth. Oppositely, when the surface potential exceeds some threshold value (which is slightly smaller than the saturation potential), the increase in the co-solvent polarizability results in a differential capacitance decrease. However, when the co-solvent polarizability exceeds some threshold value, its increase generates a considerable enhancement of the differential capacitance in a wide range of surface potentials. We demonstrate that two qualitatively different behaviors of the differential capacitance are related to the depletion and adsorption of co-solvent molecules at the charged electrode. We show that an additive of the strongly polarizable co-solvent to an electrolyte solution can shift significantly the saturation potential in two qualitatively different manners. Namely, a small additive of strongly polarizable co-solvent results in a shift of saturation potential to higher surface potentials. On
On the theory of electric double layer with explicit account of a polarizable co-solvent
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
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.
Champagne, Benoît; Mosley, David H.; Vračko, Marjan; André, Jean-Marie
1995-08-01
Ab initio calculations of the static longitudinal polarizability of different molecular hydrogen model chains have been carried out at different levels of approximation to investigate the effects of including electron correlation as well as the variation of these effects as a function of the bond-length alternation of the systems. First, the coupled and uncoupled Hartree-Fock schemes have been employed. To assess the electron-correlation effects, the size-consistent Mo/ller-Plesset treatments limited to second (MP2), third (MP3), and fourth (MP4) order in electron-electron interactions, as well as the coupled-cluster techniques including all double substitutions (CCD), all single and double substitutions (CCSD), and all single and double substitutions with a perturbational estimate of the connected triple excitations [CCSD(T)] have been used. Within the MP4 treatment, a decomposition of the electron-correlation corrections according to the different classes of substitutions and different order highlights the relatively greater importance of the double substitutions at second and third orders. The main findings are that (i) the coupled Hartree-Fock (CHF) technique overestimates the asymptotic static longitudinal polarizability per unit cell for the three types of H2 chains under investigation; (ii) larger basis sets have to be employed when including electron correlation effects, otherwise, the correction is overestimated; (iii) these basis-set effects on the electron-correlation correction are enhanced in the case of the less alternating chains; (iv) using a sufficiently large atomic basis set, at the Mo/ller-Plesset or CCSD(T) levels, the more conjugated the chains, the less the relative magnitude of the electron-correlation correction to the CHF value, whereas using the CCD and CCSD techniques, these relative electron-correlation corrections slightly increase in the case of the less alternating molecular hydrogen chains; and (v) the more conjugated the systems
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.
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.
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.
Anisotropic surface tension of buckled fluid membrane
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...
Theory of Compton scattering by anisotropic electrons
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...
Anisotropic rectangular metric for polygonal surface remeshing
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.
Rainbow metric from quantum gravity: anisotropic cosmology
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...
Anisotropic cosmological solutions in massive vector theories
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...
Anisotropic Transport Properties of Complex Metallic Alloys
Smontara, Ana; Dolinšek, Janez
2010-01-01
Anisotropic transport properties (electrical resistivity, ρ, and thermal conductivity, κ) of the Y-phase Al-Ni-Co, o-Al13Co4 and Al4(Cr,Fe) complex metallic alloys were investigated. They belong to the class of decagonal approximant phases with stacked-layer crystallographic structure and allowed us to study the evolution of anisotropic transport properties with increasing structural complexity and the unit cell size.
Anisotropic Stars: Exact Solutions and Stability
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...
Anisotropic diffusion-limited aggregation.
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
Anisotropic pressure and hyperons in neutron stars
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.
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
Alparone, Andrea
2013-01-01
Static and frequency-dependent electronic (hyper)polarizabilities of the dimethylnaphthalene (DMN) isomers were computed in vacuum using the Coulomb-attenuating Density Functional Theory method. The nonlinear optical Second Harmonic Generation (SHG) and Electro-Optical Pockels Effect (EOPE) were investigated at the characteristic Nd:YAG laser wavelength of 1064 nm. The response electric properties especially the longitudinal polarizability, polarizability anisotropy, and first-order hyperpolarizability are significantly affected by the position of the methyl groups. The SHG and EOPE techniques can be potentially useful to discriminate the α,α-DMN isomers (2,6-DMN analysis calculations. The predicted polarizabilities exhibit good linear relationships with the experimental first-order biomass-normalized rate coefficient, a physicochemical property connected to the rates of biodegradation processes of polycyclic aromatic hydrocarbons.
Minter, Stephen; Chiao, Raymond
2007-01-01
Stable electrostatic levitation and trapping of a neutral, polarizable object by a charged ring is shown to be theoretically impossible. Earnshaw's Theorem precludes the existence of such a stable, neutral particle trap.
GROMOS polarizable charge-on-spring models for liquid urea: COS/U and COS/U2
Energy Technology Data Exchange (ETDEWEB)
Lin, Zhixiong; Bachmann, Stephan J.; Gunsteren, Wilfred F. van, E-mail: wfvgn@igc.phys.chem.ethz.ch [Laboratory of Physical Chemistry, Swiss Federal Institute of Technology, ETH, 8093 Zürich (Switzerland)
2015-03-07
Two one-site polarizable urea models, COS/U and COS/U2, based on the charge-on-spring model are proposed. The models are parametrized against thermodynamic properties of urea-water mixtures in combination with the polarizable COS/G2 and COS/D2 models for liquid water, respectively, and have the same functional form of the inter-atomic interaction function and are based on the same parameter calibration procedure and type of experimental data as used to develop the GROMOS biomolecular force field. Thermodynamic, dielectric, and dynamic properties of urea-water mixtures simulated using the polarizable models are closer to experimental data than using the non-polarizable models. The COS/U and COS/U2 models may be used in biomolecular simulations of protein denaturation.
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...
Analytic ab initio-based molecular interaction potential for the BrOṡH2O complex
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.
Sauer, Stephan P. A.; Paidarová, Ivana; Čársky, Petr; Čurík, Roman
2016-05-01
In this paper we present calculations of the static polarizability and its derivatives for the adamantane molecule carried out at the density functional theory level using the B3LYP exchange-correlation functional and Sadlej's polarized valence triple zeta basis set. It is shown that the polarizability tensor is necessary to correct long-range behavior of DFT functionals used in electron-molecule scattering calculations. The impact of such a long-range correction is demonstrated on elastic and vibrationally inelastic electron collisions with adamantane, a molecule representing a large polyatomic target for electron scattering calculations. Contribution to the Topical Issue "Advances in Positron and Electron Scattering", edited by Paulo Limao-Vieira, Gustavo Garcia, E. Krishnakumar, James Sullivan, Hajime Tanuma and Zoran Petrovic.
Exploring the Dipole Polarizability of $^{11}$Li at REX-ISOLDE
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.
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...
Placidi, Luca; Seddik, Hakime; Faria, Sergio H
2009-01-01
A complete theoretical presentation of the CAFFE model (Continuum-mechanical, Anisotropic Flow model, based on an anisotropic Flow Enhancement factor) is given. The CAFFE model is an application of the theory of mixtures with continuous diversity for the case of large ice masses in which the induced anisotropy can not be neglected. The anisotropic response of the material is considered via a simple anisotropic generalization of Glen's flow law based on a scalar anisotropic enhancement factor. Such an enhancement factor depends upon the orientation mass density, that corresponds to the distribution of lattice orientations or simply to the orientation distribution function. The evolution of anisotropy is assumed to be modeled by the evolution of the orientation mass density, that is governed by the balance of mass of the present mixture with continuous diversity and explicitly depends upon four distinct effects interpreted, respectively, with grain rotation, local rigid body rotation, grain boundary migration (...
Polarizability and Absorption of Small Conducting Particles in a Time-Varying Electromagnetic Field
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...
Quantum control design by Lyapunov trajectory tracking for dipole and polarizability coupling
Coron, Jean-Michel; Grigoriu, Andreea; Lefter, Cătălin; Turinici, Gabriel
2009-10-01
In this paper we analyze the Lyapunov trajectory tracking of the Schrödinger equation for a coupling control operator containing both a linear (dipole) and a quadratic (polarizability) term. We show numerically that the contribution of the quadratic part cannot be exploited by standard trajectory tracking tools and propose two improvements: discontinuous feedback and periodic (time-dependent) feedback. For both cases we present theoretical results and support them by numerical illustrations.
Quantum control design by Lyapunov trajectory tracking for dipole and polarizability coupling
Energy Technology Data Exchange (ETDEWEB)
Coron, Jean-Michel [Laboratoire Jacques-Louis Lions, Universite Pierre et Marie Curie, 175 rue du Chevaleret 75013 Paris, France et Institut Universitaire de France (France); Grigoriu, Andreea; Turinici, Gabriel [CEREMADE, Universite Paris Dauphine, Place du Marechal De Lattre De Tassigny, 75016, Paris (France); Lefter, Catalin [Faculty of Mathematics, University ' Alexandru Ioan Cuza' , Bd. Carol I Nr. 11, 700506, Iasi (Romania)], E-mail: coron@ann.jussieu.fr, E-mail: grigoriu@ceremade.dauphine.fr, E-mail: catalin.lefter@uaic.ro, E-mail: gabriel.turinici@dauphine.fr
2009-10-15
In this paper we analyze the Lyapunov trajectory tracking of the Schroedinger equation for a coupling control operator containing both a linear (dipole) and a quadratic (polarizability) term. We show numerically that the contribution of the quadratic part cannot be exploited by standard trajectory tracking tools and propose two improvements: discontinuous feedback and periodic (time-dependent) feedback. For both cases we present theoretical results and support them by numerical illustrations.
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...
Radiation of a neutral polarizable particle moving uniformly through a thermal radiation field
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...
A uniformly moving polarizable particle in a thermal radiation field with arbitrary spin direction
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.
Nucleon electric polarizability in soliton models and the role of the seagull terms
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.
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%.
A new discretization for the polarizable continuum model within the domain decomposition paradigm
Stamm, Benjamin; Cancès, Eric; Lipparini, Filippo; Maday, Yvon
2016-02-01
We present a new algorithm to solve the polarizable continuum model equation in a framework compatible with the strategy previously developed by us for the conductor-like screening model based on Schwarz's domain decomposition method (ddCOSMO). The new discretization is systematically improvable and is fully consistent with ddCOSMO so that it reproduces ddCOSMO results for large dielectric constants.
Measurements of the Proton Spin Polarizabilities with Double-Polarized Compton Scattering
Martel, P P; Aguar-Bartolome, P; Ahrens, J; Akondi, C S; Annand, J R M; Arends, H J; Barnes, W; Beck, R; Bernstein, A; Borisov, N; Braghieri, A; Briscoe, W J; Cherepnya, S; Collicott, C; Costanza, S; Denig, A; Dieterle, M; Downie, E J; Fil'kov, L V; Garni, S; Glazier, D I; Gradl, W; Gurevich, G; Barrientos, P Hall; Hamilton, D; Hornidge, D; Howdle, D; Huber, G M; Jude, T C; Kaeser, A; Kashevarov, V L; Keshelashvili, I; Kondratiev, R; Korolija, M; Krusche, B; Lazarev, A; Lisin, V; Livingston, K; MacGregor, I J D; Mancell, J; Manley, D M; Meyer, W; Middleton, D G; Mushkarenkov, A; Nefkens, B M K; Neganov, A; Nikolaev, A; Oberle, M; Spina, H Ortega; Ostrick, M; Ott, P; Otte, P B; Oussena, B; Pedroni, P; Polonski, A; Polyansky, V; Prakhov, S; Rajabi, A; Reicherz, G; Rostomyan, T; Sarty, A; Schrauf, S; Schumann, S; Sikora, M H; Starostin, A; Steffen, O; Strakovsky, I I; Strub, T; Supek, I; Thiel, M; Tiator, L; Thomas, A; Unverzagt, M; Usov, Y; Watts, D P; Witthauer, L; Werthmüller, D; Wolfes, M
2014-01-01
The spin polarizabilities of the nucleon describe how the spin of the nucleon responds to an incident polarized photon. The most model-independent way to measure the nucleon spin polarizabilities is through polarized Compton scattering. Double-polarized Compton scattering asymmetries on the proton were measured in the $\\Delta(1232)$ region using circularly polarized incident photons and a transversely polarized proton target at the Mainz Microtron. Fits to asymmetry data were performed using a dispersion model calculation and a baryon chiral perturbation theory calculation, and a separation of all four proton spin polarizabilities in the multipole basis was achieved. The analysis based on a dispersion model calculation yields $\\gamma_{E1E1} = -3.5 \\pm 1.2$, $\\gamma_{M1M1}= 3.16 \\pm 0.85$, $\\gamma_{E1M2} = -0.7 \\pm 1.2$, and $\\gamma_{M1E2} = 1.99 \\pm 0.29$, in units of $10^{-4}$ fm$^4$.
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
Communication: Polarizable polymer chain under external electric field in a dilute polymer solution
Budkov, Yu. A.; Kolesnikov, A. L.; Kiselev, M. G.
2015-11-01
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
Electric quadrupole polarizabilities of nuclear magnetic shielding in some small molecules
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.
International Nuclear Information System (INIS)
Casimir friction between a polarizable particle and a semi-infinite space is a delicate physical phenomenon, as it concerns the interaction between a microscopic quantum particle and a semi-infinite reservoir. Not unexpectedly, results obtained in the past about the friction force obtained via different routes are sometimes, at least apparently, wildly different from each other. Recently, we considered the Casimir friction force for two dielectric semi-infinite plates moving parallel to each other Høye and Brevik (2014 Eur. Phys. J. D 68 61), and managed to get essential agreement with results obtained by Pendry (1997 J. Phys.: Condens. Matter 9 10301), Volokitin and Persson (2007 Rev. Mod. Phys. 79 1291), and Barton (2011 New J. Phys. 13 043023; 2011 J. Phys.: Condens. Matter 23 335004). Our method was based upon use of the Kubo formalism. In the present paper we focus on the interaction between a polarizable particle and a dielectric half-space again, and calculate the friction force using the same basic method as before. The new ingredient in the present analysis is that we take into account radiative damping, and derive the modifications thereof. Some comparisons are also made with works from others. Essential agreement with the results of Intravaia, Behunin, and Dalvit can also be achieved using the modification of the atomic polarizability by the metallic plate. (paper)
Measurement of the pi^+ meson polarizabilities via the gamma p->gamma pi^+ n reaction
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
Saha, Surajit; Ghosh, Manas
2016-02-01
We perform a rigorous analysis of the profiles of a few diagonal and off-diagonal components of linear ( α xx , α yy , α xy , and α yx ), first nonlinear ( β xxx , β yyy , β xyy , and β yxx ), and second nonlinear ( γ xxxx , γ yyyy , γ xxyy , and γ yyxx ) polarizabilities of quantum dots exposed to an external pulsed field. Simultaneous presence of multiplicative white noise has also been taken into account. The quantum dot contains a dopant represented by a Gaussian potential. The number of pulse and the dopant location have been found to fabricate the said profiles through their interplay. Moreover, a variation in the noise strength also contributes evidently in designing the profiles of above polarizability components. In general, the off-diagonal components have been found to be somewhat more responsive to a variation of noise strength. However, we have found some exception to the above fact for the off-diagonal β yxx component. The study projects some pathways of achieving stable, enhanced, and often maximized output of linear and nonlinear polarizabilities of doped quantum dots driven by multiplicative noise.
Anisotropic thermal conductivity of magnetic fluids
Institute of Scientific and Technical Information of China (English)
Xiaopeng Fang; Yimin Xuan; Qiang Li
2009-01-01
Considering the forces acting on the particles and the motion of the particles, this study uses a numerical simulation to investigate the three-dimensional microstructure of the magnetic fluids in the presence of an external magnetic field. A method is proposed for predicting the anisotropic thermal conductivity of magnetic fluids. By introducing an anisotropic structure parameter which characterizes the non-uniform distribution of particles suspended in the magnetic fluids, the traditional Maxwell formula is modified and extended to calculate anisotropic thermal conductivity of the magnetic fluids. The results show that in the presence of an external magnetic field the magnetic nanoparticles form chainlike clusters along the direction of the external magnetic field, which leads to the fact that the thermal conduc-tivity of the magnetic fluid along the chain direction is bigger than that along other directions. The thermal conductivity of the magnetic fluids presents an anisotropic feature. With the increase of the magnetic field strength the chainlike clusters in the magnetic fluid appear to be more obvious, so that the anisotropic feature of heat conduction in the fluids becomes more evident.
Effective medium theory for anisotropic metamaterials
Zhang, Xiujuan
2015-01-20
Materials with anisotropic material parameters can be utilized to fabricate many fascinating devices, such as hyperlenses, metasolids, and one-way waveguides. In this study, we analyze the effects of geometric anisotropy on a two-dimensional metamaterial composed of a rectangular array of elliptic cylinders and derive an effective medium theory for such a metamaterial. We find that it is possible to obtain a closed-form analytical solution for the anisotropic effective medium parameters, provided the aspect ratio of the lattice and the eccentricity of the elliptic cylinder satisfy certain conditions. The derived effective medium theory not only recovers the well-known Maxwell-Garnett results in the quasi-static regime, but is also valid beyond the long-wavelength limit, where the wavelength in the host medium is comparable to the size of the lattice so that previous anisotropic effective medium theories fail. Such an advance greatly broadens the applicable realm of the effective medium theory and introduces many possibilities in the design of structures with desired anisotropic material characteristics. A real sample of a recently theoretically proposed anisotropic medium, with a near-zero index to control the flux, is achieved using the derived effective medium theory, and control of the electromagnetic waves in the sample is clearly demonstrated.
Anisotropic matching principle for the hydrodynamic expansion
Tinti, Leonardo
2016-10-01
Following the recent success of anisotropic hydrodynamics, I propose here a new, general prescription for the hydrodynamic expansion around an anisotropic background. The anisotropic distribution fixes exactly the complete energy-momentum tensor, just like the effective temperature fixes the proper energy density in the ordinary expansion around local equilibrium. This means that momentum anisotropies are already included at the leading order, allowing for large pressure anisotropies without the need of a next-to-leading-order treatment. The first moment of the Boltzmann equation (local four-momentum conservation) provides the time evolution of the proper energy density and the four-velocity. Differently from previous prescriptions, the dynamic equations for the pressure corrections are not derived from the zeroth or second moment of the Boltzmann equation, but they are taken directly from the exact evolution given by the Boltzmann equation. As known in the literature, the exact evolution of the pressure corrections involves higher moments of the Boltzmann distribution, which cannot be fixed by the anisotropic distribution alone. Neglecting the next-to-leading-order contributions corresponds to an approximation, which depends on the chosen form of the anisotropic distribution. I check the the effectiveness of the leading-order expansion around the generalized Romatschke-Stricklad distribution, comparing with the exact solution of the Boltzmann equation in the Bjorken limit with the collisional kernel treated in the relaxation-time approximation, finding an unprecedented agreement.
General Expression of Elastic Tensor for Anisotropic Materials
Institute of Scientific and Technical Information of China (English)
HUANG Bo
2005-01-01
In order to formulate a general expression of elastic tensor for anisotropic materials, a method of tensor derivative is used for determining relationship between fourth-order elastic tensor and second-order structure tensor that has satisfied material symmetrical conditions. From this general expression of elastic tensor, specific expressions of elastic tensor for different anisotropic materials, such as isotropic materials, transverse isotropic materials and orthogonal-anisotropic materials, can be deduced. This expression underlies the scalar description of anisotropic factors, which are used for classifying and analyzing anisotropic materials. Cubic crystals are analyzed macroscopically by means of the general expression and anisotropic factor.
Property-optimized Gaussian basis sets for molecular response calculations
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.
Theory of Compton scattering by anisotropic electrons
Poutanen, Juri
2010-01-01
Compton scattering plays an important role in various astrophysical objects such as accreting black holes and neutron stars, pulsars, and relativistic jets, clusters of galaxies as well as the early Universe. In most of the calculations it is assumed that the electrons have isotropic angular distribution in some frame. However, there are situations where the anisotropy may be significant due to the bulk motions, or anisotropic cooling by synchrotron radiation, or anisotropic source of seed soft photons. We develop here an analytical theory of Compton scattering by anisotropic distribution of electrons that can simplify significantly the calculations. Assuming that the electron angular distribution can be represented by a second order polynomial over cosine of some angle (dipole and quadrupole anisotropy), we integrate the exact Klein-Nishina cross-section over the angles. Exact analytical and approximate formulae valid for any photon and electron energies are derived for the redistribution functions describin...
Micromechanics and dislocation theory in anisotropic elasticity
Lazar, Markus
2016-01-01
In this work, dislocation master-equations valid for anisotropic materials are derived in terms of kernel functions using the framework of micromechanics. The second derivative of the anisotropic Green tensor is calculated in the sense of generalized functions and decomposed into a sum of a $1/R^3$-term plus a Dirac $\\delta$-term. The first term is the so-called "Barnett-term" and the latter is important for the definition of the Green tensor as fundamental solution of the Navier equation. In addition, all dislocation master-equations are specified for Somigliana dislocations with application to 3D crack modeling. Also the interior Eshelby tensor for a spherical inclusion in an anisotropic material is derived as line integral over the unit circle.
Anisotropic matching principle for the hydrodynamics expansion
Tinti, Leonardo
2015-01-01
Following the recent success of anisotropic hydrodynamics we propose a new, general prescription for the hydrodynamics expansion around an anisotropic background. The anisotropic distribution is fixing exactly the complete energy-momentum tensor, just like the effective temperature is fixing the proper energy density in the ordinary expansion around local equilibrium. This means that momen- tum anisotropies are already included at the leading order, allowing for large pressure anisotropies without the need of a next to leading order treatment. The first moment of the Boltzmann equation (local four-momentum conservation) provides the time evolution of the proper energy density and the four velocity. Differently from previous prescriptions, the dynamic equations for the pressure corrections are not derived from the zeroth or second moment of the Boltzmann equation, but they are taken directly from the exact evolution given by the Boltzmann equation. We check the effec- tiveness of this new approach by matching ...
Anisotropic pseudopotential for polarized dilute quantum gases
International Nuclear Information System (INIS)
An anisotropic pseudopotential arising in the context of collisions of two particles polarized by an external field is rigorously derived and its properties are investigated. Such a low-energy pseudopotential may be useful in describing collective properties of dilute quantum gases, such as molecules polarized by an electric field or metastable 3P2 atoms polarized by a magnetic field. The pseudopotential is expressed in terms of the reactance (K) matrix and derivatives of the Dirac δ function. In most applications, it may be represented as a sum of a traditional spherically symmetric contact term and an anisotropic part. The former contribution may be parametrized by a generalized scattering length. The anisotropic part of the pseudopotential may be characterized by the off-diagonal scattering length for dipolar interactions and off-diagonal scattering volume for quadrupolar interactions. The two-body matrix element of the pseudopotential in a basis of plane waves is also derived
Obtuse triangle suppression in anisotropic meshes
Sun, Feng
2011-12-01
Anisotropic triangle meshes are used for efficient approximation of surfaces and flow data in finite element analysis, and in these applications it is desirable to have as few obtuse triangles as possible to reduce the discretization error. We present a variational approach to suppressing obtuse triangles in anisotropic meshes. Specifically, we introduce a hexagonal Minkowski metric, which is sensitive to triangle orientation, to give a new formulation of the centroidal Voronoi tessellation (CVT) method. Furthermore, we prove several relevant properties of the CVT method with the newly introduced metric. Experiments show that our algorithm produces anisotropic meshes with much fewer obtuse triangles than using existing methods while maintaining mesh anisotropy. © 2011 Elsevier B.V. All rights reserved.
Quasiparticle anisotropic hydrodynamics for central collisions
Alqahtani, Mubarak; Strickland, Michael
2016-01-01
We use quasiparticle anisotropic hydrodynamics to study an azimuthally-symmetric boost-invariant quark-gluon plasma including the effects of both shear and bulk viscosities. In quasiparticle anisotropic hydrodynamics, a single finite-temperature quasiparticle mass is introduced and fit to the lattice data in order to implement a realistic equation of state. We compare results obtained using the quasiparticle method with the standard method of imposing the equation of state in anisotropic hydrodynamics and viscous hydrodynamics. Using these three methods, we extract the primordial particle spectra, total number of charged particles, and average transverse momentum for various values of the shear viscosity to entropy density ratio eta/s. We find that the three methods agree well for small shear viscosity to entropy density ratio, eta/s, but differ at large eta/s. We find, in particular, that when using standard viscous hydrodynamics, the bulk-viscous correction can drive the primordial particle spectra negative...
Gravitational stresses in anisotropic rock masses
Amadei, B.; Savage, W.Z.; Swolfs, H.S.
1987-01-01
This paper presents closed-form solutions for the stress field induced by gravity in anisotropic rock masses. These rocks are assumed to be laterally restrained and are modelled as a homogeneous, orthotropic or transversely isotropic, linearly elastic material. The analysis, constrained by the thermodynamic requirement that strain energy be positive definite, gives the following important result: inclusion of anisotropy broadens the range of permissible values of gravity-induced horizontal stresses. In fact, for some ranges of anisotropic rock properties, it is thermodynamically admissible for gravity-induced horizontal stresses to exceed the vertical stress component; this is not possible for the classical isotropic solution. Specific examples are presented to explore the nature of the gravity-induced stress field in anisotropic rocks and its dependence on the type, degree and orientation of anisotropy with respect to the horizontal ground surface. ?? 1987.
Accurate electric multipole moment, static polarizability and hyperpolarizability derivatives for N2
Maroulis, George
2003-02-01
We report accurate values of the electric moments, static polarizabilities, hyperpolarizabilities and their respective derivatives for N2. Our values have been extracted from finite-field Møller-Pleset perturbation theory and coupled cluster calculations performed with carefully designed basis sets. A large [15s12p9d7f] basis set consisting of 290 CGTF is expected to provide reference self-consistent-field values of near-Hartree-Fock quality for all properties. The Hartree-Fock limit for the mean hyperpolarizability is estimated at γ¯=715±4e4a04Eh-3 at the experimental bond length Re=2.074 32a0. Accurate estimates of the electron correlation effects were obtained with a [10s7p6d4f] basis set. Our best values are Θ=-1.1258ea02 for the quadrupole and Φ=-6.75ea04 for the hexadecapole moment, ᾱ=11.7709 and Δα=4.6074e2a02Eh-1 for the mean and the anisotropy of the dipole polarizability, C¯=41.63e2a04Eh-1 for the mean quadrupole polarizability and γ¯=927e4a04Eh-3 for the dipole hyperpolarizability. The latter value is quite close to Shelton's experimental estimate of 917±5e4a04Eh-3 [D. P. Shelton, Phys. Rev. A 42, 2578 (1990)]. The R dependence of all properties has been calculated with a [7s5p4d2f] basis set. At the CCSD(T) level of theory the dipole polarizability varies around Re as ᾱ(R)/e2a02Eh-1=11.8483+6.1758(R-Re)+0.9191(R-Re)2-0.8212(R-Re)3-0.0006(R-Re)4, Δα(R)/e2a02Eh-1=4.6032+7.0301(R-Re)+1.9340(R-Re)2-0.5708(R-Re)3+0.1949(R-Re)4. For the Cartesian components and the mean of γαβγδ, (dγzzzz/dR)e=1398, (dγxxxx/dR)e=867, (dγxxzz/dR)e=317, and (dγ¯/dR)e=994e4a03Eh-3. For the quadrupole polarizability Cαβ,γδ, we report (dCzz,zz/dR)e=19.20, (dCxz,xz/dR)e=16.55, (dCxx,xx/dR)e=10.20, and (dC¯/dR)e=23.31e2a03Eh-1. At the MP2 level of theory the components of the dipole-octopole polarizability (Eα,βγδ) and the mean dipole-dipole-octopole hyperpolarizability B¯ we have obtained (dEz,zzz/dR)e=36.71, (dEx,xxx/dR)e=-12.94e2a03Eh-1, and
Relativistic Solutions of Anisotropic Compact Objects
Paul, Bikash Chandra
2016-01-01
We present a class of new relativistic solutions with anisotropic fluid for compact stars in hydrostatic equilibrium. The interior space-time geometry considered here for compact objects are described by parameters namely, $\\lambda$, $k$, $A$, $R$ and $n$. The values of the geometrical parameters are determined here for obtaining a class of physically viable stellar models. The energy-density, radial pressure and tangential pressure are finite and positive inside the anisotropic stars. Considering some stars of known mass we present stellar models which describe compact astrophysical objects with nuclear density.
Bouncing Anisotropic Universes with Varying Constants
Barrow, John D
2013-01-01
We examine the evolution of a closed, homogeneous and anisotropic cosmology subject to a variation of the fine structure 'constant', \\alpha, within the context of the theory introduced by Bekenstein, Sandvik, Barrow and Magueijo, which generalises Maxwell's equations and general relativity. The variation of \\alpha permits an effective ghost scalar field, whose negative energy density becomes dominant at small length scales, leading to a bouncing cosmology. A thermodynamically motivated coupling which describes energy exchange between the effective ghost field and the radiation field leads to an expanding, isotropizing sequence of bounces. In the absence of entropy production we also find solutions with stable anisotropic oscillations around a static universe.
One-Dimensional Anisotropic Band Gap Structure
Institute of Scientific and Technical Information of China (English)
无
2000-01-01
The band gap structure of one-dimensional anisotropic photonic crystal has been studied by means of the transfer matrix formalism. From the analytic expressions and numeric calculations we see some general characteristics of the band gap structure of anisotropic photonic crystals, each band separates into two branches and the two branches react to polarization sensitively. In the practical case of oblique incidence, gaps move towards high frequency when the angle of incidence increases. Under some special conditions, the two branches become degenerate again.
Anisotropic Gold Nanocrystals:. Synthesis and Characterization
Stiufiuc, R.; Toderas, F.; Iosin, M.; Stiufiuc, G.
In this letter we report on successful preparation and characterization of anisotropic gold nanocrystals bio-synthesized by reduction of aqueous chloroaurate ions in pelargonium plant extract. The nanocrystals have been characterized by means of Transmission Electron Microscopy (TEM), UV-VIS absorption spectroscopy and tapping mode atomic force microscopy (TM-AFM). Using these investigation techniques, the successful formation of anisotropic single nanocrystals with the preferential growth direction along the gold (111) plane has been confirmed. The high detail phase images could give us an explanation concerning the growth mechanism of the nanocrystals.
CAVITATION BIFURCATION FOR COMPRESSIBLE ANISOTROPIC HYPERELASTIC MATERIALS
Institute of Scientific and Technical Information of China (English)
ChengChangjun; RenJiusheng
2004-01-01
The effect of material anisotropy on the bifurcation for void tormation in anisotropic compressible hyperelastic materials is examined. Numerical solutions are obtained in an anisotropic sphere, whose material is transversely isotropic in the radial direction. It is shown that the bifurcation may occur either to the right or to the left, depending on the degree of material anisotropy. The deformation and stress contribution in the sphere before cavitation are different from those after cavitation. The stability of solutions is discussed through a comparison of energy.
Anisotropic Stars: Exact Solutions and Stability
Dev, K; 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 adiabatic index smaller than the corresponding isotropic value.
Controllable underwater anisotropic oil-wetting
Energy Technology Data Exchange (ETDEWEB)
Yong, Jiale; Chen, Feng, E-mail: chenfeng@mail.xjtu.edu.cn; Yang, Qing; Farooq, Umar; Bian, Hao; Du, Guangqing; Hou, Xun [State Key Laboratory for Manufacturing System Engineering and Key Laboratory of Photonics Technology for Information of Shaanxi Province, School of Electronics and Information Engineering, Xi' an Jiaotong University, Xi' an 710049 (China)
2014-08-18
This Letter demonstrates a simple method to achieve underwater anisotropic oil-wetting using silicon surfaces with a microgroove array produced by femtosecond laser ablation. The oil contact angles along the direction perpendicular to the grooves are consistently larger than those parallel to the microgroove arrays in water because the oil droplet is restricted by the energy barrier that exists between the non-irradiated domain and the trapped water in the laser-ablated microgrooves. This underwater anisotropic oil-wetting is able to be controlled, and the anisotropy can be tuned from 0° to ∼20° by adjusting the period of the microgroove arrays.
Anisotropic nanomaterials preparation, properties, and applications
Li, Quan
2015-01-01
In this book anisotropic one-dimensional and two-dimensional nanoscale building blocks and their assembly into fascinating and qualitatively new functional structures embracing both hard and soft components are explained. Contributions from leading experts regarding important aspects like synthesis, assembly, properties and applications of the above materials are compiled into a reference book. The anisotropy, i.e. the direction-dependent physical properties, of materials is fascinating and elegant and has sparked the quest for anisotropic materials with useful properties. With such a curiosi
Baryshevsky, V. G.; Silenko, A. J.
2010-01-01
Measurement of the tensor electric and magnetic polarizabilities of the deuteron is of great interest, especially in connection with the possibilities of COSY and GSI. These polarizabilities can be measured in storage rings by the frozen spin method providing a disappearance of g-2 precession. This method will be used in the planned deuteron electric-dipole-moment experiment in storage rings. The tensor electric polarizability of the deuteron significantly influences the buildup of the vertic...
Anisotropic structural and electrical properties of strained SrTiO3 films on sapphire
International Nuclear Information System (INIS)
The electronic properties of oxide films strongly depend on the composition, structure and structural imperfections. Since lattice constants and thermal expansion coefficient of substrate and films are usually different, mechanical strain is imposed on the growing films. In this work we examine the strain of epitaxially grown SrTiO3 films on sapphire and its impact on the ferroelectric properties of the film. The lattice mismatch of about 10% between SrTiO3 and sapphire is reduced via a buffer layer, CeO2. The strain induced modification of the structure is determined via XRD measurements. High-resolution Pole-figure measurements demonstrate the anisotropic and thickness dependent (i.e., relaxation) distortion of the SrTiO3 lattice. Electronic characterization of the dielectric properties reveal the resulting anisotropy of the polarizability of film. Furthermore, it demonstrates that ferroelectric can be induced via strain in the originally incipient ferroelectric SrTiO3 up to high temperatures well above 200 K.
Dressel, M; Gompf, B; Faltermeier, D; Tripathi, A K; Pflaum, J; Schubert, M
2008-11-24
The Kramers-Kronig relations between the real and imaginary parts of a response function are widely used in solid-state physics to evaluate the corresponding quantity if only one component is measured. They are among the most fundamental statements since only based on the analytical behavior and causal nature of the material response [Phys. Rev. 104, 1760-1770 (1956)]. Optical losses, for instance, can be obtained from the dispersion of the dielectric constant at all wavelengths, and vice versa [Handbook of optical constants of solids, Vol. 1, p. 35]. Although the general validity was never casted into doubt, it is a longstanding problem that Kramers-Kronig relations cannot simply be applied to anisotropic crystalline materials because contributions from different directions mix in a frequency-dependent way. Here we present a general method to identify frequency-independent principal polarizability directions for which the Kramers-Kronig relations are obeyed even in materials with lowest symmetry. Using generalized spectroscopic ellipsometry on a single crystal surface of triclinic pentacene, as an example, enables us to evaluate the complex dielectric constant and to compare it with band-structure calculations along the crystallographic directions. A general recipe is provided how to proceed from a macroscopic measurement on a low symmetry crystal plane to the microscopic dielectric properties of the unit cell, along whose axes the Kramers-Kronig relations hold.
Life at the border: Adaptation of proteins to anisotropic membrane environment
Pogozheva, Irina D; Mosberg, Henry I; Lomize, Andrei L
2014-01-01
This review discusses main features of transmembrane (TM) proteins which distinguish them from water-soluble proteins and allow their adaptation to the anisotropic membrane environment. We overview the structural limitations on membrane protein architecture, spatial arrangement of proteins in membranes and their intrinsic hydrophobic thickness, co-translational and post-translational folding and insertion into lipid bilayers, topogenesis, high propensity to form oligomers, and large-scale conformational transitions during membrane insertion and transport function. Special attention is paid to the polarity of TM protein surfaces described by profiles of dipolarity/polarizability and hydrogen-bonding capacity parameters that match polarity of the lipid environment. Analysis of distributions of Trp resides on surfaces of TM proteins from different biological membranes indicates that interfacial membrane regions with preferential accumulation of Trp indole rings correspond to the outer part of the lipid acyl chain region—between double bonds and carbonyl groups of lipids. These “midpolar” regions are not always symmetric in proteins from natural membranes. We also examined the hydrophobic effect that drives insertion of proteins into lipid bilayer and different free energy contributions to TM protein stability, including attractive van der Waals forces and hydrogen bonds, side-chain conformational entropy, the hydrophobic mismatch, membrane deformations, and specific protein–lipid binding. PMID:24947665
Energy Technology Data Exchange (ETDEWEB)
Saha, Surajit [Department of Chemistry, Bishnupur Ramananda College, Bishnupur, Bankura 722122, West Bengal (India); Ganguly, Jayanta [Department of Chemistry, Brahmankhanda Basapara High School, Basapara, Birbhum 731215, West Bengal (India); Ghosh, Manas, E-mail: pcmg77@rediffmail.com [Department of Chemistry, Physical Chemistry Section, Visva Bharati University, Santiniketan, Birbhum 731 235, West Bengal (India)
2015-07-15
We make a rigorous exploration of the profiles of off-diagonal components of frequency-dependent linear (α{sub xy}, α{sub yx}), first nonlinear (β{sub xyy}, β{sub yxx}), and second nonlinear (γ{sub xxyy}, γ{sub yyxx}) polarizabilities of quantum dots driven by Gaussian white noise. The quantum dot is doped with repulsive Gaussian impurity. Noise has been applied additively and multiplicatively to the system. An external oscillatory electric field has also been applied to the system. Gradual variations of external frequency, dopant location, and noise strength give rise to interesting features of polarizability components. The observations reveal intricate interplay between noise strength and dopant location which designs the polarizability profiles. Moreover, the mode of application of noise also modulates the polarizability components. Interestingly, in case of additive noise the noise strength has no role on polarizabilities whereas multiplicative noise invites greater delicacy in them. The said interplay provides a rather involved framework to attain stable, enhanced, and often maximized output of linear and nonlinear polarizabilities. - Highlights: • Linear and nonlinear polarizabilities of quantum dot are studied. • The polarizability components are off-diagonal and frequency-dependent. • Quantum dot is doped with a repulsive impurity. • Doped system is subject to Gaussian white noise. • Mode of noise application affects polarizabilities.
Albedo and constant source problems for extremely anisotropic scattering
International Nuclear Information System (INIS)
The half-space albedo problem and the constant source problem have been solved for a combination of the linearly anisotropic scattering and Inoenue's scattering functions. The linear transport equation for extremely anisotropic scattering kernel can be converted into an equivalent equation with a linearly anisotropic scattering kernel and the modified FN method can be used for albedo calculations. (orig.)
Anisotropic Diffusion for Medical Image Enhancement
Directory of Open Access Journals (Sweden)
Nezamoddin N. Kachouie
2010-10-01
Full Text Available Advances in digital imaging techniques have made possible the acquisition of large volumes of Transrectal Ultrasound (TRUS prostate images so that there is considerable demand for automated segmentation. Prostate cancer diagnosis and treatment rely on segmentation of these Transrectal Ultrasound (TRUS prostate images, a challenging and difficult task due to weak prostate boundaries, speckle noise and the narrow range of gray levels, leading most image segmentation methods to perform poorly. The enhancement of ultrasound images is challenging, however prostate segmentation can be effectively improved in contrast enhanced images. Anisotropic diffusion has been used for image analysis based on selective smoothness or enhancement of local features such as region boundaries. In its formal form, anisotropic diffusion tends to encourage within-region smoothness and avoid diffusion across different regions. In this paper we extend the anisotropic diffusion to multiple directions such that segmentation methods can effectively be applied based on rich extracted features. A preliminary segmentation method based on extended diffusion is proposed. Finally an adaptive anisotropic diffusion is introduced based on image statistics.
Orphan-Free Anisotropic Voronoi Diagrams
Canas, Guillermo D
2011-01-01
We describe conditions under which an appropriately-defined anisotropic Voronoi diagram of a set of sites in Euclidean space is guaranteed to be composed of connected cells in any number of dimensions. These conditions are natural for problems in optimization and approximation, and algorithms already exist to produce sets of sites that satisfy them.
Anisotropic Power Law Inflation from Rolling Tachyons
Bhowmick, Samrat
2011-01-01
We provide an explicit solution representing an anisotropic power law inflation within the framework of rolling tachyon model. This is generated by allowing a non-minimal coupling between the tachyon and the world-volume gauge field on non-BPS D3 brane.
Nucleation in suspensions of anisotropic colloids
Schilling, T.; Frenkel, D.
2005-01-01
We report Monte Carlo studies of liquid crystal nucleation in two types of anisotropic colloidal systems: hard rods and hard ellipsoids. In both cases we find that nucleation pathways differ strongly from the pathways in systems of spherical particles. Short hard rods show an effect of self-poisonin
Surface instabilities during straining of anisotropic materials
DEFF Research Database (Denmark)
Legarth, Brian Nyvang; Richelsen, Ann Bettina
2006-01-01
The development of instabilities in traction-free surfaces is investigated numerically using a unit cell model. Full finite strain analyses are conducted using isotropic as well as anisotropic yield criteria and both plane strain tension and compression are considered. In the load range of tension...
ANISOTROPIC PARABOLIC EQUATIONS WITH MEASURE DATA
Institute of Scientific and Technical Information of China (English)
Li Fengquan; Zhao Huixiu
2001-01-01
In this paper, we prove the existence of solutions to anisotropic parabolic equations with right hand side term in the bounded Radon measure M(Q) and the initial condition in M(Ω) or in Lm space (with m "small").
A generalized anisotropic deformation formulation for geomaterials
Lei, Z.; Rougier, Esteban; Knight, E. E.; Munjiza, A.; Viswanathan, H.
2016-04-01
In this paper, the combined finite-discrete element method (FDEM) has been applied to analyze the deformation of anisotropic geomaterials. In the most general case geomaterials are both non-homogeneous and non-isotropic. With the aim of addressing anisotropic material problems, improved 2D FDEM formulations have been developed. These formulations feature the unified hypo-hyper elastic approach combined with a multiplicative decomposition-based selective integration for volumetric and shear deformation modes. This approach is significantly different from the co-rotational formulations typically encountered in finite element codes. Unlike the co-rotational formulation, the multiplicative decomposition-based formulation naturally decomposes deformation into translation, rotation, plastic stretches, elastic stretches, volumetric stretches, shear stretches, etc. This approach can be implemented for a whole family of finite elements from solids to shells and membranes. This novel 2D FDEM based material formulation was designed in such a way that the anisotropic properties of the solid can be specified in a cell by cell basis, therefore enabling the user to seed these anisotropic properties following any type of spatial variation, for example, following a curvilinear path. In addition, due to the selective integration, there are no problems with volumetric or shear locking with any type of finite element employed.
Spin Wave Theory of Strongly Anisotropic Magnets
DEFF Research Database (Denmark)
Lindgård, Per-Anker
1977-01-01
A strong anisotropy gives rise to a non-spherical precession of the spins with different amplitudes in the x and y directions. The highly anharmonic exchange interaction thereby becomes effectively anisotropic. The possibility of detecting a genuine two-ion anisotropy is discussed, and comments a...... are given on the interpretation of the spin wave data in Tb and Er....
A discrete anisotropic model for Scheibe aggregates
Directory of Open Access Journals (Sweden)
O. Bang
1991-05-01
Full Text Available A discrete anisotropic nonlinear model for the dynamics of Scheibe aggregates is investigated. The collapse of the collective excitations found by Möbius and Kuhn is described as a shrinking ring wave, which is eventually absorbed by an acceptor molecule. An optimal acceptor loss is found.
Institute of Scientific and Technical Information of China (English)
Vagif S. GULIYEV; Rza Ch. MUSTAFAYEV
2011-01-01
In this paper we give the conditions on the pair (ω1,ω2) which ensures the boundedness of the anisotropic maximal operator and anisotropic singular integral operators from one generalized Morrey space Mp,ω1 to another Mp,ω2,1 ＜ p ＜ oo,and from the space M1,ω1 to the weak space W M1,ω2.
International Nuclear Information System (INIS)
Highlights: • Linear and nonlinear polarizabilities of quantum dot are studied. • Quantum dot is doped with a repulsive impurity. • Doped system is subject to Gaussian white noise. • Dopant migrates under damped condition. • Noise-damping coupling affects polarizabilities. - Abstract: We investigate the profiles of diagonal components of static and frequency-dependent linear, first, and second nonlinear polarizabilities of repulsive impurity doped quantum dot. We have considered propagation of dopant within an environment that damps the motion. Simultaneous presence of noise inherent to the system has also been considered. The dopant has a Gaussian potential and noise considered is a Gaussian white noise. The doped system is exposed to an external electric field which could be static or time-dependent. Noise undergoes direct coupling with damping and the noise-damping coupling strength appears to be a crucial parameter that designs the profiles of polarizability components. This happens because the coupling strength modulates the dispersive and asymmetric character of the system. The frequency of external field brings about additional features in the profiles of polarizability components. The present investigation highlights some useful features in the optical properties of doped quantum dots
Safronova, U. I.; Safronova, M. S.; Johnson, W. R.
2016-09-01
Energy levels of 30 low-lying states of Lu2 + and allowed electric-dipole matrix elements between these states are evaluated using a relativistic all-order method in which all single, double, and partial triple excitations of Dirac-Fock wave functions are included to all orders of perturbation theory. Matrix elements are critically evaluated for their accuracy and recommended values of the matrix elements are given together with uncertainty estimates. Line strengths, transition rates, and lifetimes of the metastable 5 d3 /2 and 5 d5 /2 states are calculated. Recommended values are given for static polarizabilities of the 6 s , 5 d , and 6 p states and tensor polarizabilities of the 5 d and 6 p3 /2 states. Uncertainties of the polarizability values are estimated in all cases. The blackbody radiation shift of the 6 s1 /2-5 d5 /2 transition frequency of the Lu2 + ion is calculated with the aid of the recommended scalar polarizabilities of the 6 s1 /2 and 5 d5 /2 states. Finally, A and B hyperfine constants are determined for states of 2+175Lu with n ≤9 . This work provides recommended values of transition matrix elements, polarizabilities, and hyperfine constants of Lu2 +, critically evaluated for accuracy, for benchmark tests of high-precision theoretical methodology and planning of future experiments.
Seung Yol Jeong; Sooyeon Jeong; Sang Won Lee; Sung Tae Kim; Daeho Kim; Hee Jin Jeong; Joong Tark Han; Kang-Jun Baeg; Sunhye Yang; Mun Seok Jeong; Geon-Woong Lee
2015-01-01
We introduce a high-performance molecular sensor using self-corrugated chemically modified graphene as a three dimensional (3D) structure that indicates anisotropic charge distribution. This is capable of room-temperature operation, and, in particular, exhibiting high sensitivity and reversible fast response with equilibrium region. The morphology consists of periodic, “cratered” arrays that can be formed by condensation and evaporation of graphene oxide (GO) solution on interdigitated electr...
Validation of PM6 & PM7 semiempirical methods on polarizability calculations
Energy Technology Data Exchange (ETDEWEB)
Praveen, P. A.; Babu, R. Ramesh, E-mail: rampap2k@yahoo.co.in [Crystal Growth and Thin film Laboratory, Department of Physics, Bharathidasan University, Tiruchirappalli-620024, Tamilnadu (India); Ramamurthi, K. [Department of Physics and Nanotechnology, Faculty of Engineering and Technology, SRM University, Kattankulathur – 603 203, Tamil Nadu (India)
2015-06-24
Modern semiempirical methods such as PM6 and PM7 are often used to explore the electronic structure dependent properties of molecules. In this work we report the evaluation of PM6 and PM7 methods towards linear and nonlinear optical polarizability calculations for different molecules and solid nanoclusters. The results are compared with reported experimental results as well as theoretical results from other high level theories for the same systems. It is found that both methods produce accurate results for small molecules and the accuracy increases with the increase in asymmetry of the medium sized organic molecules and accuracy reduces for solid nanoclusters.
Ionization potentials and polarizabilities of superheavy elements from Db to Cn ($Z$=105 to 112)
Dzuba, V A
2016-01-01
Relativistic Hartree-Fock and random phase approximation methods for open shells are used to calculate ionization potentials and static scalar polarizabilities of eight superheavy elements with open $6d$-shell, which include Db, Sg, Bh, Hs, Mt, Ds, Rg and Cn ($Z$=105 to 112). Inter-electron correlations are taken into account with the use of the semi-empirical polarization potential. Its parameters are chosen to fit the known ionization potentials of lighter atoms. Calculations for lighter atoms are also used to illustrate the accuracy of the approach.
DEFF Research Database (Denmark)
Eriksen, Janus Juul; Solanko, Lukasz Michal; Nåbo, Lina J.;
2014-01-01
We present an implementation of the Polarizable Continuum Model (PCM) in combination with the Second–Order Polarization Propagator Approximation (SOPPA) electronic structure method. In analogy with the most common way of designing ground state calculations based on a Second–Order Møller-Plesset (MP...... functional theory employing a range-separated exchange-correlation functional, we find the PCM-SOPPA/RPA approach to be slightly superior with respect to systematicity. On the other hand, the absolute values of the predicted excitation energies are largely underestimated. This – however – is a well...
Sensitivity of the electric dipole polarizability to the neutron skin thickness in ${}^{208}$Pb
Roca-Maza, X; Colo', G; Nazarewicz, W; Paar, N; Piekarewicz, J; Reinhard, P -G; Vretenar, D; 10.1063/1.4764239
2012-01-01
The static dipole polarizability, $\\alpha_{\\rm D}$, in ${}^{208}$Pb has been recently measured with high-resolution via proton inelastic scattering at the Research Center for Nuclear Physics (RCNP). This observable is thought to be intimately connected with the neutron skin thickness, $r_{\\rm skin}$, of the same nucleus and, more fundamentally, it is believed to be associated with the density dependence of the nuclear symmetry energy. The impact of $r_{\\rm skin}$ on $\\alpha_{\\rm D}$ in ${}^{208}$Pb is investigated and discussed on the basis of a large and representative set of relativistic and non-relativistic nuclear energy density functionals (EDF).
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...... 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...
The description for the spin polarizabilities of hadrons based on the covariant Lagrangian
Belousova, S A
2000-01-01
On the basis of the correspondence principle between the relativistic moving medium electrodynamics and relativistic quantum field theory the covariant Lagrangian of the electromagnetic field interaction with the polarized spin particles have been obtained. This Lagrangian satisfies the main relativistic quantum field theory requirements and contains four independent covariant spin structures, which have particular physical meaning. It is shown that the spin polarizabilities give the contribution to the amplitude for Compton scattering on the spin-1/2 hadron in the ${\\cal O}(\\omega^3)$.
Self-consistent nonlinearly polarizable shell-model dynamics for ferroelectric materials
International Nuclear Information System (INIS)
We investigate the dynamical properties of the polarizable shellmodel with a symmetric double Morse-type electron-ion interaction in one ionic species. A variational calculation based on the Self-Consistent Einstein Model (SCEM) shows that a theoretical ferroelectric (FE) transition temperature can be derive which demonstrates the presence of a first-order phase transition for the potassium selenate (K2SeO4) crystal around Tc 91.5 K. Comparison of the model calculation with the experimental critical temperature yields satisfactory agreement. (author)
Electric dipole polarizabilities of Rydberg states of alkali-metal atoms
Yerokhin, V. A.; Buhmann, S. Y.; Fritzsche, S.; Surzhykov, A.
2016-09-01
Calculations of the static electric-dipole scalar and tensor polarizabilities are presented for two alkali-metal atoms, Rb and Cs, for the n S , n P½,3 /2 , and n D3 /2 ,5 /2 states with large principal quantum numbers up to n =50 . The calculations are performed within an effective one-electron approximation, based on the Dirac-Fock Hamiltonian with a semiempirical core-polarization potential. The obtained results are compared with those from a simpler semiempirical approach and with available experimental data.
Gieseking, Rebecca L.
2015-06-22
Organic π-conjugated materials have been widely used for a variety of nonlinear optical (NLO) applications. Molecules with negative real components Re(γ) of the third-order polarizability, which leads to nonlinear refraction in macroscopic systems, have important benefits for several NLO applications. However, few organic systems studied to date have negative Re(γ) in the long wavelength limit, and all inorganic materials show positive nonlinear refraction in this limit. Here, we introduce a new class of molecules of the form X(C6H5)4, where X = B-, C, N+, and P+, that have negative Re(γ). The molecular mechanism for the NLO properties in these systems is very different from those in typical linear conjugated systems: these systems have a band of excited states involving single-electron excitations within the π-system, several of which have significant coupling to the ground state. Thus, Re(γ) cannot be understood in terms of a simplified essential-state model and must be analyzed in the context of the full sum-over-states expression. Although Re(γ) is significantly smaller than that of other commonly-studied NLO chromophores, the introduction of a new molecular architecture offering the potential for a negative Re(γ) introduces new avenues of molecular design for NLO applications.
Loukhovitski, Boris I.; Sharipov, Alexander S.; Starik, Alexander M.
2016-06-01
Electronic dipole moment and static polarizability functions for some diatomic molecules (H2, N2, O2, NO, OH, CO, CH, HF and HCl) that are important for combustion and atmospheric chemistry are calculated by using ab initio methods over a broad range of internuclear distances. Using the ab initio calculated data on the electric properties and potential energy functions, the effective values of dipole moment and static polarizability as well as the energy levels of these molecules in individual vibrational and rotational states until the dissociation threshold are determined. It is revealed that, for the ground electronic states of molecules under study, the excitation of molecule vibrations can affect the averaged dipole moment and static polarizability substantially, whereas the effect of excitation of the rotational states is less pronounced.
Views on the Anisotropic Nature of Ilva Valley Region
Directory of Open Access Journals (Sweden)
GABRIELA-ALINA MUREŞAN
2012-01-01
Full Text Available There are two concepts important for the authors of this article: anisotropic region and anisotropic space. Anisotropic region is defined by A. Dauphiné, the geographer (-mathematician, as a territorial unit whose structure results from the organisation of space along one or more axes. From the point of view of a territorial system, this type of region has some characteristics which differentiate it both from the homogeneous region and from the polarised one. These specificities have been analysed for Ilva Valley. The region of Ilva Valley is formed along the morphological axis represented by the Ilva River. The aim is to identify these specificities or their absence within this region. In this way we can determine whether this region is an anisotropic one or just an anisotropic space, namely whether it can be considered as evolving towards an anisotropic region, not yet complying with all characteristics of anisotropic regions.
Polarizabilities of Nanoparticles of SiO2 and ZrO2%SiO2和ZrO2纳米粒子的极化率
Institute of Scientific and Technical Information of China (English)
徐卫星
2007-01-01
The polarizabilities of ZrO2 and SiO2 nanoparticles were studied on the basis of hyper Rayleigh scattering measurement. It was found that the polarizability of system depended on both particle size and concentration.
Aymar, Mireille; Guérout, Romain; Dulieu, Olivier
2011-01-01
The potential energy curves, permanent and transition dipole moments, and the static dipolar polarizability, of molecular ions composed of one alkali-metal atom and a Strontium ion are determined with a quantum chemistry approach. The molecular ions are treated as effective two-electron systems and are treated using effective core potentials including core polarization, large gaussian basis sets, and full configuration interaction. In the perspective of upcoming experiments aiming at merging ...
Chattopadhyay, S; Angom, D
2012-01-01
We use perturbed relativistic coupled-cluster (PRCC) theory to calculate the electric dipole polarizability of noble gas atoms Ar, Kr, Xe and Rn. We also provide a detailed description of the nonlinear terms in the PRCC theory and consider the Dirac-Coulomb-Breit atomic Hamiltonian for the calculations. We find that the largest contribution from Breit interaction to the electric dipole polarizability is 0.1%, in the case of Rn. As we go from Ar to Rn, based on the pattern in the random phase approximation effects, the contraction of the outermost $p_{1/2}$ due to relativistic corrections is discernible without any ambiguity.
Sarkisov, G. S.; Rosenthal, S. E.; Struve, K. W.
2016-10-01
Nanosecond electrical explosion of fine metal wires in vacuum generates calibrated, radially expanded gas cylinders of metal atoms surrounded by a low-density fast expanding plasma corona. An integrated-phase technique, based on laser interferometry, provides the dynamic dipole polarizability of metal atoms. These data were previously unavailable for tungsten atoms. An extremely high melting temperature and significant premelt electronic emission make these measurements particularly complicated for this refractory metal. Most attempts to vaporize tungsten wire by electrical current pulse result in the disintegration of the sample into macro- and microfragments. However, application of a very fast-rising current, ˜1 kA /ns , can vaporize a thin 10-15 μm-diameter tungsten wire and generate a calibrated gas-plasma cylinder. Adding a dielectric coating to the wire leads to increased energy deposition to the wire core and a reduction of the surrounding plasma corona. Employing the integrated-phase technique on a fast-exploding coated tungsten wire, we find that the dynamic dipole polarizability of tungsten atoms at a wavelength of 532 nm equals 15 ±1.3 Å3 .
Steinmann, Casper; Kongsted, Jacob
2015-09-01
Theoretical prediction of transport and optical properties of protein-pigment complexes is of significant importance when aiming at understanding the structure-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 photoactive 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 model has been suggested (Curutchet, C., et al. J. Chem. Theory Comput., 2009, 5, 1838-1848). In this work, we further develop this computational model by extending it with an ab initio derived polarizable force field including 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, for example, the explicit use of transition densities in the calculation of the electronic couplings, and 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. PMID:26575923
How polarizabilities and C6 coefficients actually vary with atomic volume
Gould, Tim
2016-08-01
In this work, we investigate how atomic C6 coefficients and static dipole polarizabilities α scale with effective volume. We show, using confined atoms covering rows 1-5 of the periodic table, that C 6 / C6 R ≈ ( V / VR ) p Z and α / α R ≈ ( V / VR ) pZ ' (for volume V = ∫ d r /4 π 3 r 3 n ( r ) ), where C6 R , αR, and VR are the reference values and effective volume of the free atom. The scaling exponents pZ and pZ ' vary substantially as a function of element number Z = N, in contrast to the standard "rule of thumb" that pZ = 2 and pZ ' = 1 . Remarkably, we find that the polarizability and C6 exponents p' and p are related by p' ≈ p - 0.615 rather than the expected p' ≈ p/2. Results are largely independent of the form of the confining potential (harmonic, cubic, and quartic potentials are considered) and kernel approximation, justifying this analysis.
How polarizabilities and $C_6$ coefficients actually vary with atomic volume
Gould, Tim
2016-01-01
In this work we investigate how atomic $C_6$ coefficients and static dipole polarizabilities $\\alpha$ scale with effective volume. We show, using confined atoms covering rows 1-5 of the periodic table, that $C_6/C_6^R\\approx (V/V^R)^{p_Z}$ and $\\alpha/\\alpha^R\\approx (V/V^R)^{p'_Z}$ (for volume $V=\\int dr \\frac{4\\pi}{3}r^3 n(r)$) where $C_6^R$, $\\alpha^R$ and $V^R$ are the reference values and effective volume of the free atom. The scaling exponents $p_Z$ and $p'_Z$ vary substantially as a function of element number $Z=N$, in contrast to the standard "rule of thumb" that $p_Z=2$ and $p'_Z=1$. Remarkably, We find that the polarizability and $C_6$ exponents $p'$ and $p$ are related by $p'\\approx p-0.615$ rather than the expected $p'\\approx p/2$. Results are largely independent of the form of the confining potential (harmonic, cubic and quartic potentials are considered) and kernel approximation, justifying this analysis.
Electric Dipole Polarizability in ${}^{208}$Pb: insights from the Droplet Model
Roca-Maza, X; Viñas, X; Brenna, M; Colò, G; Agrawal, B K; Paar, N; Piekarewicz, J; Vretenar, D
2013-01-01
We study the electric dipole polarizability $\\alpha_D$ in ${}^{208}$Pb based on the predictions of a large and representative set of relativistic and non-relativistic nuclear mean field models. We adopt the droplet model as a guide to better understand the correlations between $\\alpha_D$ and other isovector observables. Insights from the droplet model suggest that the product of $\\alpha_D$ and the nuclear symmetry energy at saturation density $J$ is much better correlated with the neutron skin thickness $\\Delta r_{np}$ of ${}^{208}$Pb than the polarizability alone. Correlations of $\\alpha_D J$ with $\\Delta r_{np}$ and with the slope of the symmetry energy $L$ suggest that $\\alpha_D J$ is a strong isovector indicator. Hence, we explore the possibility of constraining the isovector sector of thenuclear energy density functional by comparing our theoretical predictions against measurements of both $\\alpha_D$ and the parity-violating asymmetry in ${}^{208}$Pb. We find that the recent experimental determination of...
Chaudhuri, Supriya K.; Modesto-Costa, Lucas; Mukherjee, Prasanta K.
2016-05-01
Detailed investigations on the frequency dependent polarizabilities, transition energies, oscillator strengths, and transition probabilities of two electron systems He, B e2 +, C4 + , and O6 + under electric dipolar (E1) and quadrupolar (E2) excitations have been performed using exponential cosine screened coulomb potential with a view to understand the structural behaviour of such systems due to external confinement produced by plasma environment. Time dependent coupled Hartree-Fock theory within a variational framework has been adopted for studying the first three low lying excited states 1 s2:1Se→1 s n p :1Po (n = 2, 3, 4) and 1 s n d :1De (n = 3, 4, 5) under such excitations. Quantitatively, the effect of confinement produced by the external plasma has been taken care of by considering the change in atomic potential through plasma screening, directly related to the coupling strength of the plasma with the atomic charge cloud. With increased plasma screening, a gradual destabilisation of the energy levels with subsequent reduction of the ionization potential and number of excited states has been observed. Behavioral pattern of the frequency dependent polarizabilities, excitation energies, oscillator strengths, and transition probabilities under systematic increase of the screening has been investigated. Results have been compared thoroughly with those available for free systems and under confinement by exponential cosine screened and screened Coulomb potential.
Bradshaw, Richard T; Essex, Jonathan W
2016-08-01
Hydration free energy (HFE) calculations are often used to assess the performance of biomolecular force fields and the quality of assigned parameters. The AMOEBA polarizable force field moves beyond traditional pairwise additive models of electrostatics and may be expected to improve upon predictions of thermodynamic quantities such as HFEs over and above fixed-point-charge models. The recent SAMPL4 challenge evaluated the AMOEBA polarizable force field in this regard but showed substantially worse results than those using the fixed-point-charge GAFF model. Starting with a set of automatically generated AMOEBA parameters for the SAMPL4 data set, we evaluate the cumulative effects of a series of incremental improvements in parametrization protocol, including both solute and solvent model changes. Ultimately, the optimized AMOEBA parameters give a set of results that are not statistically significantly different from those of GAFF in terms of signed and unsigned error metrics. This allows us to propose a number of guidelines for new molecule parameter derivation with AMOEBA, which we expect to have benefits for a range of biomolecular simulation applications such as protein-ligand binding studies.
Measurements of the Ground-State Polarizabilities of Cs, Rb, and K using Atom Interferometry
Gregoire, Maxwell D; Holmgren, William F; Trubko, Raisa; Cronin, Alexander D
2015-01-01
We measured the ground-state static electric-dipole polarizabilities of Cs, Rb, and K atoms using a three-nanograting Mach-Zehnder atom beam interferometer. Our measurements provide benchmark tests for atomic structure calculations and thus test the underlying theory used to interpret atomic parity non-conservation experiments. We measured $\\alpha_{\\mathrm{Cs}} = 4\\pi\\epsilon_0 \\times 59.45(11) \\AA^3$, $\\alpha_{\\mathrm{Rb}} = 4\\pi\\epsilon_0 \\times 47.44(9) \\AA^3$, and $\\alpha_{\\mathrm{K}} = 4\\pi\\epsilon_0 \\times 42.97(8) \\AA^3$. In atomic units, these measurements are $\\alpha_{\\mathrm{Cs}} = 401.2(7)$, $\\alpha_{\\mathrm{Rb}} = 320.1(6)$, and $\\alpha_{\\mathrm{K}} = 290.0(5)$. We report ratios of polarizabilities $\\alpha_{\\mathrm{Cs}}/\\alpha_{\\mathrm{Rb}} = 1.2532(10)$, $\\alpha_{\\mathrm{Cs}}/\\alpha_{\\mathrm{K}} = 1.3835(9)$, and $\\alpha_{\\mathrm{Rb}}/\\alpha_{\\mathrm{K}} = 1.1040(9)$ with smaller fractional uncertainty because the systematic errors for individual measurements are largely correlated. Since Cs atom...
Polarizabilities and tune-out wavelengths of the hyperfine ground states of $^{87,85}$Rb
Wang, Xia; Xie, Lu-You; Zhang, Deng-Hong; Dong, Chen-Zhong
2016-01-01
The static and dynamic polarizabilities, and the tune-out wavelengths of the ground state of Rb and the hyperfine ground states of $^{87, 85}$Rb have been calculated by using relativistic configuration interaction plus core polarization(RCICP) approach. It is found that the first primary tune-out wavelengths of the $ 5s_{1/2}, F=1, 2 $ states of $ ^{87}$Rb are 790.018187(193) nm and 790.032602(193) nm severally, where the calculated result for the $ 5s_{1/2}, F=2 $ state is in good agreement with the latest high-precision measurement 790.032388(32) nm [Phys. Rev. A 92, 052501 (2015)]. Similarly, the first primary tune-out wavelengths of the $ 5s_{1/2}, F=2, 3 $ states of $^{85}$Rb are 790.023515(218) nm and 790.029918(218) nm respectively. Furthermore, the tune-out wavelengths for the different magnetic sublevels $ M_{F}$ of each hyperfine level $F$ are also determined by considering the contributions of tensor polarizabilities.
Excited state polarizabilities for CC2 using the resolution-of-the-identity approximation.
Graf, Nora K; Friese, Daniel H; Winter, Nina O C; Hättig, Christof
2015-12-28
We report an implementation of static and frequency-dependent excited state polarizabilities for the approximate coupled cluster single and doubles model CC2 as analytic second derivatives of an excited state quasienergy Lagrangian. By including appropriate conditions for the normalization and the phase of the eigenvectors, divergent secular terms are avoided. This leads to response equations in a subspace orthogonal to the unperturbed eigenvectors. It is shown how these projected equations can be solved without storage of the double excitation part of the eigenvectors. By exploiting the resolution-of-the-identity approximation and a numerical Laplace transformation, the quadratic scaling of the main memory demands of RI-CC2 with the system size could be preserved. This enables calculations of excited state polarizabilities for large molecules, e.g., linear polyacenes up to decacene with almost 2500 basis functions on a single compute node within a few days. For a test set of molecules where measurements are available as reference data, we compare the orbital-relaxed and unrelaxed CC2 approaches with experiment to validate its accuracy. The approach can be easily extended to other response methods, in particular CIS(D∞). The latter gives results which, in the orbital-relaxed case, are within a few percent of the CC2 values, while coupled cluster singles results deviate typically by about 20% from orbital-relaxed CC2 and experimental reference data. PMID:26723652
How polarizabilities and C6 coefficients actually vary with atomic volume.
Gould, Tim
2016-08-28
In this work, we investigate how atomic C6 coefficients and static dipole polarizabilities α scale with effective volume. We show, using confined atoms covering rows 1-5 of the periodic table, that C6/C6 (R)≈(V/V(R))(pZ) and α/α(R)≈(V/V(R))(pZ (')) (for volume V=∫dr4π3r(3)n(r)), where C6 (R), α(R), and V(R) are the reference values and effective volume of the free atom. The scaling exponents pZ and pZ (') vary substantially as a function of element number Z = N, in contrast to the standard "rule of thumb" that pZ = 2 and pZ (')=1. Remarkably, we find that the polarizability and C6 exponents p' and p are related by p' ≈ p - 0.615 rather than the expected p' ≈ p/2. Results are largely independent of the form of the confining potential (harmonic, cubic, and quartic potentials are considered) and kernel approximation, justifying this analysis. PMID:27586923
Dynamic polarizabilities and related properties of clock states of ytterbium atom
Dzuba, V A
2009-01-01
We carry out relativistic many-body calculations of the static and dynamic dipole polarizabilities of the ground $6s^2 ^1S_0$ and the first excited $6s6p ^3P^o_0$ states of Yb. With these polarizabilities, we compute several properties of Yb relevant to optical lattice clocks operating on the $6s^2 ^1S_0 - 6s6p ^3P^o_0$ transition. We determine (i) the first four {\\em magic} wavelengths of the laser field for which the frequency of the clock transition is insensitive to the laser intensity. While the first magic wavelength is known, we predict the second, the third and the forth magic wavelengths to be 551 nm, 465 nm, and 413 nm. (ii) We reevaluate the effect of black-body radiation on the frequency of the clock transition, the resulting clock shift at $T=300 \\mathrm{K}$ being $-1.41(17)$ Hz. (iii) We compute long-range interatomic van der Waals coefficients (in a.u.) $C_6(6s^2 ^1S_0 +6s^2 ^1S_0) = 1909(160)$, $C_6(6s^2 ^1S_0 + 6s6p ^3P_0) =2709(338) $, and $C_6(6s6p ^3P_0 + 6s6p ^3P_0) =3886(360) $. Finally,...
Kjaer, Hanna; Nielsen, Monia R; Pagola, Gabriel I; Ferraro, Marta B; Lazzeretti, Paolo; Sauer, Stephan P A
2012-09-01
In this article, 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 nuclear magnetic resonance (NMR) indirect nuclear spin-spin coupling constant with respect to an external electric field and play an important role for both chiral discrimination and solvation effects on NMR coupling constants. In this study, we illustrate the effects of one-electron basis sets and electron correlation both at the level of density functional theory as well as second-order polarization propagator approximation for the small molecule hydrogen peroxide, which allowed us to perform calculations with the largest available basis sets optimized for the calculation of NMR coupling constants. We find a systematic but rather slow convergence with the one-electron basis set and that augmentation functions are required. We observe also large and nonsystematic correlation effects with significant differences between the density functional and wave function theory methods. PMID:22618604
Silicon as an anisotropic mechanical material
DEFF Research Database (Denmark)
Thomsen, Erik Vilain; Reck, Kasper; Skands, Gustav Erik;
2014-01-01
While silicon is an anisotropic material it is often in literature treated as an isotropic material when it comes to plate calculations. This leads to considerable errors in the calculated deflection. To overcome this problem, we present an in-depth analysis of the bending behavior of thin...... both exact analytical expressions and approximate expressions calculated by the Galerkin method. The results are applied to plates made on silicon (0 0 1), (0 1 1) and (1 1 1) substrates, respectively, and analytical equations for the deflection, strain energy and resonance frequency of such plates...... are presented. These expressions are in excellent agreement with anisotropic finite element calculations. The calculated deflection differs less than 0.1%, for both circular and rectangular plates, compared to finite element calculations. The results are presented as ready-to-use facilitating accurate...
Anisotropic Long-Range Spin Systems
Defenu, Nicolò; Ruffo, Stefano
2016-01-01
We consider anisotropic long-range interacting spin systems in $d$ dimensions. The interaction between the spins decays with the distance as a power law with different exponents in different directions: we consider an exponent $d_{1}+\\sigma_1$ in $d_1$ directions and another exponent $d_{2}+\\sigma_2$ in the remaining $d_2\\equiv d-d_1$ ones. We introduce a low energy effective action with non analytic power of the momenta. As a function of the two exponents $\\sigma_1$ and $\\sigma_2$ we show the system to have three different regimes, two where it is actually anisotropic and one where the isotropy is finally restored. We determine the phase diagram and provide estimates of the critical exponents as a function of the parameters of the system, in particular considering the case of one of the two $\\sigma$'s fixed and the other varying. A discussion of the physical relevance of our results is also presented.
Rainbow metric from quantum gravity: anisotropic cosmology
Assanioussi, Mehdi
2016-01-01
In this paper we present a construction of effective cosmological models which describe the propagation of a massive quantum scalar field on a quantum anisotropic cosmological spacetime. Each obtained effective model is represented by a rainbow metric in which particles of distinct momenta propagate on different classical geometries. Our analysis shows that upon certain assumptions and conditions on the parameters determining such anisotropic models, we surprisingly obtain a unique deformation parameter $\\beta$ in the modified dispersion relation of the modes. Hence inducing an isotropic deformation despite the general starting considerations. We then ensure the recovery of the dispersion relation realized in the isotropic case, studied in [arXiv:1412.6000], when some proper symmetry constraints are imposed, and we estimate the value of the deformation parameter for this case in loop quantum cosmology context.
New formulation of leading order anisotropic hydrodynamics
Tinti, Leonardo
2014-01-01
Anisotropic hydrodynamics is a reorganization of the relativistic hydrodynamics expansion, with the leading order already containing substantial momentum-space anisotropies. The latter are a cause of concern in the traditional viscous hydrodynamics, since large momentum anisotropies generated in ultrarelativistic heavy-ion collisions are not consistent with the hypothesis of small deviations from an isotropic background, i.e., from the local equilibrium distribution. We discuss the leading order of the expansion, presenting a new formulation for the (1+1)--dimensional case, namely, for the longitudinally boost invariant and cylindrically symmetric flow. This new approach is consistent with the well established framework of Israel and Stewart in the close to equilibrium limit (where we expect viscous hydrodynamics to work well). If we consider the (0+1)--dimensional case, that is, transversally homogeneous and longitudinally boost invariant flow, {the new form of anisotropic hydrodynamics leads to better agree...
Anisotropic hydrodynamics for conformal Gubser flow
Strickland, Michael; Ryblewski, Radoslaw
2015-01-01
In this proceedings contribution, we review the exact solution of the anisotropic hydrodynamics equations for a system subject to Gubser flow. For this purpose, we use the leading-order anisotropic hydrodynamics equations which assume that the distribution function is ellipsoidally symmetric in local-rest-frame momentum. We then prove that the SO(3)_q symmetry in de Sitter space constrains the anisotropy tensor to be of spheroidal form with only one independent anisotropy parameter remaining. As a consequence, the exact solution reduces to the problem of solving two coupled non-linear differential equations. We show that, in the limit that the relaxation time goes to zero, one obtains Gubser's ideal hydrodynamic solution and, in the limit that the relaxation time goes to infinity, one obtains the exact free streaming solution obtained originally by Denicol et al. For finite relaxation time, we solve the equations numerically and compare to the exact solution of the relaxation-time-approximation Boltzmann equa...
Anisotropic brane gravity with a confining potential
Heydari-Fard, M
2007-01-01
We consider an anisotropic brane world with Bianchi type I and V geometries where the mechanism of confining the matter on the brane is through the use of a confining potential. The resulting equations on the anisotropic brane are modified by an extra term that may be interpreted as the x-matter, providing a possible phenomenological explanation for the accelerated expansion of the universe. We obtain the general solution of the field equations in an exact parametric form for both Bianchi type I and V space-times. In the special case of a Bianchi type I the solutions of the field equations are obtained in an exact analytic form. Finally, we study the behavior of the observationally important parameters.
Anisotropic brane gravity with a confining potential
Energy Technology Data Exchange (ETDEWEB)
Heydari-Fard, M. [Department of Physics, Shahid Beheshti University, Evin, Tehran 19839 (Iran, Islamic Republic of)]. E-mail: m-heydarifard@sbu.ac.ir; Sepangi, H.R. [Department of Physics, Shahid Beheshti University, Evin, Tehran 19839 (Iran, Islamic Republic of)]. E-mail: hr-sepangi@sbu.ac.ir
2007-05-24
We consider an anisotropic brane world with Bianchi type I and V geometries where the mechanism of confining the matter on the brane is through the use of a confining potential. The resulting equations on the anisotropic brane are modified by an extra term that may be interpreted as the x-matter, providing a possible phenomenological explanation for the accelerated expansion of the universe. We obtain the general solution of the field equations in an exact parametric form for both Bianchi type I and V space-times. In the special case of a Bianchi type I the solutions of the field equations are obtained in an exact analytic form. Finally, we study the behavior of the observationally important parameters.
Comparing anisotropic displacement parameters in protein structures.
Merritt, E A
1999-12-01
The increasingly widespread use of synchrotron-radiation sources and cryo-preparation of samples in macromolecular crystallography has led to a dramatic increase in the number of macromolecular structures determined at atomic or near-atomic resolution. This permits expansion of the structural model to include anisotropic displacement parameters U(ij) for individual atoms. In order to explore the physical significance of these parameters in protein structures, it is useful to be able to compare quantitatively the electron-density distribution described by the refined U(ij) values associated with corresponding crystallographically independent atoms. This paper presents the derivation of an easily calculated correlation coefficient in real space between two atoms modeled with anisotropic displacement parameters. This measure is used to investigate the degree of similarity between chemically equivalent but crystallographically independent atoms in the set of protein structural models currently available from the Protein Data Bank.
Anisotropic permeability in deterministic lateral displacement arrays
Vernekar, Rohan; Loutherback, Kevin; Morton, Keith; Inglis, David
2016-01-01
We investigate anisotropic permeability of microfluidic deterministic lateral displacement (DLD) arrays. A DLD array can achieve high-resolution bimodal size-based separation of micro-particles, including bioparticles such as cells. Correct operation requires that the fluid flow remains at a fixed angle with respect to the periodic obstacle array. We show via experiments and lattice-Boltzmann simulations that subtle array design features cause anisotropic permeability. The anisotropy, which indicates the array's intrinsic tendency to induce an undesired lateral pressure gradient, can lead to off-axis flows and therefore local changes in the critical separation size. Thus, particle trajectories can become unpredictable and the device useless for the desired separation duty. We show that for circular posts the rotated-square layout, unlike the parallelogram layout, does not suffer from anisotropy and is the preferred geometry. Furthermore, anisotropy becomes severe for arrays with unequal axial and lateral gaps...
Anisotropic fluid from nonlocal tidal effects
Culetu, Hristu
2014-01-01
The Shiromizu et al. \\cite{SMS} covariant decomposition formalism is used to find out the brane properties rooted from the 5-dimensional Witten bubble spacetime. The non-local tensor $E_{ab}$ generated by the 5-dimensional Weyl tensor gives rise at an anisotropic energy-momentum tensor on the brane with negative energy density and $p = \\rho/3$ as equation of state. The tidal acceleration is towards the brane and that is in accordance with the negative energy density on the brane. The anisotropic fluid has vanishing "bulk" viscosity but the shear viscosity coefficient is $r$- and $t$- dependent. The brane is endowed with an apparent horizon which is exactly the radial null geodesic.
Polarimetric characterization of optically anisotropic flexible substrates
Energy Technology Data Exchange (ETDEWEB)
Stchakovsky, M. [HORIBA Jobin-Yvon SAS, Z.A. de la Vigne aux Loups, 5 Avenue Arago, 91380 Chilly-Mazarin (France)], E-mail: michel.stchakovsky@jobinyvon.fr; Caillaud, C. [HORIBA Jobin-Yvon SAS, Z.A. de la Vigne aux Loups, 5 Avenue Arago, 91380 Chilly-Mazarin (France); Foldyna, M.; Ossikovski, R.; Garcia-Caurel, E. [Laboratoire de Physique des Interfaces et des Couches Minces, Ecole Polytechnique, 91128 Palaiseau (France)
2008-02-15
Phase Modulated Spectroscopic Ellipsometry as well as Liquid Crystal Mueller Matrix Polarimetry in reflection and in transmission configurations were used to systematically study five types of anisotropic polymer sheets: polyethylene-terephtalate (PET), polyethylene-naphtalate (PEN), polycarbonate (PC), polypropylene (PP) and triacetylcellulose (TAC). The measurements were performed at different sample azimuths in two ellipsometric configurations giving access to both standard ellipsometric data as well as to the entire Mueller matrix. Biaxial anisotropy, a common characteristic to all polymer types, as well as the in-depth optical properties, inhomogeneity present in the sheets were clearly evidenced. The data were interpreted in terms of a model consisting of a thick substrate (several microns) coated with a simple layer. Both, substrate and layer were anisotropic and characterized by a triplet of principal refractive indexes. The orientation of the principal indexes of the bulk and the layer were different revealing the in-depth inhomogeniety of the samples.
Observation of an Anisotropic Wigner Crystal
Liu, Yang; Hasdemir, S.; Pfeiffer, L. N.; West, K. W.; Baldwin, K. W.; Shayegan, M.
2016-09-01
We report a new correlated phase of two-dimensional charged carriers in high magnetic fields, manifested by an anisotropic insulating behavior at low temperatures. It appears in a large range of low Landau level fillings 1 /3 ≲ν ≲2 /3 in hole systems confined to wide GaAs quantum wells when the sample is tilted in magnetic field to an intermediate angle. The parallel field component (B∥) leads to a crossing of the lowest two Landau levels, and an elongated hole wave function in the direction of B∥. Under these conditions, the in-plane resistance exhibits an insulating behavior, with the resistance along B∥ about 10 times smaller than the resistance perpendicular to B∥. We interpret this anisotropic insulating phase as a two-component, striped Wigner crystal.
Anomalous anisotropic magnetoresistance effects in graphene
Directory of Open Access Journals (Sweden)
Yiwei Liu
2014-09-01
Full Text Available We investigate the effect of external stimulus (temperature, magnetic field, and gases adsorptions on anisotropic magnetoresistance (AMR in multilayer graphene. The graphene sample shows superlinear magnetoresistance when magnetic field is perpendicular to the plane of graphene. A non-saturated AMR with a value of −33% is found at 10 K under a magnetic field of 7 T. It is surprisingly to observe that a two-fold symmetric AMR at high temperature is changed into a one-fold one at low temperature for a sample with an irregular shape. The anomalous AMR behaviors may be understood by considering the anisotropic scattering of carriers from two asymmetric edges and the boundaries of V+(V- electrodes which serve as active adsorption sites for gas molecules at low temperature. Our results indicate that AMR in graphene can be optimized by tuning the adsorptions, sample shape and electrode distribution in the future application.
Anisotropic silica mesostructures for DNA encapsulation
Indian Academy of Sciences (India)
Aparna Ganguly; Ashok K Ganguli
2013-04-01
The encapsulation of biomolecules in inert meso or nanostructures is an important step towards controlling drug delivery agents. Mesoporous silica nanoparticles (MSN) are of immense importance owing to their high surface area, large pore size, uniform particle size and chemical inertness. Reverse micellar method with CTAB as the surfactant has been used to synthesize anisotropic mesoporous silica materials. We have used the anisotropic silica nanostructures for DNA encapsulation studies and observed a loading capacity of ∼8 g mg-1 of the sample. On functionalizing the pores of silica with amine group, the amount of DNA loaded on the rods decreases which is due to a reduction in the pore size upon grafting of amine groups.
Baryshevsky, Vladimir G
2010-01-01
Measurement of the tensor electric and magnetic polarizabilities of the deuteron is of great interest, especially in connection with the possibilities of COSY and GSI. These polarizabilities can be measured in storage rings by the frozen spin method providing a disappearance of g-2 precession. This method will be used in the planned deuteron electric-dipole-moment experiment in storage rings. The tensor electric polarizability of the deuteron significantly influences the buildup of the vertical polarization in the above experiment. The spin interactions depending on the electric dipole moment, the tensor electric polarizability, and main systematical errors caused by field misalignments have very different symmetries. For the considered experimental conditions, the sensitivity to the deuteron EDM of $1\\times10^{-29} e\\cdot$cm corresponds to measuring the both of tensor polarizabilities with an accuracy of $\\delta\\alpha_T\\approx\\delta\\beta_T\\approx5\\times10^{-42}$ cm$^3$. This conservative estimate can be impr...
Acoustic anisotropic wavefields through perturbation theory
Alkhalifah, Tariq Ali
2013-09-01
Solving the anisotropic acoustic wave equation numerically using finite-difference methods introduces many problems and media restriction requirements, and it rarely contributes to the ability to resolve the anisotropy parameters. Among these restrictions are the inability to handle media with η<0 and the presence of shear-wave artifacts in the solution. Both limitations do not exist in the solution of the elliptical anisotropic acoustic wave equation. Using perturbation theory in developing the solution of the anisotropic acoustic wave equation allows direct access to the desired limitation-free solutions, that is, solutions perturbed from the elliptical anisotropic background medium. It also provides a platform for parameter estimation because of the ability to isolate the wavefield dependency on the perturbed anisotropy parameters. As a result, I derive partial differential equations that relate changes in the wavefield to perturbations in the anisotropy parameters. The solutions of the perturbation equations represented the coefficients of a Taylor-series-type expansion of the wavefield as a function of the perturbed parameter, which is in this case η or the tilt of the symmetry axis. The expansion with respect to the symmetry axis allows use of an acoustic transversely isotropic media with a vertical symmetry axis (VTI) kernel to estimate the background wavefield and the corresponding perturbation coefficients. The VTI extrapolation kernel is about one-fourth the cost of the transversely isotropic model with a tilt in the symmetry axis kernel. Thus, for a small symmetry axis tilt, the cost of migration using a first-order expansion can be reduced. The effectiveness of the approach was demonstrated on the Marmousi model.
Crossing Statistics of Anisotropic Stochastic Surface
Nezhadhaghighi, M Ghasemi; Yasseri, T; Allaei, S M Vaez
2015-01-01
We use crossing statistics and its generalization to determine the anisotropic direction imposed on a stochastic fields in $(2+1)$Dimension. This approach enables us to examine not only the rotational invariance of morphology but also we can determine the Gaussianity of underlying stochastic field in various dimensions. Theoretical prediction of up-crossing statistics (crossing with positive slope at a given threshold $\\alpha$ of height fluctuation), $\
Mesoscopic Phase Separation in Anisotropic Superconductors
V. I. Yukalov; Yukalova, E. P.
2005-01-01
General properties of anisotropic superconductors with mesoscopic phase separation are analysed. The main conclusions are as follows: Mesoscopic phase separation can be thermodynamically stable only in the presence of repulsive Coulomb interactions. Phase separation enables the appearance of superconductivity in a heterophase sample even if it were impossible in pure-phase matter. Phase separation is crucial for the occurrence of superconductivity in bad conductors. Critical temperature for a...
Anisotropic magnetocapacitance in ferromagnetic-plate capacitors
Haigh, J. A.; Ciccarelli, C.; Betz, A. C.; Irvine, A.; Novák, V.; Jungwirth, T.; Wunderlich, J.
2015-04-01
The capacitance of a parallel-plate capacitor can depend on the applied magnetic field. Previous studies have identified capacitance changes induced via classical Lorentz force or spin-dependent Zeeman effects. Here we measure a magnetization direction-dependent capacitance in parallel-plate capacitors where one plate is a ferromagnetic semiconductor, gallium manganese arsenide. This anisotropic magnetocapacitance is due to the anisotropy in the density of states dependent on the magnetization through the strong spin-orbit interaction.
Anisotropic solutions in f(R) Gravity
Tripathy, S K
2016-01-01
Anisotropic cosmological models are investigated in the frame work of $f(R)$ gravity in the metric formalism. Plane symmetric models are considered to incorporate anisotropy in the expansion rates along different spatial directions. The anisotropy in expansion rates are assumed to be maintained throughout the cosmic evolution. Two accelerating models are constructed by considering different functional forms for f(R). The viability of these models are tested through a stability analysis.
Experimental compaction of anisotropic granular media
Ribière, Philippe; RICHARD, Patrick; Bideau, Daniel; Delannay, Renaud
2005-01-01
We report on experiments to measure the temporal and spatial evolution of packin g arrangements of anisotropic and weakly confined granular material, using high-resolution $\\gamma$-ray adsorption. In these experiments, the particle configurations start from an initially disordered, low-packing-fraction state and under vertical solicitation s evolve to a dense state. We find that the packing fraction evolution is slowed by the grain anisotropy but, as for spherically shaped grains, can be well...
Highly-anisotropic hydrodynamics for central collisions
Ryblewski, Radoslaw
2016-01-01
The framework of leading-order anisotropic hydrodynamics is supplemented with realistic equation of state and self-consistent freeze-out prescription. The model is applied to central proton-nucleus collisions. The results are compared to those obtained within standard Israel-Stewart second-order viscous hydrodynamics. It is shown that the resulting hadron spectra are highly-sensitive to the hydrodynamic approach that has been used.
Tunneling anisotropic magnetoresistance in organic spin valves
Grünewald, M; M. Wahler; Schumann, F; Michelfeit, M.; Gould, C.; Schmidt, R.; Würthner, F.; Schmidt, G.; Molenkamp, L. W.
2011-01-01
We report the observation of tunneling anisotropic magnetoresistance (TAMR) in an organic spin-valve-like structure with only one ferromagnetic electrode. The device is based on a new high mobility perylene diimide-based n-type organic semiconductor. The effect originates from the tunneling injection from the LSMO contact and can thus occur even for organic layers which are too thick to support the assumption of tunneling through the layer. Magnetoresistance measurements show a clear spin-val...
Electromagnetic Effects on Cracking of Anisotropic Polytropes
Sharif, M
2016-01-01
In this paper, we study the electromagnetic effects on stability of spherically symmetric anisotropic fluid distribution satisfying two polytropic equations of state and construct the corresponding generalized Tolman Oppenheimer Volkoff equations. We apply perturbations on matter variables via polytropic constant as well as polytropic index and formulate the force distribution function. It is found that the compact object is stable for feasible choice of perturbed polytropic index in the presence of charge.
Relativistic Bottomonium Spectrum from Anisotropic Lattices
Liao, X.; Manke, T.
2001-01-01
We report on a first relativistic calculation of the quenched bottomonium spectrum from anisotropic lattices. Using a very fine discretisation in the temporal direction we were able to go beyond the non-relativistic approximation and perform a continuum extrapolation of our results from five different lattice spacings (0.04-0.17 fm) and two anisotropies (4 and 5). We investigate several systematic errors within the quenched approximation and compare our results with those from non-relativisti...
Anisotropic power-law k-inflation
Ohashi, Junko; Tsujikawa, Shinji
2013-01-01
It is known that power-law k-inflation can be realized for the Lagrangian $P=Xg(Y)$, where $X=-(\\partial \\phi)^2/2$ is the kinetic energy of a scalar field $\\phi$ and $g$ is an arbitrary function in terms of $Y=Xe^{\\lambda \\phi/M_{pl}}$ ($\\lambda$ is a constant and $M_{pl}$ is the reduced Planck mass). In the presence of a vector field coupled to the inflaton with an exponential coupling $f(\\phi) \\propto e^{\\mu \\phi/M_{pl}}$, we show that the models with the Lagrangian $P=Xg(Y)$ generally give rise to anisotropic inflationary solutions with $\\Sigma/H=constant$, where $\\Sigma$ is an anisotropic shear and $H$ is an isotropic expansion rate. Provided these anisotropic solutions exist in the regime where the ratio $\\Sigma/H$ is much smaller than 1, they are stable attractors irrespective of the forms of $g(Y)$. We apply our results to concrete models of k-inflation such as the generalized dilatonic ghost condensate/the DBI model and we numerically show that the solutions with different initial conditions converge...
ARTc: Anisotropic reflectivity and transmissivity calculator
Malehmir, Reza; Schmitt, Douglas R.
2016-08-01
While seismic anisotropy is known to exist within the Earth's crust and even deeper, isotropic or even highly symmetric elastic anisotropic assumptions for seismic imaging is an over-simplification which may create artifacts in the image, target mis-positioning and hence flawed interpretation. In this paper, we have developed the ARTc algorithm to solve reflectivity, transmissivity as well as velocity and particle polarization in the most general case of elastic anisotropy. This algorithm is able to provide reflectivity solution from the boundary between two anisotropic slabs with arbitrary symmetry and orientation up to triclinic. To achieve this, the algorithm solves full elastic wave equation to find polarization, slowness and amplitude of all six wave-modes generated from the incident plane-wave and welded interface. In the first step to calculate the reflectivity, the algorithm solves properties of the incident wave such as particle polarization and slowness. After calculation of the direction of generated waves, the algorithm solves their respective slowness and particle polarization. With this information, the algorithm then solves a system of equations incorporating the imposed boundary conditions to arrive at the scattered wave amplitudes, and thus reflectivity and transmissivity. Reflectivity results as well as slowness and polarization are then tested in complex computational anisotropic models to ensure their accuracy and reliability. ARTc is coded in MATLAB ® and bundled with an interactive GUI and bash script to run on single or multi-processor computers.
Anisotropic Optical Properties of Layered Germanium Sulfide
Tan, Dezhi; Wang, Feijiu; Mohamed, Nur Baizura; Mouri, Shinichiro; Sandhaya, Koirala; Zhang, Wenjing; Miyauchi, Yuhei; Ohfuchi, Mari; Matsuda, Kazunari
2016-01-01
Two-dimensional (2D) layered materials, transition metal dichalcogenides and black phosphorus, have attracted much interest from the viewpoints of fundamental physics and device applications. The establishment of new functionalities in anisotropic layered 2D materials is a challenging but rewarding frontier, owing to their remarkable optical properties and prospects for new devices. Here, we report the anisotropic optical properties of layered 2D monochalcogenide of germanium sulfide (GeS). Three Raman scattering peaks corresponding to the B3g, A1g, and A2g modes with strong polarization dependence are demonstrated in the GeS flakes, which validates polarized Raman spectroscopy as an effective method for identifying the crystal orientation of anisotropic layered GeS. Photoluminescence (PL) is observed with a peak at around 1.66 eV that originates from the direct optical transition in GeS at room temperature. Moreover, determination of the polarization dependent characteristics of the PL and absorption reveals...
Anisotropic cosmological solutions in massive vector theories
Heisenberg, Lavinia; 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 the anisotropic expansion rate $\\Sigma$ and the isotropic expansion rate $H$ remains nearly constant in the radiation-dominated epoch. In the regime where $\\Sigma/H$ is constant, the spatial vector component $v$ works as a dark radiation with the equation of state close to $1/3$. During the matter era, the ratio $\\Sigma/H$ decreases with the decrease of $v$. As long as the conditions $|\\Sigma| \\ll H$ and $v^2 \\ll \\phi^2$ are satisfied around the onset of late-time cosmic acceleration, where $\\phi$ is the temporal vector ...
Li, Xianping
2010-01-01
Heterogeneous anisotropic diffusion problems arise in the various areas of science and engineering including plasma physics, petroleum engineering, and image processing. Standard numerical methods can produce spurious oscillations when they are used to solve those problems. A common approach to avoid this difficulty is to design a proper numerical scheme and/or a proper mesh so that the numerical solution validates the discrete counterpart (DMP) of the maximum principle satisfied by the continuous solution. A well known mesh condition for the DMP satisfaction by the linear finite element solution of isotropic diffusion problems is the non-obtuse angle condition that requires the dihedral angles of mesh elements to be non-obtuse. In this paper, a generalization of the condition, the so-called anisotropic non-obtuse angle condition, is developed for the finite element solution of heterogeneous anisotropic diffusion problems. The new condition is essentially the same as the existing one except that the dihedral ...
Lin, Bin; Lopes, Pedro E M; Roux, Benoît; MacKerell, Alexander D
2013-08-28
Kirkwood-Buff analysis was performed on aqueous solutions of N-methylacetamide and acetamide using the Chemistry at HARvard Molecular Mechanics additive and Drude polarizable all-atom force fields. Comparison of a range of properties with experimental results, including Kirkwood-Buff integrals, excess coordination numbers, solution densities, partial molar values, molar enthalpy of mixing, showed both models to be well behaved at higher solute concentrations with the Drude model showing systematic improvement at lower solution concentrations. However, both models showed difficulties reproducing experimental activity derivatives and the excess Gibbs energy, with the Drude model performing slightly better. At the molecular level, the improved agreement of the Drude model at low solute concentrations is due to increased structure in the solute-solute and solute-solvent interactions. The present results indicate that the explicit inclusion of electronic polarization leads to improved modeling of dilute solutions even when those properties are not included as target data during force field optimization. PMID:24007020
Maroulis, George
1998-04-01
The electric multipole moments, dipole and quadrupole polarizability and hyperpolarizability of hydrogen chloride have been determined from an extensive and systematic study based on finite-field fourth-order many-body perturbation theory and coupled-cluster calculations. Our best values for the dipole, quadrupole, octopole and hexadecapole moment at the experimental internuclear separation of Re=2.408645a0 are μ=0.4238ea0, Θ=2.67ea02, Ω=3.94ea03, and Φ=13.37ea04, respectively. For the mean and the anisotropy of the dipole polarizability ααβ we recommend ᾱ=17.41±0.02 and Δα=1.60±0.03e2a02Eh-1. For the mean value of the first dipole hyperpolarizability βαβγ we advance β¯=-6.8±0.3e3a03Eh-2. Extensive calculations with a [8s6p6d3f/5s4p2d1f] basis set at the CCSD(T) level of theory yield the R-dependence of the Cartesian components and the mean of the second dipole hyperpolarizability γαβγδ(R)/e4a04Eh-3 around Re as γzzzz(R)=1907+1326(R-Re)+570(R-Re)2+10(R-Re)3-40(R-Re)4, γxxxx(R)=3900+747(R-Re)-65(R-Re)2-38(R-Re)3-7(R-Re)4, γxxzz(R)=962+222(R-Re)+88(R-Re)2+49(R-Re)3+5(R-Re)4, γ¯(R)=3230+841(R-Re)+151(R-Re)2+21(R-Re)3-9(R-Re)4, with z as the molecular axis. The present investigation suggests an estimate of (26.7±0.3)×102e4a04Eh-3 for the Hartree-Fock limit of the mean value γ¯ at Re. CCSD(T) calculations with basis sets of [8s6p6d3f/5s4p2d1f] and [9s7p5d4f/6s5p4d1f] size and MP4 calculations with the even larger [15s12p7d3f/12s7p2d1f] give (7.0±0.3)×102e4a04Eh-3 for the electron correlation effects for this property, thus leading to a recommended value of γ¯=(33.7±0.6)×102e4a04Eh-3. For the quadrupole polarizability Cαβ,γδ/e2a04Eh-1 at Re our best values are Czz,zz=41.68, Cxz,xz=26.11, and Cxx,xx=35.38, calculated with the [9s7p5d4f/6s5p4d1f] basis set at the CCSD(T) level of theory. The following CCSD(T) values were obtained with [8s6p6d3f/5s4p2d1f] at Re: dipole-quadrupole polarizability Aα,βγ/e2a03Eh-1, Az,zz=14.0, and