WorldWideScience

Sample records for nonlinear microscopic polarizabilities

  1. Nonlinear electrophoresis of ideally polarizable particles

    Science.gov (United States)

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

    2014-10-01

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

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

    Science.gov (United States)

    Buyukdagli, Sahin; Ala-Nissila, T

    2013-06-01

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

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

    Science.gov (United States)

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

    2008-01-01

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

  4. Optical nonlinearities and enhanced light transmission in soft-matter systems with tunable polarizabilities.

    Science.gov (United States)

    Man, Weining; Fardad, Shima; Zhang, Ze; Prakash, Jai; Lau, Michael; Zhang, Peng; Heinrich, Matthias; Christodoulides, Demetrios N; Chen, Zhigang

    2013-11-22

    We demonstrate a new class of synthetic colloidal suspensions capable of exhibiting negative polarizabilities, and observe for the first time robust propagation and enhanced transmission of self-trapped light over long distances that would have been otherwise impossible in conventional suspensions with positive polarizabilities. Such light penetration through the strong scattering environment is attributed to the interplay between optical forces and self-activated transparency effects while no thermal effect is involved. By judiciously mixing colloidal particles of both negative and positive polarizabilities, we show that the resulting nonlinear response of these systems can be fine-tuned. Our experimental observations are in agreement with theoretical analysis based on a thermodynamic model that takes into account particle-particle interactions. These results may open up new opportunities in developing soft-matter systems with engineered optical nonlinearities.

  5. Third-order nonlinear polarizabilities of a homologous series of symmetric cyanines

    Science.gov (United States)

    Johr, T.; Werncke, W.; Pfeiffer, M.; Lau, A.; Dähne, L.

    1995-12-01

    Third-order nonlinear polarizabilities of the homologous series of bis(dimethylamino)methine dyes (mono-, tri-, penta-, hepta- and non-amethine) were derived in the static frequency limit from dispersion curves measured by four-wave mixing techniques. Positive signs of the hyperpolarizabilities are obtained for mono- and trimethine: They are caused by positive contributions from δ electrons dominating the negative π electron contributions in the short chains. In the longer chains the hyperpolarizabilities exhibit negative signs and a strong enhancement (≈ - N11) with increasing chain lengths due to the growing number ( N) of contributing π electrons. A static hyperpolarizability of ≈ -1 × 10 -33 esu which is obtained for the nonamethine, is the largest off-resonant experimental value reported for a polymethine dye.

  6. Nonlinearities in sedimentation: a microscopic study

    Science.gov (United States)

    Aurongzeb, Deeder M.

    2005-04-01

    Effect of temperature and surface tension on surface during sedimentation is studied using atomic force microscopy. Effects of surface tension is incorporated by using ˜1 mm radius water droplets. Surface tension of water droplet directed the deposition of dissolved particles around the perimeter of the droplet; leaving almost hollow circle in the middle with light deposition due to the particles being close to the surface. Evaporating shallow water solutions left random salt structures on the surface. Growth exponents are calculated along with the fractal dimension. For sedimentation process in shallow water (depth of ˜2 mm), a transition is observed from continuum model (1.88±0.2) to KPZ (0.406±0.082) universality class around ˜1 μm at room temperature. For droplets evaporation, turbulent (multi-affine) to self-affine transition is observed. Fractal dimensions (FD) for the droplets are found to be between one and two. The FD values are consistent with the fact that competing nonlinear terms are present in the system.

  7. Calculations on the Nonlinear Second—Order Optical Polarizabilities for Series of Donor—C60 Molecules

    Institute of Scientific and Technical Information of China (English)

    刘孝娟; 封继康; 任爱民

    2003-01-01

    The equilibrium geometries and UV-visible spectra of a series of donor-C60 molecules were obtained by means of the AM1 and INDO/CI method,on the basis of accurate geometric and electronic structures.The nonlinear second-order optical polarizabilities were calculated using the method INDO/SDCI combined with the Sum-Over-States(SOS) expression.The calculatedβ(λ=1.34μm) values are 28.81,48.56,57.33,66.99,70.85,85.84,and 142.14(×10-30 esu) for the molecules A,B,C,D,E,F and G,respectively.The frontier orbitals were plot for the representative molecules in order to exhibit the intramolecular charge transfer.The results indicate the introduction of thienylethylene can enhance the NLO response and the dimethylaniline-substituted dithienyl-ethylene-C60 (molecule G) possesses the largest NLO second-order optical polarizability.The large β values can be attributed to the charge transfer between the substituents and C60,as well as within the three-dimensional conjugated sphere of C60.

  8. Nonlinear control techniques for an atomic force microscope system

    Institute of Scientific and Technical Information of China (English)

    Yongchun FANG; Matthew FEEMSTER; Darren DAWSON; Nader M.JALILI

    2005-01-01

    Two nonlinear control techniques are proposed for an atomic force microscope system.Initially,a learning-based control algorithm is developed for the microcantilever-sample system that achieves asymptotic cantilever tip tracking for periodic trajectories.Specifically,the control approach utilizes a learning-based feedforward term to compensate for periodic dynamics and high-gain terms to account for non-periodic dynamics.An adaptive control algorithm is then developed to achieve asymptotic cantilever tip tracking for bounded tip trajectories despite uncertainty throughout the system parameters.Simulation results are provided to illustrate the efficacy and performance of the control strategies.

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

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

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

  10. Atomic polarizabilities

    Energy Technology Data Exchange (ETDEWEB)

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

    2015-01-22

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

  11. Microscopic theory of linear and nonlinear terahertz spectroscopy of semiconductors

    Energy Technology Data Exchange (ETDEWEB)

    Steiner, Johannes

    2008-12-09

    This Thesis presents a fully microscopic theory to describe terahertz (THz)-induced processes in optically-excited semiconductors. The formation process of excitons and other quasi-particles after optical excitation has been studied in great detail for a variety of conditions. Here, the formation process is not modelled but a realistic initial many-body state is assumed. In particular, the linear THz response is reviewed and it is demonstrated that correlated quasi-particles such as excitons and plasmons can be unambiguously detected via THz spectroscopy. The focus of the investigations, however, is on situations where the optically-excited many-body state is excited by intense THz fields. While weak pulses detect the many-body state, strong THz pulses control and manipulate the quasi-particles in a way that is not accessible via conventional techniques. The nonlinear THz dynamics of exciton populations is especially interesting because similarities and differences to optics with atomic systems can be studied. (orig.)

  12. A Microscopic Convexity Principle for Spacetime Convex Solutions of Fully Nonlinear Parabolic Equations

    Institute of Scientific and Technical Information of China (English)

    Chuan Qiang CHEN; Bo Wen HU

    2013-01-01

    We study microscopic spacetime convexity properties of fully nonlinear parabolic partial differential equations.Under certain general structure condition,we establish a constant rank theorem for the spacetime convex solutions of fully nonlinear parabolic equations.At last,we consider the parabolic convexity of solutions to parabolic equations and the convexity of the spacetime second fundamental form of geometric flows.

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

    Science.gov (United States)

    Gorman, C B; Marder, S R

    1993-01-01

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

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

    Science.gov (United States)

    Gorman, Christopher B.; Marder, Seth R.

    1993-12-01

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

  15. Nonlinear Optical Properties of XPh4 (X = B-, C, N+, P+): A New Class of Molecules with a Negative Third-Order Polarizability

    KAUST Repository

    Gieseking, Rebecca L.

    2015-06-22

    Organic π-conjugated materials have been widely used for a variety of nonlinear optical (NLO) applications. Molecules with negative real components Re(γ) of the third-order polarizability, which leads to nonlinear refraction in macroscopic systems, have important benefits for several NLO applications. However, few organic systems studied to date have negative Re(γ) in the long wavelength limit, and all inorganic materials show positive nonlinear refraction in this limit. Here, we introduce a new class of molecules of the form X(C6H5)4, where X = B-, C, N+, and P+, that have negative Re(γ). The molecular mechanism for the NLO properties in these systems is very different from those in typical linear conjugated systems: these systems have a band of excited states involving single-electron excitations within the π-system, several of which have significant coupling to the ground state. Thus, Re(γ) cannot be understood in terms of a simplified essential-state model and must be analyzed in the context of the full sum-over-states expression. Although Re(γ) is significantly smaller than that of other commonly-studied NLO chromophores, the introduction of a new molecular architecture offering the potential for a negative Re(γ) introduces new avenues of molecular design for NLO applications.

  16. Quantized Fields in a Nonlinear Dielectric Medium A Microscopic Approach

    CERN Document Server

    Hillery, M; Hillery, Mark; Mlodinow, Leonard

    1997-01-01

    Theories which have been used to describe the quantized electromagnetic field interacting with a nonlinear dielectric medium are either phenomenological or derived by quantizing the macroscopic Maxwell equations. Here we take a different approach and derive a Hamiltonian describing interacting fields from one which contains both field and matter degrees of freedom. The medium is modelled as a collection of two-level atoms, and these interact with the electromagnetic field. The atoms are grouped into effective spins and the Holstein- Primakoff representation of the spin operators is used to expand them in one over the total spin. When the lowest-order term is combined with the free atomic and field Hamiltonians, a theory of noninteracting polaritons results. When higher-order terms are expressed in terms of polariton operators, standard nonlinear optical interactions emerge.

  17. Microscopic structures from reduction of continuum nonlinear problems

    CERN Document Server

    Lovison, Alberto

    2011-01-01

    We present an application of the Amann-Zehnder exact finite reduction to a class of nonlinear perturbations of elliptic elasto-static problems. We propose the existence of minmax solutions by applying Ljusternik-Schnirelmann theory to a finite dimensional variational formulation of the problem, based on a suitable spectral cut-off. As a by-product, with a choice of fit variables, we establish a variational equivalence between the above spectral finite description and a discrete mechanical model. By doing so, we decrypt the abstract information encoded in the AZ reduction and give rise to a concrete and finite description of the continuous problem.

  18. Nonlinear optical response in condensed phases : A microscopic theory using the multipolar Hamiltonian

    NARCIS (Netherlands)

    Knoester, Jasper; Mukamel, Shaul

    1990-01-01

    A general scheme is presented for calculating the nonlinear optical response in condensed phases that provides a unified picture of excitons, polaritons, retardation, and local-field effects in crystals and in disordered systems. A fully microscopic starting point is taken by considering the evoluti

  19. Features and states of microscopic particles in nonlinear quantum-mechanics systems

    Institute of Scientific and Technical Information of China (English)

    2008-01-01

    In this paper,we present the elementary principles of nonlinear quantum mechanics(NLQM),which is based on some problems in quantum mechanics.We investigate in detail the motion laws and some main properties of microscopic particles in nonlinear quantum systems using these elementary principles.Concretely speaking,we study in this paper the wave-particle duality of the solution of the nonlinear Schr6dinger equation,the stability of microscopic particles described by NLQM,invariances and conservation laws of motion of particles,the Hamiltonian principle of particle motion and corresponding Lagrangian and Hamilton equations,the classical rule of microscopic particle motion,the mechanism and rules of particle collision,the features of reflection and the transmission of particles at interfaces,and the uncertainty relation of particle motion as well as the eigenvalue and eigenequations of particles,and so on.We obtained the invariance and conservation laws of mass,energy and momentum and angular momenturn for the microscopic particles,which are also some elementary and universal laws of matter in the NLQM and give further the methods and ways of solving the above questions.We also find that the laws of motion of microscopic particles in such a case are completely different from that in the linear quantum mechanics(LQM).They have a lot of new properties;for example,the particles possess the real wave-corpuscle duality,obey the classical rule of motion and conservation laws of energy,momentum and mass,satisfy minimum uncertainty relation,can be localized due to the nonlinear interaction,and its position and momentum can also be determined,etc.From these studies,we see clearly that rules and features of microscopic particle motion in NLQM is different from that in LQM.Therefore,the NLQM is a new physical theory,and a necessary result of the development of quantum mechanics and has a correct representation of describing microscopic particles in nonlinear systems,which can

  20. Role of anharmonicities and non-linearities in heavy ion collisions a microscopic approach

    CERN Document Server

    Lanza, E G; Catara, F; Chomaz, P; Volpe, C; Chomaz, Ph.

    1996-01-01

    Using a microscopic approach beyond RPA to treat anharmonicities, we mix two-phonon states among themselves and with one-phonon states. We also introduce non-linear terms in the external field. These non-linear terms and the anharmonicities are not taken into account in the "standard" multiphonon picture. Within this framework we calculate Coulomb excitation of 208Pb and 40Ca by a 208Pb nucleus at 641 and 1000MeV/A. We show with different examples the importance of the non-linearities and anharmonicities for the excitation cross section. We find an increase of 10 % for 208Pb and 20 % for 40Ca of the excitation cross section corresponding to the energy region of the double giant dipole resonance with respect to the "standard" calculation. We also find important effects in the low energy region. The predicted cross section in the DGDR region is found to be rather close to the experimental observation.

  1. Microscopic mechanism for self-organized quasiperiodicity in random networks of nonlinear oscillators.

    Science.gov (United States)

    Burioni, Raffaella; di Santo, Serena; di Volo, Matteo; Vezzani, Alessandro

    2014-10-01

    Self-organized quasiperiodicity is one of the most puzzling dynamical phases observed in systems of nonlinear coupled oscillators. The single dynamical units are not locked to the periodic mean field they produce, but they still feature a coherent behavior, through an unexplained complex form of correlation. We consider a class of leaky integrate-and-fire oscillators on random sparse and massive networks with dynamical synapses, featuring self-organized quasiperiodicity, and we show how complex collective oscillations arise from constructive interference of microscopic dynamics. In particular, we find a simple quantitative relationship between two relevant microscopic dynamical time scales and the macroscopic time scale of the global signal. We show that the proposed relation is a general property of collective oscillations, common to all the partially synchronous dynamical phases analyzed. We argue that an analogous mechanism could be at the origin of similar network dynamics.

  2. Design and Development of Nonlinear Optical Microscope System: Simple Implementation with epi-Illumination Platform

    Directory of Open Access Journals (Sweden)

    Ryu Jiheun

    2015-01-01

    Full Text Available During the research using fluorescence-tagged or auto-fluorescence molecules, meaningful information is often buried deep inside the tissue, not its surface. Therefore, especially in the field of biomedical imaging, acquiring optically sectioned images from deep inside the tissue is very important. As well know already, confocal laser scanning microscopy (the most well-known optical sectioning microscopy gives axially-resolved fluorescence information using the physical background blocking component called pinhole. However, the axial range of imaging is practically limited due to such optical phenomena as the light scattered and absorbed in the tissue. However, nonlinear optical microscopy (e.g. Multiphoton microscopy, harmonic generation microscopy, coherent anti-Stokes Raman spectroscopy realized by the development of ultrafast light sources has been used for visualizing various tissues, especially in vivo, because of their low sensitivity to the limitation caused by the scattering and the absorption of light. Although nonlinear optical microscopy gives deep tissue image, it is not easy for many researcher to build customized nonlinear system. Here, we introduce an easy and simple way designing and developing such nonlinear optical microscope with upright or inverted epi-illumination platform using commercial optical components only.

  3. Ultrasonic nonlinear guided wave inspection of microscopic damage in a composite structure

    Science.gov (United States)

    Zhang, Li; Borigo, Cody; Owens, Steven; Lissenden, Clifford; Rose, Joseph; Hakoda, Chris

    2017-02-01

    Sudden structural failure is a severe safety threat to many types of military and industrial composite structures. Because sudden structural failure may occur in a composite structure shortly after macroscale damage initiates, reliable early diagnosis of microdamage formation in the composite structure is critical to ensure safe operation and to reduce maintenance costs. Ultrasonic guided waves have been widely used for long-range defect detection in various structures. When guided waves are generated under certain excitation conditions, in addition to the traditional linear wave mode (known as the fundamental harmonic wave mode), a number of nonlinear higher-order harmonic wave modes are also be generated. Research shows that the nonlinear parameters of a higher-order harmonic wave mode could have excellent sensitivity to microstructural changes in a material. In this work, we successfully employed a nonlinear guided wave structural health monitoring (SHM) method to detect microscopic impact damage in a 32-layer carbon/epoxy fiber-reinforced composite plate. Our effort has demonstrated that, utilizing appropriate transducer design, equipment, excitation signals, and signal processing techniques, nonlinear guided wave parameter measurements can be reliably used to monitor microdamage initiation and growth in composite structures.

  4. Excited States in Solution through Polarizable Embedding

    DEFF Research Database (Denmark)

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

    2010-01-01

    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......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...... 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...

  5. A compact microscope setup for multimodal nonlinear imaging in clinics and its application to disease diagnostics.

    Science.gov (United States)

    Meyer, Tobias; Baumgartl, Martin; Gottschall, Thomas; Pascher, Torbjörn; Wuttig, Andreas; Matthäus, Christian; Romeike, Bernd F M; Brehm, Bernhard R; Limpert, Jens; Tünnermann, Andreas; Guntinas-Lichius, Orlando; Dietzek, Benjamin; Schmitt, Michael; Popp, Jürgen

    2013-07-21

    The past years have seen increasing interest in nonlinear optical microscopic imaging approaches for the investigation of diseases due to the method's unique capabilities of deep tissue penetration, 3D sectioning and molecular contrast. Its application in clinical routine diagnostics, however, is hampered by large and costly equipment requiring trained staff and regular maintenance, hence it has not yet matured to a reliable tool for application in clinics. In this contribution implementing a novel compact fiber laser system into a tailored designed laser scanning microscope results in a small footprint easy to use multimodal imaging platform enabling simultaneously highly efficient generation and acquisition of second harmonic generation (SHG), two-photon excited fluorescence (TPEF) as well as coherent anti-Stokes Raman scattering (CARS) signals with optimized CARS contrast for lipid imaging for label-free investigation of tissue samples. The instrument combining a laser source and a microscope features a unique combination of the highest NIR transmission and a fourfold enlarged field of view suited for investigating large tissue specimens. Despite its small size and turnkey operation rendering daily alignment dispensable the system provides the highest flexibility, an imaging speed of 1 megapixel per second and diffraction limited spatial resolution. This is illustrated by imaging samples of squamous cell carcinoma of the head and neck (HNSCC) and an animal model of atherosclerosis allowing for a complete characterization of the tissue composition and morphology, i.e. the tissue's morphochemistry. Highly valuable information for clinical diagnostics, e.g. monitoring the disease progression at the cellular level with molecular specificity, can be retrieved. Future combination with microscopic probes for in vivo imaging or even implementation in endoscopes will allow for in vivo grading of HNSCC and characterization of plaque deposits towards the detection of high

  6. Microscopic investigations of the terahertz and the extreme nonlinear optical response of semiconductors

    Energy Technology Data Exchange (ETDEWEB)

    Golde, Daniel

    2010-06-22

    In the major part of this Thesis, we discuss the linear THz response of semiconductor nanostructures based on a microscopic theory. Here, two different problems are investigated: intersubband transitions in optically excited quantum wells and the THz plasma response of two-dimensional systems. In the latter case, we analyze the response of correlated electron and electron-hole plasmas. Extracting the plasma frequency from the linear response, we find significant deviations from the commonly accepted two-dimensional plasma frequency. Besides analyzing the pure plasma response, we also consider an intermediate regime where the response of the electron-hole plasma consists of a mixture of plasma contributions and excitonic transitions. A quantitative experiment-theory comparison provides novel insights into the behavior of the system at the transition from one regime to the other. The discussion of the intersubband transitions mainly focuses on the coherent superposition of the responses from true THz transitions and the ponderomotively accelerated carriers. We present a simple method to directly identify ponderomotive effects in the linear THz response. Apart from that, the excitonic contributions to intersubband transitions are investigated. The last part of the present Thesis deals with a completely different regime. Here, the extreme nonlinear optical response of low-dimensional semiconductor structures is discussed. Formally, extreme nonlinear optics describes the regime of light-matter interaction where the exciting field is strong enough such that the Rabi frequency is comparable to or larger than the characteristic transition frequency of the investigated system. Here, the Rabi frequency is given by the product of the electrical field strength and the dipole-matrix element of the respective transition. Theoretical investigations have predicted a large number of novel nonlinear effects arising for such strong excitations. Some of them have been observed in

  7. 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.

  8. Neutron electric polarizability

    CERN Document Server

    Alexandru, Andrei

    2009-01-01

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

  9. The polarizabilities of neon

    Science.gov (United States)

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

    1989-01-01

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

  10. Polarizable Density Embedding

    DEFF Research Database (Denmark)

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

    2015-01-01

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

  11. Polarizability Measurements at MAMI

    Science.gov (United States)

    Hornidge, David; A2 Collaboration at MAMI Collaboration

    2017-01-01

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

  12. Polarizable force fields.

    Science.gov (United States)

    Antila, Hanne S; Salonen, Emppu

    2013-01-01

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

  13. Relativistic effects on linear and nonlinear polarizabilities studied by effective-core potential, Douglas-Kroll, and Dirac-Hartree-Fock response theory

    DEFF Research Database (Denmark)

    Norman, Patrick; Schimmelpfennig, Bernd; Ruud, Kenneth;

    2002-01-01

    A systematic investigation of a hierarchy of methods for including relativistic effects in the calculation of linear and nonlinear optical properties was carried out. The simple ECP method and the more involved spin-averaged Douglas-Kroll approximation were compared to benchmark results obtained ...

  14. Polarizable protein packing.

    Science.gov (United States)

    Ng, Albert H; Snow, Christopher D

    2011-05-01

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

  15. Polarizable protein packing

    KAUST Repository

    Ng, Albert H.

    2011-01-24

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

  16. Structure versus solvent effects on nonlinear optical properties of push-pull systems: a quantum-mechanical study based on a polarizable continuum model.

    Science.gov (United States)

    Corozzi, Alessandro; Mennucci, Benedetta; Cammi, Roberto; Tomasi, Jacopo

    2009-12-31

    A quantum mechanical investigation on the effects of the solvent and the structure on nonlinear optical activity of a class of merocyanine compounds has been conducted. The interplay of the two effects on the first hyperpolarizability, computed at density functional theory and second-order Møller-Plesset level, has been analyzed in combination with ground state properties and geometries and excited state energies and dipoles. A critical analysis of the simplified two-level model has also been presented.

  17. 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.

  18. Molecular Properties through Polarizable Embedding

    DEFF Research Database (Denmark)

    Olsen, Jógvan Magnus Haugaard; Kongsted, Jacob

    2011-01-01

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

  19. Dark-gray soliton transformations: possibility to study microscopic quantum phenomena by nonlinear optical methods

    Science.gov (United States)

    Hernández-Tenorio, C.; Serkin, V. N.; Belyaeva, T. L.; Peña-Moreno, R.; Morales-Lara, L.

    2015-01-01

    The nonlinear Schrödinger equation (NLSE) model with an external harmonic potential is one of the most important in modern science. This model makes it possible to analyze a variety of nonlinear phenomena, in nonlinear optics and laser physics, biophysics and in the theory of Bose-Einstein condensation of atoms. It is shown that the main specific feature of the dynamics of dark GP matter wave solitons in a parabolic trap is the formation of solitons with dynamically changing form-factors producing the periodic variation in the modulation depth (the degree of "blackness") of dark solitons. In general, the period of dark soliton oscillations in trapping potential depends on the specific conditions of the experiment and does not coincide with the oscillation period of a linear quantum-mechanical oscillator. In the case of an immobile pedestal in the trap, the oscillation period of the black soliton considerably increases because of the periodic transformation of the black soliton to the gray one and vice versa. Surprisingly, that if the dark soliton is superimposed on the base pedestal oscillating in the trap and displaced from the trap center, the oscillation period of the dark soliton coincides with the period of oscillations of the linear harmonic oscillator, while the dynamics of the dark soliton is similar to that of a classical particle obeying the Newton mechanics laws.

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

    Science.gov (United States)

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

    1982-01-01

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

  1. Real-space post-processing correction of thermal drift and piezoelectric actuator nonlinearities in scanning tunneling microscope images

    CERN Document Server

    Yothers, Mitchell P; Bumm, Lloyd A

    2016-01-01

    We have developed a real-space method to correct distortion due to thermal drift and piezoelectric actuator nonlinearities on scanning tunneling microscope images using Matlab. The method uses the known structures typically present in high-resolution atomic and molecularly-resolved images as an internal standard. Each image feature (atom or molecule) is first identified in the image. The locations of each feature's nearest neighbors (NNs) are used to measure the local distortion at that location. The local distortion map across the image is simultaneously fit to our distortion model, which includes thermal drift in addition to piezoelectric actuator hysteresis and creep. The image coordinates of the features and image pixels are corrected using an inverse transform from the distortion model. We call this technique the thermal-drift, hysteresis, and creep transform (DHCT). Performing the correction in real space allows defects, domain boundaries, and step edges to be excluded with a spatial mask. Additional re...

  2. Sub-diffraction imaging on standard microscopes through photobleaching microscopy with non-linear processing.

    Science.gov (United States)

    Munck, Sebastian; Miskiewicz, Katarzyna; Sannerud, Ragna; Menchon, Silvia A; Jose, Liya; Heintzmann, Rainer; Verstreken, Patrik; Annaert, Wim

    2012-05-01

    Visualization of organelles and molecules at nanometer resolution is revolutionizing the biological sciences. However, such technology is still limited for many cell biologists. We present here a novel approach using photobleaching microscopy with non-linear processing (PiMP) for sub-diffraction imaging. Bleaching of fluorophores both within the single-molecule regime and beyond allows visualization of stochastic representations of sub-populations of fluorophores by imaging the same region over time. Our method is based on enhancing the probable positions of the fluorophores underlying the images. The random nature of the bleached fluorophores is assessed by calculating the deviation of the local actual bleached fluorescence intensity to the average bleach expectation as given by the overall decay of intensity. Subtracting measured from estimated decay images yields differential images. Non-linear enhancement of maxima in these diffraction-limited differential images approximates the positions of the underlying structure. Summing many such processed differential images yields a super-resolution PiMP image. PiMP allows multi-color, three-dimensional sub-diffraction imaging of cells and tissues using common fluorophores and can be implemented on standard wide-field or confocal systems.

  3. Modeling off-resonant nonlinear-optical cascading in mesoscopic thin films and guest-host molecular systems

    CERN Document Server

    Dawson, Nathan J; Crescimanno, Michael

    2013-01-01

    We develop a model for off-resonant microscopic cascading of scalar polarizabilities using a self-consistent field approach, and use it to study the effects of boundaries on mesoscopic systems of nonlinear polarizable atoms and molecules. We find that higher-ordered susceptibilities can be enhanced by increasing the surface-to-volume ratio through reducing the distance between boundaries perpendicular to the linear polarization. We also show lattice scaling effects on the effective nonlinear refractive indices for Gaussian beams, and illustrate finite size effects on dipole field distributions in films subject to long-wavelength propagating fields. We derive simplified expressions for the microscopic cascading of the nonlinear optical response in guest-host systems.

  4. Multimodal optical setup for nonlinear and fluorescence lifetime imaging microscopies: improvement on a commercial confocal inverted microscope

    Science.gov (United States)

    Pelegati, V. B.; Adur, J.; de Thomaz, A. A.; Almeida, D. B.; Baratti, M. O.; Carvalho, H. F.; Cesar, C. L.

    2012-03-01

    In this work we proposed and built a multimodal optical setup that extends a commercially available confocal microscope (Olympus FV300) to include nonlinear optical (NLO) microscopy and fluorescence lifetime imaging microscopy (FLIM). The NLO microscopies included two-photon fluorescence (TPFE), Second Harmonic Generation (SHG) and Third Harmonic Generation (THG). The whole system, including FLIM, used only one laser source composed of an 80 MHz femtosecond laser. The commercial Ti:sapphire lasers can be tuned up to 690-1040 nm bringing the THG signal to the 350 nm region where most microscope optics do not work. However, the third harmonic is only generated at the sample, meaning that we only have to take care of the collection optics. To do that we used a remote photomultiplier to acquire the THG signal at the 310-350 nm wavelength window. After performing the tests to guarantee that we are observing actually SHG/THG signals we than used this system to acquire multimodal images of several biological samples, from epithelial cancer to vegetables. The ability to see the collagen network together with the cell nuclei proved to be important for cancer tissues diagnosis. Moreover, FLIM provides information about the cell metabolism, also very important for cancer cell processes.

  5. Nucleon Polarizibilities for Virtual Photons

    CERN Document Server

    Edelmann, J; Piller, G; Weise, W

    1998-01-01

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

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

    NARCIS (Netherlands)

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

    1997-01-01

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

  7. Pion polarizabilities: Theory vs Experiment

    CERN Document Server

    Ivanov, Mikhail A

    2015-01-01

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

  8. Theory and applications of atomic and ionic polarizabilities

    Energy Technology Data Exchange (ETDEWEB)

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

    2010-10-28

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

  9. Electronic polarizability of ionic crystals

    Science.gov (United States)

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

    1992-01-01

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

  10. Hollow-pyramid based scanning near-field optical microscope coupled to femtosecond pulses: A tool for nonlinear optics at the nanoscale

    Science.gov (United States)

    Celebrano, Michele; Biagioni, Paolo; Zavelani-Rossi, Margherita; Polli, Dario; Labardi, Massimiliano; Allegrini, Maria; Finazzi, Marco; Duò, Lamberto; Cerullo, Giulio

    2009-03-01

    We describe an aperture scanning near-field optical microscope (SNOM) using cantilevered hollow pyramid probes coupled to femtosecond laser pulses. Such probes, with respect to tapered optical fibers, present higher throughput and laser power damage threshold, as well as greater mechanical robustness. In addition, they preserve pulse duration and polarization in the near field. The instrument can operate in two configurations: illumination mode, in which the SNOM probe is used to excite the nonlinear response in the near field, and collection mode, where it collects the nonlinear emission following far-field excitation. We present application examples highlighting the capability of the system to observe the nonlinear optical response of nanostructured metal surfaces (gold projection patterns and gold nanorods) with sub-100-nm spatial resolution.

  11. Synthesis, structure, linear and third-order nonlinear optical behavior of N-(3-hydroxybenzalidene)4-bromoaniline

    Science.gov (United States)

    Karakaş, Aslı; Ünver, Hüseyin; Elmali, Ayhan

    2008-04-01

    N-(3-Hydroxybenzalidene)4-bromoaniline has been synthesized. Its crystal structure has been determined by X-ray diffraction analysis. To investigate microscopic third-order nonlinear optical (NLO) behavior of the title compound, we have computed both dispersion-free (static) and also frequency-dependent (dynamic) linear polarizabilities ( α) and second hyperpolarizabilities ( γ) at λ = 825-1125 nm and 1050-1600 nm wavelength areas using time-dependent Hartree-Fock (TDHF) method. The one-photon absorption (OPA) characterization has been theoretically obtained by means of configuration interaction (CI) method. The maximum OPA wavelengths are estimated in the UV region to be shorter than 450 nm, showing good optical transparency to the visible light. According to ab-initio calculation results on (hyper)polarizabilities, the synthesized molecule exhibits second hyperpolarizabilities with non-zero values, and it might have microscopic third-order NLO behavior.

  12. Pion Polarizability at CERN COMPASS

    CERN Document Server

    Moinester, Murray

    2014-01-01

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

  13. Nonlocality in uniaxially polarizable media

    CERN Document Server

    Gorlach, Maxim A

    2015-01-01

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

  14. Handheld nonlinear microscope system comprising a 2 MHz repetition rate, mode-locked Yb-fiber laser for in vivo biomedical imaging.

    Science.gov (United States)

    Krolopp, Ádám; Csákányi, Attila; Haluszka, Dóra; Csáti, Dániel; Vass, Lajos; Kolonics, Attila; Wikonkál, Norbert; Szipőcs, Róbert

    2016-09-01

    A novel, Yb-fiber laser based, handheld 2PEF/SHG microscope imaging system is introduced. It is suitable for in vivo imaging of murine skin at an average power level as low as 5 mW at 200 kHz sampling rate. Amplified and compressed laser pulses having a spectral bandwidth of 8 to 12 nm at around 1030 nm excite the biological samples at a ~1.89 MHz repetition rate, which explains how the high quality two-photon excitation fluorescence (2PEF) and second harmonic generation (SHG) images are obtained at the average power level of a laser pointer. The scanning, imaging and detection head, which comprises a conventional microscope objective for beam focusing, has a physical length of ~180 mm owing to the custom designed imaging telescope system between the laser scanner mirrors and the entrance aperture of the microscope objective. Operation of the all-fiber, all-normal dispersion Yb-fiber ring laser oscillator is electronically controlled by a two-channel polarization controller for Q-switching free mode-locked operation. The whole nonlinear microscope imaging system has the main advantages of the low price of the fs laser applied, fiber optics flexibility, a relatively small, light-weight scanning and detection head, and a very low risk of thermal or photochemical damage of the skin samples.

  15. 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.

  16. Polarizabilities of nonreciprocal bianisotropic particles

    CERN Document Server

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

    2014-01-01

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

  17. Calculation of the microscopic and macroscopic linear and nonlinear optical properties of liquid acetonitrile. II. Local fields and linear and nonlinear susceptibilities in quadrupolar approximation.

    Science.gov (United States)

    Avramopoulos, A; Papadopoulos, M G; Reis, H

    2007-03-15

    A discrete model based on the multipolar expansion including terms up to hexadecapoles was employed to describe the electrostatic interactions in liquid acetonitrile. Liquid structures obtained form molecular dynamics simulations with different classical, nonpolarizable potentials were used to analyze the electrostatic interactions. The computed average local field was employed for the determination of the environmental effects on the linear and nonlinear electrical molecular properties. Dipole-dipole interactions yield the dominant contribution to the local field, whereas higher multipolar contributions are small but not negligible. Using the effective in-phase properties, macroscopic linear and nonlinear susceptibilities of the liquid were computed. Depending on the partial charges describing the Coulomb interactions of the force field employed, either the linear properties (refractive index and dielectric constant) were reproduced in good agreement with experiment or the nonlinear properties [third-harmonic generation (THG) and electric field induced second-harmonic (EFISH) generation] and the bulk density but never both sets of properties together. It is concluded that the partial charges of the force fields investigated are not suitable for reliable dielectric properties. New methods are probably necessary for the determination of partial charges, which should take into account the collective and long-range nature of electrostatic interactions more precisely.

  18. Excited States in Solution through Polarizable Embedding

    DEFF Research Database (Denmark)

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

    2010-01-01

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

  19. Understanding the Magnetic Polarizability Tensor

    CERN Document Server

    Ledger, P D

    2015-01-01

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

  20. Classification of Simple Oxides: A Polarizability Approach

    Science.gov (United States)

    Dimitrov, Vesselin; Komatsu, Takayuki

    2002-01-01

    A simple oxide classification has been proposed on the basis of correlation between electronic polarizabilities of the ions and their binding energies determined by XPS. Three groups of oxides have been considered taking into account the values obtained on refractive-index- or energy-gap-based oxide ion polarizability, cation polarizability, optical basicity, O 1s binding energy, metal (or nonmetal) binding energy, and Yamashita-Kurosawa's interaction parameter of the oxides. The group of semicovalent predominantly acidic oxides includes BeO, B2O3, P2O5, SiO2, Al2O3, GeO2, and Ga2O3 with low oxide ion polarizability, high O 1s binding energy, low cation polarizability, high metal (or nonmetal) outermost binding energy, comparatively low optical basicity, and strong interionic interaction, leading to the formation of strong covalent bonds. Some main group oxides so-called ionic or basic such as CaO, In2O3, SnO2, and TeO2 and most transition metal oxides show relatively high oxide ion polarizability, O 1s binding energy in a very narrow medium range, high cation polarizability, and low metal (or nonmetal) binding energy. Their optical basicity varies in a narrow range and it is close to that of CaO. The group of very ionic or very basic oxides includes CdO, SrO, and BaO as well as PbO, Sb2O3, and Bi2O3, which possess very high oxide ion polarizability, low O 1s binding energy, very high cation polarizability, and very low metal (or nonmetal) binding energy. Their optical basicity is higher than that of CaO and the interionic interaction is very weak, giving rise to the formation of very ionic chemical bonds.

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

    Science.gov (United States)

    Karim, Omar A.

    1991-10-01

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

  2. 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.

  3. Temperature and non-linear response of cantilever-type mechanical oscillators used in atomic force microscopes with interferometric detection

    Energy Technology Data Exchange (ETDEWEB)

    Fläschner, G.; Ruschmeier, K.; Schwarz, A., E-mail: aschwarz@physnet.uni-hamburg.de; Wiesendanger, R. [Institut für Angewandte Physik, Universität Hamburg, Jungiusstrasse 11, 20355 Hamburg (Germany); Bakhtiari, M. R.; Thorwart, M. [I. Institut für Theoretische Physik, Universität Hamburg, Jungiusstrae 9, 20355 Hamburg (Germany)

    2015-03-23

    The sensitivity of atomic force microscopes is fundamentally limited by the cantilever temperature, which can be, in principle, determined by measuring its thermal spectrum and applying the equipartition theorem. However, the mechanical response can be affected by the light field inside the cavity of a Fabry-Perot interferometer due to light absorption, radiation pressure, photothermal forces, and laser noise. By evaluating the optomechanical Hamiltonian, we are able to explain the peculiar distance dependence of the mechanical quality factor as well as the appearance of thermal spectra with symmetrical Lorentzian as well as asymmetrical Fano line shapes. Our results can be applied to any type of mechanical oscillator in an interferometer-based detection system.

  4. Polarizability Matrix Extraction of a Bianisotropic Metamaterial from the Scattering Parameters of Normally Incident Plane Waves

    Directory of Open Access Journals (Sweden)

    T. D. Karamanos

    2012-11-01

    Full Text Available In this paper, a polarizability matrix retrieval method for bianisotropic metamaterials is presented. Assuming that scatterers can be modeled by electric and magnetic pointdipoles located at their centers, the induced dipole moments are analytically related to the normally incident fields, while the scattered fields are also analytically obtained for two individual cases of normal wave incidence. The latter can be combined with the incident fields, to express the desired polarizabilities, with regard to the measured or simulated scattering parameters. In this way, the polarizability matrix can be extracted by solving the resulting non-linear system of equations. The proposed technique is applied to two different split-ring resonator structures and reveals very good agreement with previously reported techniques.

  5. A force-level theory of the rheology of entangled rod and chain polymer liquids. I. Tube deformation, microscopic yielding, and the nonlinear elastic limit

    Science.gov (United States)

    Schweizer, Kenneth S.; Sussman, Daniel M.

    2016-12-01

    We employ a first-principles-based, force-level approach to construct the anharmonic tube confinement field for entangled fluids of rigid needles, and also for chains described at the primitive-path (PP) level in two limiting situations where chain stretch is assumed to either be completely equilibrated or unrelaxed. The influence of shear and extensional deformation and polymer orientation is determined in a nonlinear elastic limit where dissipative relaxation processes are intentionally neglected. For needles and PP-level chains, a self-consistent analysis of transverse polymer harmonic dynamical fluctuations predicts that deformation-induced orientation leads to tube weakening or widening. In contrast, for deformed polymers in which chain stretch does not relax, we find tube strengthening or compression. For all three systems, a finite maximum transverse entanglement force localizing the polymers in effective tubes is predicted. The conditions when this entanglement force can be overcome by an externally applied force associated with macroscopic deformation can be crisply defined in the nonlinear elastic limit, and the possibility of a "microscopic absolute yielding" event destroying the tube confinement can be analyzed. For needles and contour-relaxed PP chains, this force imbalance occurs at a stress of order the equilibrium shear modulus and a strain of order unity, corresponding to a mechanically fragile entanglement tube field. However, for unrelaxed stretched chains, tube compression stabilizes transverse polymer confinement, and there appears to be no force imbalance. These results collectively suggest that the crossover from elastic to irreversible viscous response requires chain retraction to initiate disentanglement. We qualitatively discuss comparisons with existing phenomenological models for nonlinear startup shear, step strain, and creep rheology experiments.

  6. Integrated nonlinear optical imaging microscope for on-axis crystal detection and centering at a synchrotron beamline

    Energy Technology Data Exchange (ETDEWEB)

    Madden, Jeremy T.; Toth, Scott J.; Dettmar, Christopher M.; Newman, Justin A.; Oglesbee, Robert A.; Hedderich, Hartmut G.; Everly, R. Michael [Purdue University, 560 Oval Drive, West Lafayette, IN 47906 (United States); Becker, Michael [Advanced Photon Source, Argonne National Laboratory, 9700 South Cass Avenue, Argonne, IL 60439 (United States); Ronau, Judith A. [Purdue University, 560 Oval Drive, West Lafayette, IN 47906 (United States); Buchanan, Susan K. [National Institutes of Health, Building 50, Room 4503, 50 South Drive, Bethesda, MD 20814 (United States); Cherezov, Vadim [The Scripps Research Institute, 10550 North Torrey Pines Road, La Jolla, CA 92037 (United States); Morrow, Marie E. [Purdue University, 560 Oval Drive, West Lafayette, IN 47906 (United States); Xu, Shenglan; Ferguson, Dale; Makarov, Oleg [Advanced Photon Source, Argonne National Laboratory, 9700 South Cass Avenue, Argonne, IL 60439 (United States); Das, Chittaranjan [Purdue University, 560 Oval Drive, West Lafayette, IN 47906 (United States); Fischetti, Robert [Advanced Photon Source, Argonne National Laboratory, 9700 South Cass Avenue, Argonne, IL 60439 (United States); Simpson, Garth J., E-mail: gsimpson@purdue.edu [Purdue University, 560 Oval Drive, West Lafayette, IN 47906 (United States)

    2013-07-01

    Nonlinear optical (NLO) instrumentation has been integrated with synchrotron X-ray diffraction for combined single-platform analysis, examining the viability of NLO microscopy as an alternative to the conventional X-ray raster scan for the purposes of sample centering. Second-harmonic generation microscopy and two-photon excited ultraviolet fluorescence microscopy were evaluated for crystal detection, and assessed by X-ray raster scanning. Nonlinear optical (NLO) instrumentation has been integrated with synchrotron X-ray diffraction (XRD) for combined single-platform analysis, initially targeting applications for automated crystal centering. Second-harmonic-generation microscopy and two-photon-excited ultraviolet fluorescence microscopy were evaluated for crystal detection and assessed by X-ray raster scanning. Two optical designs were constructed and characterized; one positioned downstream of the sample and one integrated into the upstream optical path of the diffractometer. Both instruments enabled protein crystal identification with integration times between 80 and 150 µs per pixel, representing a ∼10{sup 3}–10{sup 4}-fold reduction in the per-pixel exposure time relative to X-ray raster scanning. Quantitative centering and analysis of phenylalanine hydroxylase from Chromobacterium violaceum cPAH, Trichinella spiralis deubiquitinating enzyme TsUCH37, human κ-opioid receptor complex kOR-T4L produced in lipidic cubic phase (LCP), intimin prepared in LCP, and α-cellulose samples were performed by collecting multiple NLO images. The crystalline samples were characterized by single-crystal diffraction patterns, while α-cellulose was characterized by fiber diffraction. Good agreement was observed between the sample positions identified by NLO and XRD raster measurements for all samples studied.

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

    CERN Document Server

    Olsen, Seth

    2010-01-01

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

  8. Static and dynamic electronic (hyper)polarizabilities of dimethylnaphthalene isomers: characterization of spatial contributions by density analysis.

    Science.gov (United States)

    Alparone, Andrea

    2013-01-01

    Static and frequency-dependent electronic (hyper)polarizabilities of the dimethylnaphthalene (DMN) isomers were computed in vacuum using the Coulomb-attenuating Density Functional Theory method. The nonlinear optical Second Harmonic Generation (SHG) and Electro-Optical Pockels Effect (EOPE) were investigated at the characteristic Nd:YAG laser wavelength of 1064 nm. The response electric properties especially the longitudinal polarizability, polarizability anisotropy, and first-order hyperpolarizability are significantly affected by the position of the methyl groups. The SHG and EOPE techniques can be potentially useful to discriminate the α,α-DMN isomers (2,6-DMN analysis calculations. The predicted polarizabilities exhibit good linear relationships with the experimental first-order biomass-normalized rate coefficient, a physicochemical property connected to the rates of biodegradation processes of polycyclic aromatic hydrocarbons.

  9. Polarizable vacuum analysis of electromagnetic fields

    CERN Document Server

    Ye, Xing-Hao

    2009-01-01

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

  10. Exciton polarizability in semiconductor nanocrystals.

    Science.gov (United States)

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

    2006-11-01

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

  11. Microscopic and macroscopic polarization within a combined quantum mechanics and molecular mechanics model.

    Science.gov (United States)

    Jensen, L; Swart, Marcel; van Duijnen, Piet Th

    2005-01-15

    A polarizable quantum mechanics and molecular mechanics model has been extended to account for the difference between the macroscopic electric field and the actual electric field felt by the solute molecule. This enables the calculation of effective microscopic properties which can be related to macroscopic susceptibilities directly comparable with experimental results. By separating the discrete local field into two distinct contribution we define two different microscopic properties, the so-called solute and effective properties. The solute properties account for the pure solvent effects, i.e., effects even when the macroscopic electric field is zero, and the effective properties account for both the pure solvent effects and the effect from the induced dipoles in the solvent due to the macroscopic electric field. We present results for the linear and nonlinear polarizabilities of water and acetonitrile both in the gas phase and in the liquid phase. For all the properties we find that the pure solvent effect increases the properties whereas the induced electric field decreases the properties. Furthermore, we present results for the refractive index, third-harmonic generation (THG), and electric field induced second-harmonic generation (EFISH) for liquid water and acetonitrile. We find in general good agreement between the calculated and experimental results for the refractive index and the THG susceptibility. For the EFISH susceptibility, however, the difference between experiment and theory is larger since the orientational effect arising from the static electric field is not accurately described.

  12. Microscopic Polyangiitis

    Science.gov (United States)

    ... are here: Home / Types of Vasculitis / Microscopic Polyangiitis Microscopic Polyangiitis First Description Who gets Microscopic Polyangiitis (the “ ... differences as to justify separate classifications. Who gets Microscopic Polyangiitis? A typical patient MPA can affect individuals ...

  13. Shining Light on Polarizable Dark Particles

    CERN Document Server

    Fichet, Sylvain

    2016-01-01

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

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

    Science.gov (United States)

    Woo Kim, Hyun; Rhee, Young Min

    2012-07-30

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

  15. Polarizable water model for Dissipative Particle Dynamics

    Science.gov (United States)

    Pivkin, Igor; Peter, Emanuel

    2015-11-01

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

  16. The polarizable embedding coupled cluster method

    DEFF Research Database (Denmark)

    Sneskov, Kristian; Schwabe, Tobias; Kongsted, Jacob

    2011-01-01

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

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

    Science.gov (United States)

    Ferrighi, Lara; Frediani, Luca; Ruud, Kenneth

    2010-01-01

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

  18. Orientational Polarizability and Stress Response of Biological Cells

    Science.gov (United States)

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

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

  19. Nucleon polarizabilities in the perturbative chiral quark model

    CERN Document Server

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

    2006-01-01

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

  20. Polarizabilities of Impurity Doped Quantum Dots Under Pulsed Field: Role of Multiplicative White Noise

    Science.gov (United States)

    Saha, Surajit; Ghosh, Manas

    2016-02-01

    We perform a rigorous analysis of the profiles of a few diagonal and off-diagonal components of linear ( α xx , α yy , α xy , and α yx ), first nonlinear ( β xxx , β yyy , β xyy , and β yxx ), and second nonlinear ( γ xxxx , γ yyyy , γ xxyy , and γ yyxx ) polarizabilities of quantum dots exposed to an external pulsed field. Simultaneous presence of multiplicative white noise has also been taken into account. The quantum dot contains a dopant represented by a Gaussian potential. The number of pulse and the dopant location have been found to fabricate the said profiles through their interplay. Moreover, a variation in the noise strength also contributes evidently in designing the profiles of above polarizability components. In general, the off-diagonal components have been found to be somewhat more responsive to a variation of noise strength. However, we have found some exception to the above fact for the off-diagonal β yxx component. The study projects some pathways of achieving stable, enhanced, and often maximized output of linear and nonlinear polarizabilities of doped quantum dots driven by multiplicative noise.

  1. Polarizability tensor and Kramers-Heisenberg induction

    NARCIS (Netherlands)

    Wijers, C.M.J.

    2004-01-01

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

  2. Scalar Static Polarizabilities of Lanthanides and Actinides

    CERN Document Server

    Dzuba, V A; Flambaum, V V

    2014-01-01

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

  3. Relativistic corrections to molecular dynamic dipole polarizabilities

    DEFF Research Database (Denmark)

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

    1995-01-01

    Using response function methods we report calculations of the dynamic isotropic polarizability of SnH4 and PbH4 and of the relativistic corrections to it in the random phase approximation and at the correlated multiconfigurational linear response level of approximation. All relativistic corrections...

  4. 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.

  5. Dipole polarizabilities of medium-sized gold clusters

    Science.gov (United States)

    Wang, Jinlan; Yang, Mingli; Jellinek, Julius; Wang, Guanghou

    2006-08-01

    The dipole polarizabilities of two families of low-lying structures, cage, and space filling, of the medium-sized AuN (N=32,38,44,50,56) clusters are studied using gradient-corrected density functional theory and finite field method. Both dipole moments and polarizabilities exhibit clear shape-dependent features and the cage structures have systematically smaller dipole moments and larger polarizabilities than the space-filling isomers. The mean polarizability per atom increases with cluster size for the cage structures, but it decreases slowly and tends to approach a constant for the space-filling structures. A linearly correlation between polarizability and cluster volume is noted, complying with the jellium model prediction for spherical metal clusters. The electronic effects including HOMO-LUMO gap and ionization energy on polarizabilities are also explored. The geometric effects play a dominant role on the determination of the polarizability of the cluster over the electronic effects.

  6. NQR parameters of complexes and polarizability effect.

    Science.gov (United States)

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

    2012-01-01

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

  7. Radiative corrections to the polarizability of helium.

    Science.gov (United States)

    Łach, Grzegorz; Jeziorski, Bogumił; Szalewicz, Krzysztof

    2004-06-11

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

  8. Tests of Electric Polarizability on the Lattice

    CERN Document Server

    Guerrero, V X; Christensen, J

    2008-01-01

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

  9. Electronic structure and polarizability of metallic nanoshells

    Science.gov (United States)

    Prodan, E.; Nordlander, P.

    2002-01-01

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

  10. Infrared dynamic polarizability of HD+ rovibrational states

    CERN Document Server

    Koelemeij, J C J

    2011-01-01

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

  11. Infrared up-conversion microscope

    DEFF Research Database (Denmark)

    2014-01-01

    There is presented an up-conversion infrared microscope (110) arranged for imaging an associated object (130), wherein the up-conversion infrared microscope (110) comprises a non-linear crystal (120) arranged for up-conversion of infrared electromagnetic radiation, and wherein an objective optical...

  12. 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.

  13. Excited states in large molecular systems through polarizable embedding

    DEFF Research Database (Denmark)

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

    2016-01-01

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

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

    Institute of Scientific and Technical Information of China (English)

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

    2005-01-01

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

  15. Polarizable Poisson-Boltzmann equation: the study of polarizability effects on the structure of a double layer.

    Science.gov (United States)

    Frydel, Derek

    2011-06-21

    We incorporate ion polarizabilities into the Poisson-Boltzmann equation by modifying the effective dielectric constant and the Boltzmann distribution of ions. The extent of the polarizability effects is controlled by two parameters, γ(1) and γ(2); γ(1) determines the polarization effects in a dilute system and γ(2) regulates the dependence of the polarizability effects on the concentration of ions. For a polarizable ion in an aqueous solution γ(1) ≈ 0.01 and the polarizability effects are negligible. The conditions where γ(1) and/or γ(2) are large and the polarizability is relevant involve the low dielectric constant media, high surface charge, and/or large ionic concentrations. © 2011 American Institute of Physics

  16. Linear and nonlinear optical properties of tellurite glasses

    Science.gov (United States)

    Jin, Zhian

    Tellurite glasses have been widely studied from bulk materials to structured devices, with the emphasis on the development of nonlinear optical fibers to demonstrate the functionalities of supercontinuum generation, erbium doped fiber amplifier and Raman amplifiers, etc. The new type tellurite-based optical fibers exhibit superior advantages over conventional silica ones, due to their high optical nonlinearity, broad transmission window, high rare earth element solubility and Raman gain intensity. Like silica fibers, tellurite fibers may also incorporate various fiber structures including solid core-cladding one and microstructure one (e.g. photonic crystal). The fiber loss was ever reported as low as ˜1dB/m using rod-in-tube fabrication process. Beyond all those progresses, little success has been made on improving the optical nonlinear property of tellurite glasses chi(3) ˜ 50 times bigger than fused silica). The challenge remains for tellurite glasses that their optical nonlinearity is more than 1 order smaller to compare with chalcogenides, although they are more stable chemically and structurally. In this work, after carefully reviewing the trend of optical nonlinearity for solid glasses, we adopted two strategies to potentially increase the linear and third-order optical nonlinear properties for tellurite glasses. A more polarizable electronic excitation may be achievable by introducing chalcogen elements (e.g. Sulfur or Selenium) into TeO2 vitreous network and synthesizing glasses with a linear helical chainlike structure. The ab initio computational results of microscopic hyper-polarizabilities of hypothetical mixed - 2 - tellurite chalcogenide glass molecular structure (TeO2(TeOX)n) confirmed the enhanced effect as Te-X (X=S or Se) bonds exist and the molecular size (n) grows. Quantitative estimates of the macroscopic linear and nonlinear properties for a mixed glass made from chains of n = 5 units leads to a conclusion that the extra Te-S (or Te

  17. Microscope basics.

    Science.gov (United States)

    Sluder, Greenfield; Nordberg, Joshua J

    2013-01-01

    This chapter provides information on how microscopes work and discusses some of the microscope issues to be considered in using a video camera on the microscope. There are two types of microscopes in use today for research in cell biology-the older finite tube-length (typically 160mm mechanical tube length) microscopes and the infinity optics microscopes that are now produced. The objective lens forms a magnified, real image of the specimen at a specific distance from the objective known as the intermediate image plane. All objectives are designed to be used with the specimen at a defined distance from the front lens element of the objective (the working distance) so that the image formed is located at a specific location in the microscope. Infinity optics microscopes differ from the finite tube-length microscopes in that the objectives are designed to project the image of the specimen to infinity and do not, on their own, form a real image of the specimen. Three types of objectives are in common use today-plan achromats, plan apochromats, and plan fluorite lenses. The concept of mounting video cameras on the microscope is also presented in the chapter. Copyright © 2003 Elsevier Inc. All rights reserved.

  18. Radiation damping of a polarizable particle

    Science.gov (United States)

    Novotny, Lukas

    2017-09-01

    A polarizable body moving in an external electromagnetic field will slow down. This effect is referred to as radiation damping and is analogous to Doppler cooling in atomic physics. Using the principles of special relativity we derive an expression for the radiation damping force and find that it solely depends on the scattered power. The cooling of the particle's center-of-mass motion is balanced by heating due to radiation pressure shot noise, giving rise to an equilibrium that depends on the ratio of the field's frequency and the particle's mass. While damping is of relativistic nature, heating has its roots in quantum mechanics.

  19. Basis set independent calculation of molecular polarizabilities

    Science.gov (United States)

    Talman, James D.

    2012-08-01

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

  20. Magnetic Polarizability of Diquarks in Baryons

    CERN Document Server

    Filip, Peter

    2014-01-01

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

  1. Microwave Microscope

    Data.gov (United States)

    Federal Laboratory Consortium — FUNCTION: Makes ultra-high-resolution field measurements. The Microwave Microscope (MWM) has been used in support of several NRL experimental programs involving sea...

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

    Science.gov (United States)

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

    1993-02-01

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

  3. 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.

  4. Polarizable Embedding Density Matrix Renormalization Group.

    Science.gov (United States)

    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.

  5. 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.

  6. Analysis of polarizability measurements made with atom interferometry

    CERN Document Server

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

    2016-01-01

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

  7. 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.

  8. Microscopic model for the non-linear fluctuating hydrodynamic of {sup 4} He superfluid helium deduced by maximum entropy method; Modelo microscopico para la hidrodinamica fluctuante no lineal del {sup 4}He superfluido deducido mediante el metodo de maxima entropia

    Energy Technology Data Exchange (ETDEWEB)

    Alvarez R, J.T

    1998-10-01

    This thesis presents a microscopic model for the non-linear fluctuating hydrodynamic of superfluid helium ({sup 4} He), model developed by means of the Maximum Entropy Method (Maxent). In the chapter 1, it is demonstrated the necessity to developing a microscopic model for the fluctuating hydrodynamic of the superfluid helium, starting from to show a brief overview of the theories and experiments developed in order to explain the behavior of the superfluid helium. On the other hand, it is presented the Morozov heuristic method for the construction of the non-linear hydrodynamic fluctuating of simple fluid. Method that will be generalized for the construction of the non-linear fluctuating hydrodynamic of the superfluid helium. Besides, it is presented a brief summary of the content of the thesis. In the chapter 2, it is reproduced the construction of a Generalized Fokker-Planck equation, (GFP), for a distribution function associated with the coarse grained variables. Function defined with aid of a nonequilibrium statistical operator {rho}hut{sub FP} that is evaluated as Wigneris function through {rho}{sub CG} obtained by Maxent. Later this equation of GFP is reduced to a non-linear local FP equation from considering a slow and Markov process in the coarse grained variables. In this equation appears a matrix D{sub mn} defined with a nonequilibrium coarse grained statistical operator {rho}hut{sub CG}, matrix elements are used in the construction of the non-linear fluctuating hydrodynamics equations of the superfluid helium. In the chapter 3, the Lagrange multipliers are evaluated for to determine {rho}hut{sub CG} by means of the local equilibrium statistical operator {rho}hut{sub l}-tilde with the hypothesis that the system presents small fluctuations. Also are determined the currents associated with the coarse grained variables and furthermore are evaluated the matrix elements D{sub mn} but with aid of a quasi equilibrium statistical operator {rho}hut{sub qe} instead

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

    Science.gov (United States)

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

    2012-07-19

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

  10. 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.

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

    Science.gov (United States)

    Kurennoy, Sergey S.

    1996-05-01

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

  12. Microscopic Optical Characterization of ZnO Bulk Crystals, Free Standing III-Nitride Substrates and III-V Structures for Non-Linear Optics

    Science.gov (United States)

    2008-10-01

    for non-linear optics By J.Jiménez, Co-workers : J. Mass, M. Avella, A.Martín, O. Martínez Física de la Materia Condensada, ETSII...incorporate the impurity responsible for this band with higher efficiency than hydrogen, which balances the NBE luminescence emission towards the 3.33 eV...300K. The spectra obtained in such temperature range are shown in Fig.8, where one observes a very interesting balance between the two bands, One

  13. Nonlinear optical studies of inorganic nanoparticles-polymer nanocomposite coatings fabricated by electron beam curing

    Science.gov (United States)

    Misra, Nilanjal; Rapolu, Mounika; Venugopal Rao, S.; Varshney, Lalit; Kumar, Virendra

    2016-05-01

    The optical nonlinearity of metal nanoparticles in dielectrics is of special interest because of their high polarizability and ultrafast response that can be utilized in potential device applications. In this study nanocomposite thin films containing in situ generated Ag nanoparticles dispersed in an aliphatic urethane acrylate (AUA) matrix were synthesized using electron beam curing technique, in presence of an optimized concentration of diluent Trimethylolpropanetriacrylate (TMPTA). The metal nanocomposite films were characterized using UV-visible spectrophotometry, transmission electron microscope (TEM) and field emission scanning electron microscope (FE-SEM) techniques. Ag nanoparticle impregnated films demonstrated an absorption peak at ∼420 nm whose intensity increased with increase in the Ag concentration. The optical limiting property of the coatings was tested using a nanosecond Nd-YAG laser operated at third harmonic wavelength of 355 nm. For a 25 ns pulse and 10 Hz cycle, Ag-polymer coatings showed good optical limiting property and the threshold fluence for optical limiting was found to be ∼3.8×10-2 J/cm2 while the transmission decreased to 82%. The nonlinear optical coefficients were also determined using the standard Z-scan technique with picosecond (∼2 ps, 1 kHz) and femtosecond (∼150 fs, 100 MHz) pulses. Open aperture Z-scan data clearly suggested two-photon absorption as the dominant nonlinear absorption mechanism. Our detailed studies suggest these composites are potential candidates for optical limiting applications.

  14. Third-order nonlinear optical properties and structures of ( E)- N-(4-nitrobenzylidene)-2,6-dimethylaniline and ( E)- N-(4-nitrobenzylidene)-2,3-dimethylaniline

    Science.gov (United States)

    Karakas, Asli; Ünver, Hüseyin

    2010-05-01

    ( E)- N-(4-Nitrobenzylidene)-2,6-dimethylaniline ( 1) and ( E)- N-(4-nitrobenzylidene)-2,3-dimethylaniline ( 2) have been synthesized. The crystal structures of both compounds have been defined by X-ray diffraction analysis. The maximum one-photon absorption (OPA) wavelengths recorded by quantum mechanical computations using a configuration interaction (CI) method are estimated in the UV region to be shorter than 450 nm, showing good optical transparency to the visible light. To provide an insight into the microscopic third-order nonlinear optical (NLO) properties of the investigated molecules, both dispersion-free (static) and also frequency-dependent (dynamic) linear polarizabilities ( α) and second hyperpolarizabilities ( γ) at λ = 825-1125 nm and 1050-1600 nm wavelength areas have been computed using time-dependent Hartree-Fock (TDHF) method. According to the ab initio calculation results, the title molecules exhibit second hyperpolarizabilities with non-zero values, implying microscopic third-order NLO behavior.

  15. Direct Detection of Stealth Dark Matter through Electromagnetic Polarizability

    CERN Document Server

    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...

  16. Nucleon Polarizabilities: from Compton Scattering to Hydrogen Atom

    CERN Document Server

    Hagelstein, Franziska; Pascalutsa, Vladimir

    2015-01-01

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

  17. 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).

  18. Static dipole polarizability of shell-confined hydrogen atom

    Science.gov (United States)

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

    2002-04-01

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

  19. Martian Microscope

    Science.gov (United States)

    2004-01-01

    The microscopic imager (circular device in center) is in clear view above the surface at Meridiani Planum, Mars, in this approximate true-color image taken by the panoramic camera on the Mars Exploration Rover Opportunity. The image was taken on the 9th sol of the rover's journey. The microscopic imager is located on the rover's instrument deployment device, or arm. The arrow is pointing to the lens of the instrument. Note the dust cover, which flips out to the left of the lens, is open. This approximated color image was created using the camera's violet and infrared filters as blue and red.

  20. Microscopic colitis

    DEFF Research Database (Denmark)

    Münch, A; Aust, D; Bohr, Jakob

    2012-01-01

    Microscopic colitis (MC) is an inflammatory bowel disease presenting with chronic, non-bloody watery diarrhoea and few or no endoscopic abnormalities. The histological examination reveals mainly two subtypes of MC, lymphocytic or collagenous colitis. Despite the fact that the incidence in MC has...... been rising over the last decades, research has been sparse and our knowledge about MC remains limited. Specialists in the field have initiated the European Microscopic Colitis Group (EMCG) with the primary goal to create awareness on MC. The EMCG is furthermore a forum with the intention to promote...

  1. Martian Microscope

    Science.gov (United States)

    2004-01-01

    The microscopic imager (circular device in center) is in clear view above the surface at Meridiani Planum, Mars, in this approximate true-color image taken by the panoramic camera on the Mars Exploration Rover Opportunity. The image was taken on the 9th sol of the rover's journey. The microscopic imager is located on the rover's instrument deployment device, or arm. The arrow is pointing to the lens of the instrument. Note the dust cover, which flips out to the left of the lens, is open. This approximated color image was created using the camera's violet and infrared filters as blue and red.

  2. 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.

  3. Discovery of Water Structural Transitions near Interfaces of Polarizable Solutes

    Science.gov (United States)

    Dinpajooh, Mohammadhasan; Matyushov, Dmitry

    2015-03-01

    The standard harmonic approximation describing polarization around the solute is expected to break down with increasing solute polarizability. The focus of this study is to investigate the structure of water around dipolar-polarizable solutes by Monte Carlo (MC) simulations in the non-harmonic regime. We observe a structural transition in the water hydration shell and its condensation, which are driven by increasing the solute polarizability. There is also a crossover in the orientational structure near the point of breakdown of the harmonic approximation. At lower polarizabilities, waters in the hydration shell point their hydrogens toward the solute. The dipoles flip their orientations at the transition to the non-harmonic regime. Both the hydration shell compressibility and the electric field susceptibility display maxima in the transition region. Using the water electric field at the center of the polarizable solute as the order parameter, a Landau-type model is formulated. Its predictions are in reasonable agreement with MC simulations performed for hard sphere and Lennard Jones polarizable solutes in a TIP3P water model. The observed structural transition suggests a general crossover phenomenon driven by the stabilization energy required to polarize the solute. This research was supported by the National Science Foundation (CHE-1213288). CPU time was provided by the National Science Foundation through XSEDE resources (TG-MCB080116N).

  4. Scanning tunneling microscope light emission: Effect of the strong dc field on junction plasmons

    Science.gov (United States)

    Kalathingal, Vijith; Dawson, Paul; Mitra, J.

    2016-07-01

    The observed energies of the localized surface plasmons (LSPs) excited at the tip-sample junction of a scanning tunneling microscope, as identified by spectral peaks in the light output, are very significantly redshifted with respect to calculations that use standard optical data for the tip and sample material, gold in this case. We argue that this anomaly depends on the extreme field in the sub-nm tunneling proximity of the tip and the sample, across which a dc bias (1-2 V) is applied. Finite element modeling analysis is presented of a gold nanosphere-plane (NS-P) combination in tunneling proximity and, crucially, in the presence of a high static electric field (˜109V /m ). It is argued that the strong dc field induces nonlinear corrections to the dielectric function of the gold via the effect of a large background polarizability through the nonlinear, χ(3 ) susceptibility contribution. When fed into the model system the modified optical data alters the LSP cavity modes of the NS-P system to indeed reveal a large redshift in energy compared to those of the virgin gold NS-P system. The net outcome may be regarded as equivalent to lowering the bulk plasmon energy, the physical interpretation being that the intense field of the tunneling environment leads to surface charge screening, effectively reducing the density of free electrons available to participate in the plasmon oscillations.

  5. Event horizons in the Polarizable Vacuum Model

    CERN Document Server

    Desiato, J T

    2003-01-01

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

  6. Microscopic colitis.

    Science.gov (United States)

    Ianiro, Gianluca; Cammarota, Giovanni; Valerio, Luca; Annicchiarico, Brigida Eleonora; Milani, Alessandro; Siciliano, Massimo; Gasbarrini, Antonio

    2012-11-21

    Microscopic colitis may be defined as a clinical syndrome, of unknown etiology, consisting of chronic watery diarrhea, with no alterations in the large bowel at the endoscopic and radiologic evaluation. Therefore, a definitive diagnosis is only possible by histological analysis. The epidemiological impact of this disease has become increasingly clear in the last years, with most data coming from Western countries. Microscopic colitis includes two histological subtypes [collagenous colitis (CC) and lymphocytic colitis (LC)] with no differences in clinical presentation and management. Collagenous colitis is characterized by a thickening of the subepithelial collagen layer that is absent in LC. The main feature of LC is an increase of the density of intra-epithelial lymphocytes in the surface epithelium. A number of pathogenetic theories have been proposed over the years, involving the role of luminal agents, autoimmunity, eosinophils, genetics (human leukocyte antigen), biliary acids, infections, alterations of pericryptal fibroblasts, and drug intake; drugs like ticlopidine, carbamazepine or ranitidine are especially associated with the development of LC, while CC is more frequently linked to cimetidine, non-steroidal antiinflammatory drugs and lansoprazole. Microscopic colitis typically presents as chronic or intermittent watery diarrhea, that may be accompanied by symptoms such as abdominal pain, weight loss and incontinence. Recent evidence has added new pharmacological options for the treatment of microscopic colitis: the role of steroidal therapy, especially oral budesonide, has gained relevance, as well as immunosuppressive agents such as azathioprine and 6-mercaptopurine. The use of anti-tumor necrosis factor-α agents, infliximab and adalimumab, constitutes a new, interesting tool for the treatment of microscopic colitis, but larger, adequately designed studies are needed to confirm existing data.

  7. Microscopic colitis

    Institute of Scientific and Technical Information of China (English)

    Gianluca Ianiro; Giovanni Cammarota; Luca Valerio; Brigida Eleonora Annicchiarico; Alessandro Milani; Massimo Siciliano; Antonio Gasbarrini

    2012-01-01

    Microscopic colitis may be defined as a clinical syndrome,of unknown etiology,consisting of chronic watery diarrhea,with no alterations in the large bowel at the endoscopic and radiologic evaluation.Therefore,a definitive diagnosis is only possible by histological analysis.The epidemiological impact of this disease has become increasingly clear in the last years,with most data coming from Western countries.Microscopic colitis includes two histological subtypes [collagenous colitis (CC) and lymphocytic colitis (LC)] with no differences in clinical presentation and management.Collagenous colitis is characterized by a thickening of the subepithelial collagen layer that is absent in LC.The main feature of LC is an increase of the density of intra-epitll lial lymphocytes in the surface epithelium.A number of pathogenetic theories have been proposed over the years,involving the role of luminal agents,autoimmunity,eosinophils,genetics (human leukocyte antigen),biliary acids,infections,alterations of pericryptal fibroblasts,and drug intake; drugs like ticlopidine,carbamazepine or ranitidine are especially associated with the development of LC,while CC is more frequently linked to cimetidine,non-steroidal antiinflammatory drugs and lansoprazole.Microscopic colitis typically presents as chronic or intermittent watery diarrhea,that may be accompanied by symptoms such as abdominal pain,weight loss and incontinence.Recent evidence has added new pharmacological options for the treatment of microscopic colitis:the role of steroidal therapy,especially oral budesonide,has gained relevance,as well as immunosuppressive agents such as azathioprine and 6-mercaptopurine.The use of anti-tumor necrosis factor-α agents,infliximab and adalimumab,constitutes a new,interesting tool for the treatment of microscopic colitis,but larger,adequately designed studies are needed to confirm existing data.

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

    CERN Document Server

    Dai, Ling-Yun

    2016-01-01

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

  9. Derivation of Distributed Models of Atomic Polarizability for Molecular Simulations.

    Science.gov (United States)

    Soteras, Ignacio; Curutchet, Carles; Bidon-Chanal, Axel; Dehez, François; Ángyán, János G; Orozco, Modesto; Chipot, Christophe; Luque, F Javier

    2007-11-01

    The main thrust of this investigation is the development of models of distributed atomic polarizabilities for the treatment of induction effects in molecular mechanics simulations. The models are obtained within the framework of the induced dipole theory by fitting the induction energies computed via a fast but accurate MP2/Sadlej-adjusted perturbational approach in a grid of points surrounding the molecule. Particular care is paid in the examination of the atomic quantities obtained from models of implicitly and explicitly interacting polarizabilities. Appropriateness and accuracy of the distributed models are assessed by comparing the molecular polarizabilities recovered from the models and those obtained experimentally and from MP2/Sadlej calculations. The behavior of the models is further explored by computing the polarization energy for aromatic compounds in the context of cation-π interactions and for selected neutral compounds in a TIP3P aqueous environment. The present results suggest that the computational strategy described here constitutes a very effective tool for the development of distributed models of atomic polarizabilities and can be used in the generation of new polarizable force fields.

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

    Science.gov (United States)

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

    2014-03-11

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

  11. Microscopic and macroscopic polarization within a combined quantum mechanics and molecular mechanics model

    NARCIS (Netherlands)

    Jensen, L; Swart, M; van Duijnen, PT

    2005-01-01

    A polarizable quantum mechanics and molecular mechanics model has been extended to account for the difference between the macroscopic electric field and the actual electric field felt by the solute molecule. This enables the calculation of effective microscopic properties which can be related to mac

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

    CERN Document Server

    Jentschura, U D; Mohr, P J

    2013-01-01

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

  13. Pygmy dipole resonance and dipole polarizability in 90Zr

    Science.gov (United States)

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

    2014-05-01

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

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

    CERN Document Server

    Alarcón, Jose Manuel; Pascalutsa, Vladimir

    2013-01-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2014-05-02

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

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

    Directory of Open Access Journals (Sweden)

    A. Bernal

    2012-03-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2012-03-15

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

  18. Electric polarizability of neutral hadrons from lattice QCD

    Science.gov (United States)

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

    2017-01-01

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

  19. Retrieving the complex polarizability of single plasmonic nanoresonators

    Science.gov (United States)

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

    2009-10-01

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

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

    Science.gov (United States)

    Kannemann, Felix O; Becke, Axel D

    2012-01-21

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

  1. 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.

  2. 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.

  3. Modules of systems of measures on polarizable Carnot groups

    Science.gov (United States)

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

    2016-10-01

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

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

    Institute of Scientific and Technical Information of China (English)

    Ning Li-Na; Qi Yue-Ying

    2012-01-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2016-01-28

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

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

    Science.gov (United States)

    Leontyev, Igor; Stuchebrukhov, Alexei

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

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

    Science.gov (United States)

    Tröster, Philipp; Lorenzen, Konstantin; Tavan, Paul

    2014-02-13

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

  8. A multiscale coarse-grained polarizable solvent model for handling long tail bulk electrostatics.

    Science.gov (United States)

    Masella, Michel; Borgis, Daniel; Cuniasse, Philippe

    2013-05-15

    A multiscale coarse-grained approach able to handle efficiently the solvation of microscopic solutes in extended chemical environment is described. That approach is able to compute readily and efficiently very long-range solute/solvent electrostatic microscopic interactions, up to the 1-μm scale, by considering a reduced amount of computational resources. All the required parameters are assigned to reproduce available data concerning the solvation of single ions. Such a strategy makes it possible to reproduce with good accuracy the solvation properties concerning simple ion pairs in solution (in particular, the asymptotic behavior of the ion pair potentials of mean force). This new method represents an extension of the polarizable pseudoparticle solvent model, which has been recently improved to account for the main features of hydrophobic effects in liquid water (Masella et al., J. Comput. Chem. 2011, 32, 2664). This multiscale approach is well suited to be used for computing the impact of charge changes in free energy computations, in terms of both accuracy and efficiency.

  9. The Polarizable Embedding Density Matrix Renormalization Group Method

    CERN Document Server

    Hedegård, Erik D

    2016-01-01

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

  10. Magnetoelectric polarizability and axion electrodynamics in crystalline insulators.

    Science.gov (United States)

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

    2009-04-10

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

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

    Science.gov (United States)

    Wu, Puxun; Hu, Jiawei; Yu, Hongwei

    2016-12-01

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

  12. Open-ended response theory with polarizable embedding

    DEFF Research Database (Denmark)

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

    2016-01-01

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

  13. Choosing a density functional for static molecular polarizabilities

    CERN Document Server

    Wu, Taozhe; Thakkar, Ajit J

    2015-01-01

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

  14. Determining polarizability tensors for an arbitrary small electromagnetic scatterer

    CERN Document Server

    Asadchy, Viktar S; 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 scattering cross sections for a number of plane-wave excitations. With this simple approach, the polarizabilities can be found also from experimentally measured cross sections. The method is exemplified considering two bi-anisotropic particles, a reciprocal omega particle and a non-reciprocal particle containing a ferrite inclusion coupled to metal strips.

  15. 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.

  16. Sea contributions to the electric polarizability of the hadrons

    CERN Document Server

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

    2014-01-01

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

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

    Science.gov (United States)

    Ho, Tuan A.; Striolo, Alberto

    2013-02-01

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

  18. 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.

  19. Detecting Stealth Dark Matter Directly through Electromagnetic Polarizability.

    Science.gov (United States)

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

    2015-10-23

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

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

    Directory of Open Access Journals (Sweden)

    Eskin A.V.

    2017-01-01

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

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

    Science.gov (United States)

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

    2010-02-16

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

  2. Dispersion relations and the spin polarizabilities of the nucleon

    CERN Document Server

    Drechsel, D; Hanstein, O

    1998-01-01

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

  3. Modeling Electronic Circular Dichroism within the Polarizable Embedding Approach

    DEFF Research Database (Denmark)

    Nørby, Morten S; Olsen, Jógvan Magnus Haugaard; Steinmann, Casper

    2017-01-01

    We present a systematic investigation of the key components needed to model single chromophore electronic circular dichroism (ECD) within the polarizable embedding (PE) approach. By relying on accurate forms of the embedding potential, where especially the inclusion of local field effects...... sampling. We show that a significant number of snapshots are needed to avoid artifacts in the calculated electronic circular dichroism parameters due to insufficient configurational sampling, thus highlighting the efficiency of the PE model....

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

    Energy Technology Data Exchange (ETDEWEB)

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

    1989-05-01

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

  5. Chromo-polarizability and pipi final state interaction

    CERN Document Server

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

    2006-01-01

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

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

    CERN Document Server

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

    2003-01-01

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

  7. Comparison of select polarizable and non-polarizable water models in predicting solvation dynamics of water confined between MgO slabs.

    Science.gov (United States)

    Kamath, Ganesh; Deshmukh, Sanket A; Sankaranarayanan, Subramanian K R S

    2013-07-31

    We present a molecular dynamics simulation study in which we compare and contrast the performance of a polarizable shell water potential model and non-polarizable water force field-extended simple point charge (SPC/EF) model in predicting the solvation dynamics of confined water molecules sandwiched between MgO(100) slabs. Structural features based on radial distribution functions, atomic density profiles, adsorption patterns, orientational ordering and dynamical correlations such as diffusional characteristics, hydrogen bonding lifetimes and residence probabilities are used as metrics for comparison. The simulations yield significant ordering of water molecules in the two layers adjacent to the oxide interface and the extent of ordering decreases with increasing distance from the oxide-water interface. These results elucidate that the dependence of local ordering and solvation dynamics on the molecular geometry and charge distribution, observed for typical three- and four-site water models, is generally lost for confined water if polarization is explicitly included. While the interfacial water structure predicted by the polarizable and non-polarizable models are similar, the confinement and interface proximity effects on the solvation dynamics are seen to be more pronounced for polarizable water models in comparison to non-polarizable ones. The study also shows that the polarizable water model over predicts the orientational order and under predicts the transport properties of confined water. In addition, analysis of the orientational preferences and hydrogen bonding characteristics of water near oxide interfaces suggests a higher degree of tetrahedral disorder in the polarizable shell compared to the non-polarizable SPC/E flexible model. The origin of the differences in solvation behavior of confined water between oxide slabs is analyzed based on the energetic contributions of the dispersive and electrostatic terms in the two force fields. Our findings suggest

  8. Microscopic tunneling theory of long Josephson junctions

    DEFF Research Database (Denmark)

    Grønbech-Jensen, N.; Hattel, Søren A.; Samuelsen, Mogens Rugholm

    1992-01-01

    We present a numerical scheme for solving a nonlinear partial integro-differential equation with nonlocal time dependence. The equation describes the dynamics in a long Josephson junction modeled by use of the microscopic theory for tunneling between superconductors. We demonstrate that the detai......We present a numerical scheme for solving a nonlinear partial integro-differential equation with nonlocal time dependence. The equation describes the dynamics in a long Josephson junction modeled by use of the microscopic theory for tunneling between superconductors. We demonstrate...

  9. A Polarizable Potential for Poly(ethylene oxide) in Aqueous Solution

    Science.gov (United States)

    Starovoytov, Oleg; Borodin, Oleg; Bedrov, Dmitry; Smith, Grant

    2010-03-01

    We have developed a quantum chemistry-based polarizable potential for poly(ethylene oxide) (PEO) in aqueous solution based on the APPLE&P polarizable ether and SWM4-DP polarizable water model. Ether-water interactions were parameterized to reproduce the binding energy of water with 1,2-dimethoxyethane (DME) determined from high-level quantum chemistry calculations. Simulations of DME/water and PEO/water solutions at room temperature using the new polarizable potential yielded thermodynamic and transport properties in better agreement with experiment than previously published polarizable and non-polarizable potentials. The predicted miscibility of PEO and water as a function of temperature was found to be strongly correlated with the predicted free energy of solvation of DME in water for the various force fields investigated. Simulations of PEO/water solutions confirm the ability of the new potential to capture, at least qualitatively, the LCST behavior of these solutions

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

    Science.gov (United States)

    Orimoto, Yuuichi; Aoki, Yuriko

    2016-07-01

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

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

    OpenAIRE

    2013-01-01

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

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

    Science.gov (United States)

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

    2015-07-23

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

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

    CERN Document Server

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

    2016-01-01

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

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

    Science.gov (United States)

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

    2008-01-01

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

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

    Science.gov (United States)

    Jung, Jesper; Pedersen, Thomas G.

    2012-09-01

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

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

    CERN Document Server

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

    2002-01-01

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

  17. Optical Instabilities and Spontaneous Light Emission by Polarizable Moving Matter

    Directory of Open Access Journals (Sweden)

    Mário G. Silveirinha

    2014-07-01

    Full Text Available One of the most extraordinary manifestations of the coupling of the electromagnetic field and matter is the emission of light by charged particles passing through a dielectric medium: the Vavilov-Cherenkov effect. Here, we theoretically predict that a related phenomenon may be observed when neutral fast polarizable particles travel near a metal surface supporting surface plasmon polaritons. Based on a classical formalism, we find that at some critical velocity, even if the initial optical field is vanishingly small, the system may become unstable and may start spontaneously emitting light such that in some initial time window the electromagnetic field grows exponentially with time.

  18. 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.

  19. Electric dipole polarizabilities of Rydberg states of alkali atoms

    CERN Document Server

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

    2016-01-01

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

  20. Predicting polarizabilities and lifetimes of excitons on conjugated polymer chains

    Science.gov (United States)

    van der Horst, J.-W.; Bobbert, P. A.; de Jong, P. H. L.; Michels, M. A. J.; Siebbeles, L. D. A.; Warman, J. M.; Gelinck, G. H.; Brocks, G.

    2001-02-01

    The properties of excitons on three different conjugated polymers in solution are investigated both experimentally and theoretically. The theoretical description of the excitons is obtained by solving the electron-hole Bethe-Salpeter equation (BSE) for the polymers, starting from a calculation within density-functional theory. The calculated radiative lifetimes and polarizabilities of the excitons are compared with experimental results from time-resolved fluorescence decay and flash-photolysis microwave conductivity measurements. The quantitative agreement demonstrates the predictive power of the theoretical approach.

  1. Stimulated Brillouin Scattering Microscopic Imaging.

    Science.gov (United States)

    Ballmann, Charles W; Thompson, Jonathan V; Traverso, Andrew J; Meng, Zhaokai; Scully, Marlan O; Yakovlev, Vladislav V

    2015-01-01

    Two-dimensional stimulated Brillouin scattering microscopy is demonstrated for the first time using low power continuous-wave lasers tunable around 780 nm. Spontaneous Brillouin spectroscopy has much potential for probing viscoelastic properties remotely and non-invasively on a microscopic scale. Nonlinear Brillouin scattering spectroscopy and microscopy may provide a way to tremendously accelerate the data aquisition and improve spatial resolution. This general imaging setup can be easily adapted for specific applications in biology and material science. The low power and optical wavelengths in the water transparency window used in this setup provide a powerful bioimaging technique for probing the mechanical properties of hard and soft tissue.

  2. Stimulated Brillouin Scattering Microscopic Imaging

    Science.gov (United States)

    Ballmann, Charles W.; Thompson, Jonathan V.; Traverso, Andrew J.; Meng, Zhaokai; Scully, Marlan O.; Yakovlev, Vladislav V.

    2015-12-01

    Two-dimensional stimulated Brillouin scattering microscopy is demonstrated for the first time using low power continuous-wave lasers tunable around 780 nm. Spontaneous Brillouin spectroscopy has much potential for probing viscoelastic properties remotely and non-invasively on a microscopic scale. Nonlinear Brillouin scattering spectroscopy and microscopy may provide a way to tremendously accelerate the data aquisition and improve spatial resolution. This general imaging setup can be easily adapted for specific applications in biology and material science. The low power and optical wavelengths in the water transparency window used in this setup provide a powerful bioimaging technique for probing the mechanical properties of hard and soft tissue.

  3. Linear and nonlinear magneto-optics of ferritin.

    Science.gov (United States)

    Pankowska, M; Dobek, A

    2009-07-07

    Measurements of Rayleigh light scattering and Cotton-Mouton (CM) effect are carried out at room temperature for 100 mM NaCl solutions of apoferritin/ferritin loaded with 0, 90, 100, 500, 700, and 1500 Fe atoms/molecule. Because of the spherical shape, ferritin macromolecule should not manifest magnetic anisotropy; however, in solution it shows the induced magnetic birefringence (CM effect) and changes in intensity of the scattered light components. The newly obtained data support the previously reported conclusions indicating that the deformation of linear optical polarizability induced in the ferritin by a magnetic field and the orientation of the induced magnetic dipole moment by this field are the main sources of the magneto-optical phenomena observed. Nevertheless, it is also found that the orientation of the permanent magnetic dipole moment contributes to both effects. The magnetic field induced changes in the light scattering and the CM effect theoretically depend on the linear magneto-optical polarizability, chi, on the nonlinear magneto-optical polarizability, eta, and square of the permanent magnetic dipole moment value of the macromolecule, mu(2). On the basis of the theory describing both effects as well as the experimental data, the values of the anisotropy of linear magneto-optical polarizabilities components, the values of the linear optical polarizability and its anisotropy, nonlinear magneto-optical polarizability and its anisotropy, are estimated. Also the magnetic dipole moment of the ferritin macromolecule is found. Interestingly, not all iron atoms in the ferritin are indicated to be in the superparamagnetic state, some of them occur in the diamagnetic form.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2014-08-21

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

  5. 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.

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

    NARCIS (Netherlands)

    Swart, Marcel; Van Duijnen, Piet Th

    2011-01-01

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

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

    NARCIS (Netherlands)

    Jensen, L; Astrand, PO; Mikkelsen, KV

    2004-01-01

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

  8. Transmission positron microscopes

    Energy Technology Data Exchange (ETDEWEB)

    Doyama, Masao [Teikyo University of Science and Technology, Uenohara, Yamanashi 409-0193 (Japan)]. E-mail: doyama@ntu.ac.jp; Kogure, Yoshiaki [Teikyo University of Science and Technology, Uenohara, Yamanashi 409-0193 (Japan); Inoue, Miyoshi [Teikyo University of Science and Technology, Uenohara, Yamanashi 409-0193 (Japan); Kurihara, Toshikazu [Institute of Materials Structure Science (IMSS), High Energy Accelerator, Research Organization (KEK), Ohno 1-1, Tsukuba, Ibaraki 305-0801 (Japan); Yoshiie, Toshimasa [Reactor Research Institute, Kyoto University, Noda, Kumatori, Osaka 590-0451 (Japan); Oshima, Ryuichiro [Research Institute for Advanced Science and Technology, Osaka Prefecture University (Japan); Matsuya, Miyuki [Electron Optics Laboratory (JEOL) Ltd., Musashino 3-1-2, Akishima 196-0021 (Japan)

    2006-02-28

    Immediate and near-future plans for transmission positron microscopes being built at KEK, Tsukuba, Japan, are described. The characteristic feature of this project is remolding a commercial electron microscope to a positron microscope. A point source of electrons kept at a negative high voltage is changed to a point source of positrons kept at a high positive voltage. Positional resolution of transmission microscopes should be theoretically the same as electron microscopes. Positron microscopes utilizing trapping of positrons have always positional ambiguity due to the diffusion of positrons.

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

    Science.gov (United States)

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

    2001-01-01

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

  10. 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.

  11. Local decomposition of imaginary polarizabilities and dispersion coefficients.

    Science.gov (United States)

    Harczuk, Ignat; Nagy, Balazs; Jensen, Frank; Vahtras, Olav; Ågren, Hans

    2017-08-02

    We present a new way to compute the two-body contribution to the dispersion energy using ab initio theory. By combining the complex polarization propagator method and the LoProp transformation, local contributions to the Casimir-Polder interaction is obtained. The full dispersion energy in dimer systems consisting of pairs of molecules including H2, N2, CO, CH4, pyridine, and benzene is investigated, where anisotropic as well as isotropic models of dispersion are obtained using a decomposition scheme for the dipole-dipole polarizability. It is found that the local minima structure of the π-cloud stacking of the benzene dimer is underestimated by the total molecular dispersion, but is alleviated by the inclusion of atomic interactions via the decomposition scheme. The dispersion energy in the T-shaped benzene dimer system is greatly underestimated by all dispersion models, as compared to high-level quantum calculations. The generalization of the decomposition scheme to higher order multipole polarizability interactions, representing higher order dispersion coefficients, is briefly discussed. It is argued that the incorporation of atomic C6 coefficients in new atomic force fields may have important ramifications in molecular dynamics studies of biomolecular systems.

  12. Statistical field theory description of inhomogeneous polarizable soft matter

    Science.gov (United States)

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

    2016-10-01

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

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

    Science.gov (United States)

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

    2015-07-23

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

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

    Science.gov (United States)

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

    2016-10-01

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

  15. Polarizabilities of Intermediate Sized Lithium Clusters From Density-Functional Theory

    CERN Document Server

    Zope, Rajendra R; Pederson, Mark R

    2007-01-01

    We present a detailed investigation of static dipole polarizability of lithium clusters containing up to 22 atoms. We first build a database of lithium clusters by optimizing several candidate structures for the ground state geometry for each size. Full polarizability tensor is determined for about 5-6 isomers of each cluster size using the finite-field method. All calculations are performed using large Gaussian basis sets, and within the generalized gradient approximation to the density functional theory, as implemented in the NRLMOL suite of codes. The average polarizability per atom varies from 11 to 9 Angstrom^3, within the 8-22 size range, in general agreement with experimental results. While the average polarizability exhibits a relatively weak dependence on cluster conformation, significant changes in the degree of anisotropy of the polarizability tensor are observed. Interestingly, in addition to the expected even odd (0 and 1 $\\mu_B$) magnetic states, our results show several cases where clusters wit...

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

    Science.gov (United States)

    Masella, Michel; Borgis, Daniel; Cuniasse, Philippe

    2011-09-01

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

  17. Microscopic features of moving traffic jams

    CERN Document Server

    Kerner, B S; Klenov, S L; Rehborn, H; Hiller, Andreas; Kerner, Boris S.; Klenov, Sergey L.; Rehborn, Hubert

    2005-01-01

    Empirical and numerical microscopic features of moving traffic jams are presented. Based on a single vehicle data analysis, it is found that within wide moving jams, i.e., between the upstream and downstream jam fronts there is a complex microscopic spatiotemporal structure. This jam structure consists of alternations of regions in which traffic flow is interrupted and flow states of low speeds associated with "moving blanks" within the jam. Empirical features of the moving blanks are found. Based on microscopic models in the context of three-phase traffic theory, physical reasons for moving blanks emergence within wide moving jams are disclosed. Structure of moving jam fronts is studied based in microscopic traffic simulations. Non-linear effects associated with moving jam propagation are numerically investigated and compared with empirical results.

  18. Crystal studies, vibrational spectra and non-linear optical properties of L-histidine chloride monohydrate.

    Science.gov (United States)

    Ben Ahmed, A; Feki, H; Abid, Y; Boughzala, H; Minot, C

    2010-01-01

    This paper presents the results of our calculations on the geometric parameters, vibrational spectra and hyperpolarizability of a non-linear optical material L-histidine chloride monohydrate. Due to the lack of sufficiently precise information on geometric parameters available in literature, theoretical calculations were preceded by re-determination of the crystal X-ray structure. Single crystal of L-histidine chloride monohydrate has been growing by slow evaporation of an aqueous solution at room temperature. The compound crystallizes in the non-Centro-symmetric space group P2(1)2(1)2(1) of orthorhombic system. IR spectrum has been recorded in the range [400-4000 cm(-1)]. All the experimental vibrational bands have been discussed and assigned to normal mode or to combinations on the basis of our calculations. The optimized geometric bond lengths and bond angles obtained by using DFT//B3LYP/6-31G (d) method show a good agreement with the experimental data. The calculated vibrational spectra are in well agreement with the experimental one. To investigate microscopic second-order non-linear optical NLO behavior of the examined complex, the electric dipole mu, the polarizability alpha and the hyperpolarizability beta were computed using DFT//B3LYP/6-31G (d) method. The time-dependent density functional theory (TD-DFT) was employed to descript the molecular electron structure of the title compound using the B3LYP/6-31G (d) method. According to our calculations, L-histidine chloride monohydrate exhibits non-zero beta value revealing microscopic second-order NLO behavior. Copyright 2009 Elsevier B.V. All rights reserved.

  19. Crystal studies, vibrational spectra and non-linear optical properties of L-histidine chloride monohydrate

    Science.gov (United States)

    Ahmed, A. Ben; Feki, H.; Abid, Y.; Boughzala, H.; Minot, C.

    2010-01-01

    This paper presents the results of our calculations on the geometric parameters, vibrational spectra and hyperpolarizability of a non-linear optical material L-histidine chloride monohydrate. Due to the lack of sufficiently precise information on geometric parameters available in literature, theoretical calculations were preceded by re-determination of the crystal X-ray structure. Single crystal of L-histidine chloride monohydrate has been growing by slow evaporation of an aqueous solution at room temperature. The compound crystallizes in the non-Centro-symmetric space group P2 12 12 1 of orthorhombic system. IR spectrum has been recorded in the range [400-4000 cm -1]. All the experimental vibrational bands have been discussed and assigned to normal mode or to combinations on the basis of our calculations. The optimized geometric bond lengths and bond angles obtained by using DFT//B3LYP/6-31G (d) method show a good agreement with the experimental data. The calculated vibrational spectra are in well agreement with the experimental one. To investigate microscopic second-order non-linear optical NLO behavior of the examined complex, the electric dipole μ, the polarizability α and the hyperpolarizability β were computed using DFT//B3LYP/6-31G (d) method. The time-dependent density functional theory (TD-DFT) was employed to descript the molecular electron structure of the title compound using the B3LYP/6-31G (d) method. According to our calculations, L-histidine chloride monohydrate exhibits non-zero β value revealing microscopic second-order NLO behavior.

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

    CERN Document Server

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

    2014-01-01

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

  1. Casimir-Polder repulsion: Polarizable atoms, cylinders, spheres, and ellipsoids

    CERN Document Server

    Milton, Kimball A; Pourtolami, Nima; Brevik, Iver

    2012-01-01

    Recently, the topic of Casimir repulsion has received a great deal of attention, largely because of the possibility of technological application. The general subject has a long history, going back to the self-repulsion of a conducting spherical shell and the repulsion between a perfect electric conductor and a perfect magnetic conductor. Recently it has been observed that repulsion can be achieved between ordinary conducting bodies, provided sufficient anisotropy is present. For example, an anisotropic polarizable atom can be repelled near an aperture in a conducting plate. Here we provide new examples of this effect, including the repulsion on such an atom moving on a trajectory nonintersecting a conducting cylinder; in contrast, such repulsion does not occur outside a sphere. Classically, repulsion does occur between a conducting ellipsoid placed in a uniform electric field and an electric dipole. The Casimir-Polder force between an anisotropic atom and an anisotropic dielectric semispace does not exhibit r...

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

    CERN Document Server

    Miller, Gerald A

    2012-01-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2013-01-08

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

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

    Science.gov (United States)

    Lensky, Vadim; Pascalutsa, Vladimir; Vanderhaeghen, Marc

    2017-02-01

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

  5. 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.

  6. The virial theorem for the Polarizable Continuum Model.

    Science.gov (United States)

    Cammi, R

    2014-02-28

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

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

    CERN Document Server

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

    2015-01-01

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

  8. 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.

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

    Science.gov (United States)

    Wang, Hao; Yang, Weitao

    2016-06-14

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

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

    CERN Document Server

    Leontyev, Igor

    2015-01-01

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

  11. Effect of elliptical deformation on molecular polarizabilities of model carbon nanotubes from atomic increments.

    Science.gov (United States)

    Torrens, Francisco

    2003-08-01

    The interacting induced dipole polarization model implemented in our program POLAR is used for the calculation of the dipole-dipole polarizability alpha. The method is tested with single-wall carbon nanotube models as a function of nanotube radius and elliptical deformation. The results for polarizability follow the same trend as reference calculations performed with our version of the program PAPID. For the zigzag tubes, the polarizability is found to follow a remarkably simple law, that is, it varies as the inverse of the radius. A dramatic effect is also found with elliptical deformation. It is found that the polarizability and related properties can be modified continuously and reversibly by the external radial deformation. These results suggest an interesting technology in which mechanical deformation can control chemical properties of the carbon nanotubes. POLAR calculations differentiate more effectively than PAPID computations among single-wall nanotube models with increasing radial deformation. Different effective polarizabilities are calculated for the atoms at the highest and lowest curvature sites. POLAR calculations discriminate more efficiently than PAPID computations between the effective polarizabilities of the highest and lowest curvature sites. This remarkable and significant tunable polarizability can have important implications for metal coverage of metals on nanotubes and selective adsorption and desorption of foreign atoms and molecules on nanotubes and can lead to a wide variety of technological applications, such as catalysts, hydrogen storage, magnetic tubes, etc.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2016-01-16

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

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

    Indian Academy of Sciences (India)

    Amita Wadehra; Swapan K Ghosh

    2005-09-01

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

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

    Science.gov (United States)

    Kurennoy, Sergei S.

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

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

    CERN Document Server

    Kurennoy, S S

    1995-01-01

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

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

    CERN Document Server

    Colantoni, M

    2005-01-01

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

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

    Institute of Scientific and Technical Information of China (English)

    YAN Baorong; KONG Linghua; LV Jianhong; HU Xiwei

    2009-01-01

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

  18. A model with charges and polarizability for CS₂ in an ionic liquid

    Indian Academy of Sciences (India)

    RUTH M LYNDEN-BELL; ANTHONY J STONE

    2017-07-01

    The environment of a solute molecule in an ionic liquid is likely to have large fluctuating electrostatic fields, and so the electrostatic properties of such a solute including its charge distribution and its polarizability may make a difference to both its static and dynamic properties. We have developed a new model forthe static electrostatic distribution in the CS₂ molecule with 7 charged sites and anisotropic polarizability on the carbon site and isotropic polarizability on the sulfurs. We have investigated static and dynamic properties of the neat liquid and solutions of CS₂ in an ionic liquid, [dmim][NTf₂].

  19. Cryogenic immersion microscope

    Science.gov (United States)

    Le Gros, Mark; Larabell, Carolyn A.

    2010-12-14

    A cryogenic immersion microscope whose objective lens is at least partially in contact with a liquid reservoir of a cryogenic liquid, in which reservoir a sample of interest is immersed is disclosed. When the cryogenic liquid has an index of refraction that reduces refraction at interfaces between the lens and the sample, overall resolution and image quality are improved. A combination of an immersion microscope and x-ray microscope, suitable for imaging at cryogenic temperatures is also disclosed.

  20. Analytical Electron Microscope

    Data.gov (United States)

    Federal Laboratory Consortium — The Titan 80-300 is a transmission electron microscope (TEM) equipped with spectroscopic detectors to allow chemical, elemental, and other analytical measurements to...

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

    Science.gov (United States)

    Kurennoy, S. S.

    1996-07-01

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

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

    CERN Document Server

    Kurennoy, S S

    1995-01-01

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

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

    CERN Document Server

    Lu, Bing-Sui; Podgornik, Rudolf

    2016-01-01

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

  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.

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

    Science.gov (United States)

    Muthukrishnaveni, M.; Srinivasan, N.

    2016-09-01

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

  6. Metal-organic materials (MOMs) for adsorption of polarizable gases and methods of using MOMs

    Energy Technology Data Exchange (ETDEWEB)

    Zaworotko, Michael; Mohamed, Mona H.; Elsaidi, Sameh

    2017-06-14

    Embodiments of the present disclosure provide for multi-component metal-organic materials (MOMs), systems including the MOM, systems for separating components in a gas, methods of separating polarizable gases from a gas mixture, and the like.

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

    Science.gov (United States)

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

    2015-03-07

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

  8. Nonlinear refractive index of optical crystals

    Science.gov (United States)

    Adair, Robert; Chase, L. L.; Payne, Stephen A.

    1989-02-01

    The nonlinear refractive indices (n2) of a large number of optical crystals have been measured at a wavelength near one micrometer with use of nearly degenerate three-wave mixing. The measurements are compared with the predictions of an empirical formula derived by Boling, Glass, and Owyoung. This formula, which relates n2 to the linear refractive index and its dispersion, is shown to be accurate to within about 30% for materials with nonlinear indices ranging over 3 orders of magnitude. Measurements for a number of binary oxide and fluoride crystals have been analyzed under the assumption that the hyperpolarizability of the anion is much larger than that of the cation. It is found that the hyperpolarizability of oxygen varies by a factor of 10, and that of fluorine varies by a factor of 7, depending on the size of the coordinating cation. This behavior is similar to that of the linear polarizability, although the hyperpolarizability is much more sensitive than the linear polarizability to the identity of the cation. The measured halide ion hyperpolarizabilities for several alkali-halide crystals are in reasonable agreement with recent self-consistent calculations. A semiempirical model was proposed by Wilson and Curtis to account for the dependence of the linear anionic polarizability on the radius of the cation. This model also accounts quite well for the variation of the hyperpolarizability of both fluorine and oxygen, except for cation partners that have filled or unfilled d-electron shells. The nonlinear indices of a number of complex oxides (i.e., those with more than one cation) have been calculated from the partial hyperpolarizabilities deduced from the data for the binary oxides. The calculated and measured values of n2 agree to within an average error of 13%.

  9. Towards an understanding of nonlinear electrokinetics at large applied voltages in concentrated solutions

    CERN Document Server

    Bazant, Martin Z; Storey, Brian D; Ajdari, Armand

    2009-01-01

    The venerable theory of electrokinetic phenomena rests on the hypothesis of a dilute solution of point-like ions in quasi-equilibrium with a weakly charged surface, whose potential relative to the bulk is of order the thermal voltage ($kT/e \\approx 25$ mV at room temperature). In nonlinear electrokinetic phenomena, such as AC or induced-charge electro-osmosis (ACEO, ICEO) and induced-charge electrophoresis (ICEP), several Volts $\\approx 100 kT/e$ are applied to polarizable surfaces in microscopic geometries, and the classical theory breaks down. In this article, we review the experimental and theoretical literatures, highlight discrepancies between theory and experiment, introduce possible modifications of the theory, and analyze their consequences. We argue that, in response to a large applied voltage, the ``compact layer'' and ``shear plane'' effectively advance into the liquid, due to the crowding of solvated counter-ions. Using simple continuum models, we predict two general trends at large voltages: (i) ...

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

    Directory of Open Access Journals (Sweden)

    A Ahmad

    2014-12-01

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

  11. Mailing microscope slides

    Science.gov (United States)

    Many insects feed agriculturally important crops, trees, and ornamental plants and cause millions of dollars of damage annually. Identification for some of these require the preparation of a microscope slide for examination. There are times when a microscope slide may need to be sent away to a speci...

  12. Surface imaging microscope

    Science.gov (United States)

    Rogala, Eric W.; Bankman, Isaac N.

    2008-04-01

    The three-dimensional shapes of microscopic objects are becoming increasingly important for battlespace CBRNE sensing. Potential applications of microscopic 3D shape observations include characterization of biological weapon particles and manufacturing of micromechanical components. Aerosol signatures of stand-off lidar systems, using elastic backscatter or polarization, are dictated by the aerosol particle shapes and sizes that must be well characterized in the lab. A low-cost, fast instrument for 3D surface shape microscopy will be a valuable point sensor for biological particle sensing applications. Both the cost and imaging durations of traditional techniques such as confocal microscopes, atomic force microscopes, and electron scanning microscopes are too high. We investigated the feasibility of a low-cost, fast interferometric technique for imaging the 3D surface shape of microscopic objects at frame rates limited only by the camera in the system. The system operates at two laser wavelengths producing two fringe images collected simultaneously by a digital camera, and a specialized algorithm we developed reconstructs the surface map of the microscopic object. The current implementation assembled to test the concept and develop the new 3D reconstruction algorithm has 0.25 micron resolution in the x and y directions, and about 0.1 micron accuracy in the z direction, as tested on a microscopic glass test object manufactured with etching techniques. We describe the interferometric instrument, present the reconstruction algorithm, and discuss further development.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2014-01-14

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

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

    Science.gov (United States)

    Buyukdagli, Sahin; Ala-Nissila, T

    2013-07-28

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

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

    CERN Document Server

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

    2010-01-01

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

  16. Basis set and electron correlation effects on the polarizability and second hyperpolarizability of model open-shell π-conjugated systems

    Science.gov (United States)

    Champagne, Benoı̂t; Botek, Edith; Nakano, Masayoshi; Nitta, Tomoshige; Yamaguchi, Kizashi

    2005-03-01

    The basis set and electron correlation effects on the static polarizability (α) and second hyperpolarizability (γ) are investigated ab initio for two model open-shell π-conjugated systems, the C5H7 radical and the C6H8 radical cation in their doublet state. Basis set investigations evidence that the linear and nonlinear responses of the radical cation necessitate the use of a less extended basis set than its neutral analog. Indeed, double-zeta-type basis sets supplemented by a set of d polarization functions but no diffuse functions already provide accurate (hyper)polarizabilities for C6H8 whereas diffuse functions are compulsory for C5H7, in particular, p diffuse functions. In addition to the 6-31G*+pd basis set, basis sets resulting from removing not necessary diffuse functions from the augmented correlation consistent polarized valence double zeta basis set have been shown to provide (hyper)polarizability values of similar quality as more extended basis sets such as augmented correlation consistent polarized valence triple zeta and doubly augmented correlation consistent polarized valence double zeta. Using the selected atomic basis sets, the (hyper)polarizabilities of these two model compounds are calculated at different levels of approximation in order to assess the impact of including electron correlation. As a function of the method of calculation antiparallel and parallel variations have been demonstrated for α and γ of the two model compounds, respectively. For the polarizability, the unrestricted Hartree-Fock and unrestricted second-order Møller-Plesset methods bracket the reference value obtained at the unrestricted coupled cluster singles and doubles with a perturbative inclusion of the triples level whereas the projected unrestricted second-order Møller-Plesset results are in much closer agreement with the unrestricted coupled cluster singles and doubles with a perturbative inclusion of the triples values than the projected unrestricted Hartree

  17. Microscopic Theory of Supercapacitors

    Science.gov (United States)

    Skinner, Brian Joseph

    As new energy technologies are designed and implemented, there is a rising demand for improved energy storage devices. At present the most promising class of these devices is the electric double-layer capacitor (EDLC), also known as the supercapacitor. A number of recently created supercapacitors have been shown to produce remarkably large capacitance, but the microscopic mechanisms that underlie their operation remain largely mysterious. In this thesis we present an analytical, microscopic-level theory of supercapacitors, and we explain how such large capacitance can result. Specifically, we focus on four types of devices that have been shown to produce large capacitance. The first is a capacitor composed of a clean, low-temperature two-dimensional electron gas adjacent to a metal gate electrode. Recent experiments have shown that such a device can produce capacitance as much as 40% larger than that of a conventional plane capacitor. We show that this enhanced capacitance can be understood as the result of positional correlations between electrons and screening by the gate electrode in the form of image charges. Thus, the enhancement of the capacitance can be understood primarily as a classical, electrostatic phenomenon. Accounting for the quantum mechanical properties of the electron gas provides corrections to the classical theory, and these are discussed. We also present a detailed numerical calculation of the capacitance of the system based on a calculation of the system's ground state energy using the variational principle. The variational technique that we develop is broadly applicable, and we use it here to make an accurate comparison to experiment and to discuss quantitatively the behavior of the electrons' correlation function. The second device discussed in this thesis is a simple EDLC composed of an ionic liquid between two metal electrodes. We adopt a simple description of the ionic liquid and show that for realistic parameter values the capacitance

  18. Electron affinities of uracil: microsolvation effects and polarizable continuum model.

    Science.gov (United States)

    Melicherčík, Miroslav; Pašteka, Lukáš F; Neogrády, Pavel; Urban, Miroslav

    2012-03-08

    We present adiabatic electron affinities (AEAs) and the vertical detachment energies (VDEs) of the uracil molecule interacting with one to five water molecules. Credibility of MP2 and DFT/B3LYP calculations is supported by comparison with available benchmark CCSD(T) data. AEAs and VDEs obtained by MP2 and DFT/B3LYP methods copy trends of benchmark CCSD(T) results for the free uracil and uracil-water complexes in the gas phase being by 0.20 - 0.28 eV higher than CCSD(T) values depending on the particular structure of the complex. AEAs and VDEs from MP2 are underestimated by 0.09-0.15 eV. For the free uracil and uracil-(H(2)O)(n) (n = 1,2,3,5) complexes, we also consider the polarizable continuum model (PCM) and discuss the importance of the microsolvation when combined with PCM. AEAs and VDEs of uracil and uracil-water complexes enhance rapidly with increasing relative dielectric constant (ε) of the solvent. Highest AEAs and VDEs of the U(H(2)O)(5) complexes from B3LYP with ε = 78.4 are 2.03 and 2.81 eV, respectively, utilizing the correction from CCSD(T). Specific structural features of the microsolvated uracil-(H(2)O)(n) complexes and their anions are preserved also upon considering PCM in calculations of AEAs and VDEs.

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

    Energy Technology Data Exchange (ETDEWEB)

    Lensky, Vadim [Johannes Gutenberg Universitaet Mainz, Institut fuer Kernphysik, Cluster of Excellence PRISMA, Mainz (Germany); Institute for Theoretical and Experimental Physics, Moscow (Russian Federation); National Research Nuclear University MEPhI (Moscow Engineering Physics Institute), Moscow (Russian Federation); Pascalutsa, Vladimir; Vanderhaeghen, Marc [Johannes Gutenberg Universitaet Mainz, Institut fuer Kernphysik, Cluster of Excellence PRISMA, Mainz (Germany)

    2017-02-15

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

  20. MECHANISM OF OPTICAL NONLINEARITY IN “LYOTROPIC LIQUID CRYSTAL — VIOLOGEN” SYSTEM

    Directory of Open Access Journals (Sweden)

    Hanna Bordyuh

    2014-06-01

    Full Text Available In the present work we analyze the characteristics of holographic grating recording and consider a mechanism of optical nonlinearity in the lyotropic liquid crystal (LLC — viologen samples. Taking into account structural and electrooptical properties of the admixture molecules it is possible to suggest that the recording is realized due to the change of polarizability of π-electron system of coloured viologen derivatives under the action of laser radiation. The main nonlinear optical parameters such as nonlinear refraction coefficient n2, cubic nonlinear susceptibility χ(3, and hyperpolarizability γ were calculated.

  1. [Microscopic colitis: update 2014].

    Science.gov (United States)

    Burgmann, Konstantin; Fraga, Montserrat; Schoepfer, Alain M; Yun, Pu

    2014-09-03

    Microscopic colitis, which includes lymphocytic colitis and collagenous colitis, represents a frequent cause of chronic watery diarrhea especially in the elderly population. Several medications, such as nonsteroidal antiinflammatory drugs, proton pump inhibitors or antidepressants, as well as cigarette smoking have been recognized as risk factors for microscopic colitis. The diagnosis of microscopic colitis is based on a macroscopically normal ileo-colonoscopy and several biopsies from the entire colon, which demonstrate the pathognomonic histopathologic findings. Therapy is mainly based on the use of budesonide. Other medications, such as mesalazine, cholestyramine and bismuth, have been evaluated as well but the evidence is less solid.

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

    Institute of Scientific and Technical Information of China (English)

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

    2012-01-01

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

  3. Hyperspectral confocal microscope.

    Science.gov (United States)

    Sinclair, Michael B; Haaland, David M; Timlin, Jerilyn A; Jones, Howland D T

    2006-08-20

    We have developed a new, high performance, hyperspectral microscope for biological and other applications. For each voxel within a three-dimensional specimen, the microscope simultaneously records the emission spectrum from 500 nm to 800 nm, with better than 3 nm spectral resolution. The microscope features a fully confocal design to ensure high spatial resolution and high quality optical sectioning. Optical throughput and detection efficiency are maximized through the use of a custom prism spectrometer and a backside thinned electron multiplying charge coupled device (EMCCD) array. A custom readout mode and synchronization scheme enable 512-point spectra to be recorded at a rate of 8300 spectra per second. In addition, the EMCCD readout mode eliminates curvature and keystone artifacts that often plague spectral imaging systems. The architecture of the new microscope is described in detail, and hyperspectral images from several specimens are presented.

  4. Microscopic approach to polaritons

    DEFF Research Database (Denmark)

    Skettrup, Torben

    1981-01-01

    contrary to experimental experience. In order to remove this absurdity the semiclassical approach must be abandoned and the electromagnetic field quantized. A simple microscopic polariton model is then derived. From this the wave function for the interacting exciton-photon complex is obtained...... of light of the crystal. The introduction of damping smears out the excitonic spectra. The wave function of the polariton, however, turns out to be very independent of damping up to large damping values. Finally, this simplified microscopic polariton model is compared with the exact solutions obtained...... for the macroscopic polariton model by Hopfield. It is seen that standing photon and exciton waves must be included in an exact microscopic polariton model. However, it is concluded that for practical purposes, only the propagating waves are of importance and the simple microscopic polariton wave function derived...

  5. Scanning Auger Electron Microscope

    Data.gov (United States)

    Federal Laboratory Consortium — A JEOL model 7830F field emission source, scanning Auger microscope. Specifications / Capabilities: Ultra-high vacuum (UHV), electron gun range from 0.1 kV to 25 kV,...

  6. The Correlation Confocal Microscope

    CERN Document Server

    Simon, D S

    2010-01-01

    A new type of confocal microscope is described which makes use of intensity correlations between spatially correlated beams of light. It is shown that this apparatus leads to significantly improved transverse resolution.

  7. Scanning Auger Electron Microscope

    Data.gov (United States)

    Federal Laboratory Consortium — A JEOL model 7830F field emission source, scanning Auger microscope.Specifications / Capabilities:Ultra-high vacuum (UHV), electron gun range from 0.1 kV to 25 kV,...

  8. Nonlinear scattering in plasmonic nanostructures

    Science.gov (United States)

    Chu, Shi-Wei

    2016-09-01

    Nonlinear phenomena provide novel light manipulation capabilities and innovative applications. Recently, we discovered nonlinear saturation on single-particle scattering of gold nanospheres by continuous-wave laser excitation and innovatively applied to improve microscopic resolution down to λ/8. However, the nonlinearity was limited to the green-orange plasmonic band of gold nanosphere, and the underlying mechanism has not yet been fully understood. In this work, we demonstrated that nonlinear scattering exists for various material/geometry combinations, thus expanding the applicable wavelength range. For near-infrared, gold nanorod is used, while for blue-violet, silver nanospheres are adopted. In terms of mechanism, the nonlinearity may originate from interband/intraband absorption, hot electron, or hot lattice, which are spectrally mixed in the case of gold nanosphere. For gold nanorod and silver nanosphere, nonlinear scattering occurs at plasmonic resonances, which are spectrally far from interband/intraband absorptions, so they are excluded. We found that the nonlinear index is much larger than possible contributions from hot electrons in literature. Therefore, we conclude that hot lattice is the major mechanism. In addition, we propose that similar to z-scan, which is the standard method to characterize nonlinearity of a thin sample, laser scanning microscopy should be adopted as the standard method to characterize nonlinearity from a nanostructure. Our work not only provides the physical mechanism of the nonlinear scattering, but also paves the way toward multi-color superresolution imaging based on non-bleaching plasmonic scattering.

  9. Microscopic colitis: a review.

    Science.gov (United States)

    Farrukh, A; Mayberry, J F

    2014-12-01

    In recent years, microscopic colitis has been increasingly diagnosed. This review was carried out to evaluate demographic factors for microscopic colitis and to perform a systematic assessment of available treatment options. Relevant publications up to December 2013 were identified following searches of PubMed and Google Scholar using the key words 'microscopic colitis', 'collagenous colitis' and 'lymphocytic colitis'. Two-hundred and forty-eight articles were identified. The term microscopic colitis includes lymphocytic colitis and collagenous colitis. Both have common clinical symptoms but are well defined histopathologically. The clinical course is usually benign, but serious complications, including death, may occur. A peak incidence from 60 to 70 years of age with a female preponderance is observed. Although most cases are idiopathic, associations with autoimmune disorders, such as coeliac disease and hypothyroidism, as well as with exposure to nonsteroidal anti-inflammatory drugs and proton-pump inhibitors, have been observed. The incidence and prevalence of microscopic colitis is rising and good-quality epidemiological research is needed. Treatment is currently largely based on anecdotal evidence and on results from limited clinical trials of budesonide. Long-term follow-up of these patients is not well established. The review synthesizes work on the definition of microscopic colitis and the relationship between collagenous and lymphocytic colitis. It reviews the international epidemiology and work on aetiology. In addition, it critically considers the efficacy of a range of treatments. Colorectal Disease © 2014 The Association of Coloproctology of Great Britain and Ireland.

  10. Microscopic features of moving traffic jams.

    Science.gov (United States)

    Kerner, Boris S; Klenov, Sergey L; Hiller, Andreas; Rehborn, Hubert

    2006-04-01

    Empirical and numerical microscopic features of moving traffic jams are presented. Based on a single vehicle data analysis, it is found that within wide moving jams, i.e., between the upstream and downstream jam fronts there is a complex microscopic spatiotemporal structure. This jam structure consists of alternations of regions in which traffic flow is interrupted and flow states of low speeds associated with "moving blanks" within the jam. Moving blanks within a wide moving jam resemble electron holes in the valence band of semiconductors: As the moving blanks that propagate upstream appear due to downstream vehicle motion within the jam, so appearance of electron holes moving with the electric field results from electron motion against the electric field in the valence band of semiconductors. Empirical features of moving blanks are found. Based on microscopic models in the context of the Kerner's three-phase traffic theory, physical reasons for moving blanks emergence within wide moving jams are disclosed. Microscopic nonlinear effects of moving jam emergence, propagation, and dissolution as well as a diverse variety of hysteresis effects in freeway traffic associated with phase transitions and congested traffic propagation are numerically investigated. Microscopic structure of moving jam fronts is numerically studied and compared with empirical results.

  11. Radiative heat transfer in low-dimensional systems -- microscopic mode

    Science.gov (United States)

    Woods, Lilia; Phan, Anh; Drosdoff, David

    2013-03-01

    Radiative heat transfer between objects can increase dramatically at sub-wavelength scales. Exploring ways to modulate such transport between nano-systems is a key issue from fundamental and applied points of view. We advance the theoretical understanding of radiative heat transfer between nano-objects by introducing a microscopic model, which takes into account the individual atoms and their atomic polarizabilities. This approach is especially useful to investigate nano-objects with various geometries and give a detailed description of the heat transfer distribution. We employ this model to study the heat exchange in graphene nanoribbon/substrate systems. Our results for the distance separations, substrates, and presence of extended or localized defects enable making predictions for tailoring the radiative heat transfer at the nanoscale. Financial support from the Department of Energy under Contract No. DE-FG02-06ER46297 is acknowledged.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2012-12-15

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

  13. 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.

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

    Directory of Open Access Journals (Sweden)

    M.Valiskó

    2005-01-01

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

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

    Science.gov (United States)

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

    2016-12-01

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

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

    Science.gov (United States)

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

    2016-06-30

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

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2013-11-21

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

  18. Efficient Oscillator-Based Approach for Polarizability and van der Waals Interactions

    Science.gov (United States)

    Gobre, Vivekanand; Distasio, Robert A., Jr.; Car, Roberto; Scheffler, Matthias; Tkatchenko, Alexandre

    2013-03-01

    The dynamic polarizability measures the response to an applied time-dependent electric field, and its accurate determination is crucial for van der Waals (vdW) interactions and other response properties. First-principles calculations of polarizabilities in principle require a computationally expensive explicit treatment of many-electron excitations, and are only applicable in practice to systems with less than about 100 atoms. In this work, we present an efficient parameter-free approach for calculating accurate frequency dependent polarizabilities for molecules with thousands of atoms, as well as periodic materials. This is achieved by the synergistic coupling of the Tkatchenko-Scheffler method, which accurately treats short-range hybridization effects, with the self-consistent screening equation from classical electrodynamics. Using only the electron density and free atom reference, we obtain an accuracy of 7% for both static polarizabilities and vdW coefficients for an extensive database of gas-phase molecules and crystals. We analyze the interplay of hybridization and long-range electrostatic screening effects on the polarizability.

  19. Nonlinear spectroscopic studies of interfacial molecular ordering

    Energy Technology Data Exchange (ETDEWEB)

    Superfine, R.

    1991-07-01

    The second order nonlinear optical processes of second harmonic generation and sum frequency generation are powerful new probes of surfaces. They possess unusual surface sensitivity due to the symmetry properties of the nonlinear susceptibility. In particular, infrared-visible sum frequency generation (SFG) can obtain the vibrational spectrum of sub-monolayer coverages of molecules. In this thesis, we explore the unique information that can be obtained from SFG. We take advantage of the sensitivity of SFG to the conformation of alkane chains to study the interaction between adsorbed liquid crystal molecules and surfactant treated surfaces. The sign of the SFG susceptibility depends on the sign of the molecular polarizability and the orientation, up or down, of the molecule. We experimentally determine the sign of the susceptibility and use it to determine the absolute orientation to obtain the sign of the molecular polarizability and show that this quantity contains important information about the dynamics of molecular charge distributions. Finally, we study the vibrational spectra and the molecular orientation at the pure liquid/vapor interface of methanol and water and present the most detailed evidence yet obtained for the structure of the pure water surface. 32 refs., 4 figs., 2 tabs.

  20. Superlensing Microscope Objective Lens

    CERN Document Server

    Yan, Bing; Parker, Alan; Lai, Yukun; Thomas, John; Yue, Liyang; Monks, James

    2016-01-01

    Conventional microscope objective lenses are diffraction limited, which means that they cannot resolve features smaller than half the illumination wavelength. Under white light illumination, such resolution limit is about 250-300 nm for an ordinary microscope. In this paper, we demonstrate a new superlensing objective lens which has a resolution of about 100 nm, offering at least two times resolution improvement over conventional objectives in resolution. This is achieved by integrating a conventional microscope objective lens with a superlensing microsphere lens using a 3D printed lens adaptor. The new objective lens was used for label-free super-resolution imaging of 100 nm-sized engineering and biological samples, including a Blu-ray disc sample, semiconductor chip and adenoviruses. Our work creates a solid base for developing a commercially-viable superlens prototype, which has potential to transform the field of optical microscopy and imaging.

  1. Integrated elastic microscope device

    Science.gov (United States)

    Lee, W. M.; Wright, D.; Watkins, R.; Cen, Zi

    2015-03-01

    The growing power of imaging and computing power of smartphones is creating the possibility of converting your smartphone into a high power pocket microscopy system. High quality miniature microscopy lenses attached to smartphone are typically made with glass or plastics that can only be produce at low cost with high volume. To revise the paradigm of microscope lenses, we devised a simple droplet lens fabrication technique that which produces low cost and high performance lens. Each lens is integrated into thin 3-D printed holder with complimentary light emitted diode (LEDs) that clips onto majority of smartphones. The integrated device converts a smartphone into a high power optical microscope/dermatoscope at around $2. This low cost device has wide application in a multitude of practical uses such as material inspection, dermascope and educational microscope.

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

    CERN Document Server

    Dattani, Nikesh S

    2014-01-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2014-04-15

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

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

    Science.gov (United States)

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

    2016-03-05

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

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

    CERN Document Server

    Leontyev, Igor

    2015-01-01

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

  6. 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.

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

    CERN Document Server

    Babb, James F

    2015-01-01

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

  8. Van der Waals interactions between polymers with sequence-specific polarizabilities: Stiff polymers and Gaussian coils

    Science.gov (United States)

    Lu, Bing-Sui; Naji, Ali; 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 their 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.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2016-03-15

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

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

    Science.gov (United States)

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

    2001-08-01

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

  11. Electron microscope studies

    Energy Technology Data Exchange (ETDEWEB)

    Crewe, A.V.; Kapp, O.H.

    1992-07-01

    This is a report covering the research performed in the Crewe laboratory between 1964 and 1992. Because of limitations of space we have provided relatively brief summaries of the major research directions of the facility during these years. A complete bibliography has been included and we have referenced groups of pertinent publications at the beginning of each section. This report summarizes our efforts to develop better electron microscopes and chronicles many of the experimental programs, in materials science and biology, that acted both as a stimulus to better microscope design and also as a testing ground for many instrumental innovations.

  12. Gradient-based optimization in nonlinear structural dynamics

    DEFF Research Database (Denmark)

    Dou, Suguang

    The intrinsic nonlinearity of mechanical structures can give rise to rich nonlinear dynamics. Recently, nonlinear dynamics of micro-mechanical structures have contributed to developing new Micro-Electro-Mechanical Systems (MEMS), for example, atomic force microscope, passive frequency divider, fr...

  13. Theoretical investigation of nonlinear properties of electrooptical chromophores

    Institute of Scientific and Technical Information of China (English)

    Zhou Yu-fang; Zhuang De-xin

    2004-01-01

    Organic electrooptical (EO) chromophores are now gaining more attention because the property of organic photorefrative (PR) materials could be controlled by doped EO chromophores. In this paper, nonlinear optical (NLO) properties of a new group of organic electrooptical chromophores, synthesized recently in our laboratory, were elucidated theoretically with the quantum chemical density functional theory (DFT) and the intermediate neglect of differential overlap Hamilton and the configuration interaction (INDO/CI), as well as semiemperical Austin Model 1 (AM1) methods. The electronic transition intensity, dipole moment and the second- order polarizability were obtained. The results show this group of chrormophores possess appropriate optical absorption property and good electrooptical property and optical activity. The second-order polarizabilities βare as large as the order of 10-29 to 10-28 ESU, indicating the promising applications in the future. The physical mechanism of NLO is discussed by means of molecular orbital and electronic charge distribution.

  14. Calculation of nonlinear optical properties of molecular clusters

    Energy Technology Data Exchange (ETDEWEB)

    Yartsev, V. M.; Marcano O, A. [Instituto Venezolano de Investigaciones Cientificas, Caracas (Venezuela)

    2001-03-01

    Effects of electronic correlation and electron-intramolecular vibration coupling on the non-linear optical properties are studied. The Hubbard Hamiltonian is used for explicit treatment of electronic correlation in molecular dimmer. The static polarizability and the static second hyper polarizability {gamma} are calculated and their dependences on the model parameters are analyzed. The role of interaction between ion-radical complexes is considered within the model of two parallel dimers. [Spanish] Se estudian los efectos de correlacion y el acoplamiento del electron con las vibraciones moleculares sobre las propiedades opticas no lineales de agregados moleculares. Se utiliza un hamiltoniano de tipo Hubbard para el tratamiento explicito de la correlacion electronica en un dimero molecular. Se calculan la polarizabilidad estatica {alpha} y la hiperpolarizabilidad de segundo orden {gamma} al igual que se analizan sus dependencias de los parametros del modelo. Se estudia ademas el papel de la interaccion entre complejos ino-radical dentro del modelo de dos dimeros paralelos.

  15. Nonlinear optics

    CERN Document Server

    Bloembergen, Nicolaas

    1996-01-01

    Nicolaas Bloembergen, recipient of the Nobel Prize for Physics (1981), wrote Nonlinear Optics in 1964, when the field of nonlinear optics was only three years old. The available literature has since grown by at least three orders of magnitude.The vitality of Nonlinear Optics is evident from the still-growing number of scientists and engineers engaged in the study of new nonlinear phenomena and in the development of new nonlinear devices in the field of opto-electronics. This monograph should be helpful in providing a historical introduction and a general background of basic ideas both for expe

  16. Effect of the diradical character on static polarizabilities and two-photon absorption cross sections: A closer look with spin-flip equation-of-motion coupled-cluster singles and doubles method

    Science.gov (United States)

    Nanda, Kaushik D.; Krylov, Anna I.

    2017-06-01

    We present static polarizabilities and two-photon absorption (2PA) cross sections for the low-lying electronic states of prototypical diradicals such as benzynes and analogues of m-xylylene and p-quinodimethane computed with the spin-flip equation-of-motion coupled-cluster singles and doubles (EOM-SF-CCSD) method. The static polarizabilities were calculated as analytic second derivatives of the EOM energies, and the 2PA cross sections were calculated using the expectation-value approach. We explain the trends in the nonlinear responses of the SF target states by constructing few-states models based on truncated sum-over-states expressions for these nonlinear properties. By using a Huckel-type treatment of the frontier molecular orbitals that host the unpaired electrons, we rationalize the trends in the dipole interactions between the SF target states relevant in the few-states models. We demonstrate the correlation between the nonlinear responses of these electronic states and the diradical character.

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

    DEFF Research Database (Denmark)

    Paidarová, Ivana; Sauer, Stephan P. A.

    2012-01-01

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

  18. Numerical study on the partitioning of the molecular polarizability into fluctuating charge and induced atomic dipole contributions.

    Science.gov (United States)

    Mei, Ye; Simmonett, Andrew C; Pickard, Frank C; DiStasio, Robert A; Brooks, Bernard R; Shao, Yihan

    2015-06-04

    In order to carry out a detailed analysis of the molecular static polarizability, which is the response of the molecule to a uniform external electric field, the molecular polarizability was computed using the finite-difference method for 21 small molecules, using density functional theory. Within nine charge population schemes (Löwdin, Mulliken, Becke, Hirshfeld, CM5, Hirshfeld-I, NPA, CHELPG, MK-ESP) in common use, the charge fluctuation contribution is found to dominate the molecular polarizability, with its ratio ranging from 59.9% with the Hirshfeld or CM5 scheme to 96.2% with the Mulliken scheme. The Hirshfeld-I scheme is also used to compute the other contribution to the molecular polarizability coming from the induced atomic dipoles, and the atomic polarizabilities in eight small molecules and water pentamer are found to be highly anisotropic for most atoms. Overall, the results suggest that (a) more emphasis probably should be placed on the charge fluctuation terms in future polarizable force field development and (b) an anisotropic polarizability might be more suitable than an isotropic one in polarizable force fields based entirely or partially on the induced atomic dipoles.

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

    NARCIS (Netherlands)

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

    2007-01-01

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

  20. Static dipole polarizability for the 1s{sigma} electronic state of the H{sup +}{sub 2} molecular ion

    Energy Technology Data Exchange (ETDEWEB)

    Tsogbayar, Ts, E-mail: tsogbayar@ipt.ac.m [Institute of Physics and Technology, Mongolian Academy of Sciences, Peace Avenue 54B, 210651, Ulaanbaatar 51 (Mongolia)

    2009-08-28

    The static dipole polarizability for the 1s{sigma} electron state of the H{sup +}{sub 2} hydrogen molecular ion is calculated within the Born-Oppenheimer approximation. The variational expansion with randomly chosen exponents has been used for numerical studies. The results obtained for the dipole polarizability are accurate to nine digits.

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

    CERN Document Server

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

    2016-01-01

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

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

    CERN Document Server

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

    2009-01-01

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

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

    Science.gov (United States)

    Demerdash, Omar; Head-Gordon, Teresa

    2016-11-01

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

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

    Science.gov (United States)

    Sugioka, Hideyuki

    2016-09-01

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

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

    CERN Document Server

    Maksimenko, N V; Kuchin, S M

    2016-01-01

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

  6. A polarizable model of water for molecular dynamics simulations of biomolecules

    Science.gov (United States)

    Lamoureux, Guillaume; Harder, Edward; Vorobyov, Igor V.; Roux, Benoît; MacKerell, Alexander D.

    2006-01-01

    The SWM4-DP polarizable water model [G. Lamoureux, A.D. MacKerell, Jr., B. Roux, J. Chem. Phys. 119 (2003) 5185], based on classical Drude oscillators, is re-optimized for negatively charged Drude particles. The new model, called SWM4-NDP, will be incorporated into a polarizable biomolecular force field currently in development. It is calibrated to reproduce important properties of the neat liquid at room temperature and pressure: vaporization enthalpy, density, static dielectric constant and self-diffusion constant. In this Letter, we also show that it yields the correct liquid shear viscosity and free energy of hydration.

  7. Empirical pair polarizability anisotropy and interatomic potential for monatomic gas mixture of Kr and Xe

    Science.gov (United States)

    El-Kader, M. S. A.; El-Sadek, A. A.; Taher, B. M.; Maroulis, G.

    2011-07-01

    Quantum mechanical lineshapes of collision-induced light scattering (CILS) at room temperature are computed for gaseous binary mixtures of krypton with xenon using theoretical induced pair polarizability anisotropy as input. Comparison with measured anisotropic spectrum of light scattering shows good agreement, in spite of the uncertainty in its spectral moments. Empirical model of the pair polarizability anisotropy which reproduce the experimental spectrum and the first few spectral moments more closely than the fundamental theory are also given. Good agreement between computed and experinental lineshapes of scattering is obtained when potential models which are constructed from the thermophysical and total scattering cross sections are used.

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

    Science.gov (United States)

    Cencek, W; Szalewicz, K; Jeziorski, B

    2001-06-18

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

  9. Nonlinear supratransmission

    Energy Technology Data Exchange (ETDEWEB)

    Geniet, F; Leon, J [Physique Mathematique et Theorique, CNRS-UMR 5825, 34095 Montpellier (France)

    2003-05-07

    A nonlinear system possessing a natural forbidden band gap can transmit energy of a signal with a frequency in the gap, as recently shown for a nonlinear chain of coupled pendulums (Geniet and Leon 2002 Phys. Rev. Lett. 89 134102). This process of nonlinear supratransmission, occurring at a threshold that is exactly predictable in many cases, is shown to have a simple experimental realization with a mechanical chain of pendulums coupled by a coil spring. It is then analysed in more detail. First we go to different (nonintegrable) systems which do sustain nonlinear supratransmission. Then a Josephson transmission line (a one-dimensional array of short Josephson junctions coupled through superconducting wires) is shown to also sustain nonlinear supratransmission, though being related to a different class of boundary conditions, and despite the presence of damping, finiteness, and discreteness. Finally, the mechanism at the origin of nonlinear supratransmission is found to be a nonlinear instability, and this is briefly discussed here.

  10. Microscopic plasma Hamiltonian

    Science.gov (United States)

    Peng, Y.-K. M.

    1974-01-01

    A Hamiltonian for the microscopic plasma model is derived from the Low Lagrangian after the dual roles of the generalized variables are taken into account. The resulting Hamilton equations are shown to agree with the Euler-Lagrange equations of the Low Lagrangian.

  11. Microscope on Mars

    Science.gov (United States)

    2004-01-01

    This image taken at Meridiani Planum, Mars by the panoramic camera on the Mars Exploration Rover Opportunity shows the rover's microscopic imager (circular device in center), located on its instrument deployment device, or 'arm.' The image was acquired on the ninth martian day or sol of the rover's mission.

  12. Microscope on Mars

    Science.gov (United States)

    2004-01-01

    This image taken at Meridiani Planum, Mars by the panoramic camera on the Mars Exploration Rover Opportunity shows the rover's microscopic imager (circular device in center), located on its instrument deployment device, or 'arm.' The image was acquired on the ninth martian day or sol of the rover's mission.

  13. Practical Nonlinearities

    Science.gov (United States)

    2016-07-01

    Advanced Research Projects Agency (DARPA) Dynamics-Enabled Frequency Sources (DEFYS) program is focused on the convergence of nonlinear dynamics and...Early work in this program has shown that nonlinear dynamics can provide performance advantages. However, the pathway from initial results to...dependent nonlinear stiffness observed in these devices. This work is ongoing, and will continue through the final period of this program . Reference 9

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

    Science.gov (United States)

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

    2017-02-01

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

  15. On the importance of excited state dynamic response electron correlation in polarizable embedding methods

    DEFF Research Database (Denmark)

    Eriksen, Janus J.; Sauer, Stephan P. A.; Mikkelsen, Kurt Valentin

    2012-01-01

    We investigate the effect of including a dynamic reaction field at the lowest possible ab inito wave function level of theory, namely the Hartree-Fock (HF) Self-Consistent Field (SCF) level within the Polarizable Embedding (PE) formalism. We formulate HF based PE within the linear response theory...

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

    Science.gov (United States)

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

    2016-05-01

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

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

    Science.gov (United States)

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

    2017-04-01

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

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

    NARCIS (Netherlands)

    Huiszoon, C.; Briels, W.J.

    1993-01-01

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

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

    CERN Document Server

    Maize, M A

    2010-01-01

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

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

    Science.gov (United States)

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

    2016-06-01

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

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

    CERN Document Server

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

    2015-01-01

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

  2. A calculation of internal kinetic energy and polarizability of compressed argon from the statistical atom model

    NARCIS (Netherlands)

    Seldam, C.A. ten; Groot, S.R. de

    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

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

    NARCIS (Netherlands)

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

    1996-01-01

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

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

    DEFF Research Database (Denmark)

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

    2013-01-01

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

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

    Science.gov (United States)

    Lu, Bing-Sui; Naji, Ali; Podgornik, Rudolf

    2015-06-01

    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 aligned identical polymers. Such behavior can assist the molecular recognition between polymers.

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

    DEFF Research Database (Denmark)

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

    2016-01-01

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

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

    Science.gov (United States)

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

    2008-01-01

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

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

    Directory of Open Access Journals (Sweden)

    Qingxu Li

    2014-01-01

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

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

    Science.gov (United States)

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

    2017-02-11

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

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

    Science.gov (United States)

    Ge, Xiaochuan; Lu, Deyu

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

  11. A quantum-mechanical perspective on linear response theory within polarizable embedding

    DEFF Research Database (Denmark)

    List, Nanna Holmgaard; Norman, Patrick; Kongsted, Jacob

    2017-01-01

    We present a derivation of linear response theory within polarizable embedding starting from a rigorous quantum-mechanical treatment of a composite system. To this aim, two different subsystem decompositions (symmetric and nonsymmetric) of the linear response function are introduced and the pole...

  12. Nonlinear oscillations

    CERN Document Server

    Nayfeh, Ali Hasan

    1995-01-01

    Nonlinear Oscillations is a self-contained and thorough treatment of the vigorous research that has occurred in nonlinear mechanics since 1970. The book begins with fundamental concepts and techniques of analysis and progresses through recent developments and provides an overview that abstracts and introduces main nonlinear phenomena. It treats systems having a single degree of freedom, introducing basic concepts and analytical methods, and extends concepts and methods to systems having degrees of freedom. Most of this material cannot be found in any other text. Nonlinear Oscillations uses sim

  13. Nonlinear Science

    CERN Document Server

    Yoshida, Zensho

    2010-01-01

    This book gives a general, basic understanding of the mathematical structure "nonlinearity" that lies in the depths of complex systems. Analyzing the heterogeneity that the prefix "non" represents with respect to notions such as the linear space, integrability and scale hierarchy, "nonlinear science" is explained as a challenge of deconstruction of the modern sciences. This book is not a technical guide to teach mathematical tools of nonlinear analysis, nor a zoology of so-called nonlinear phenomena. By critically analyzing the structure of linear theories, and cl

  14. Nonlinear analysis

    CERN Document Server

    Nanda, Sudarsan

    2013-01-01

    "Nonlinear analysis" presents recent developments in calculus in Banach space, convex sets, convex functions, best approximation, fixed point theorems, nonlinear operators, variational inequality, complementary problem and semi-inner-product spaces. Nonlinear Analysis has become important and useful in the present days because many real world problems are nonlinear, nonconvex and nonsmooth in nature. Although basic concepts have been presented here but many results presented have not appeared in any book till now. The book could be used as a text for graduate students and also it will be useful for researchers working in this field.

  15. Anisotropic Contrast Optical Microscope

    CERN Document Server

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

    2016-01-01

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

  16. Femtosecond scanning tunneling microscope

    Energy Technology Data Exchange (ETDEWEB)

    Taylor, A.J.; Donati, G.P.; Rodriguez, G.; Gosnell, T.R.; Trugman, S.A.; Some, D.I.

    1998-11-01

    This is the final report of a three-year, Laboratory Directed Research and Development (LDRD) project at the Los Alamos National Laboratory (LANL). By combining scanning tunneling microscopy with ultrafast optical techniques we have developed a novel tool to probe phenomena on atomic time and length scales. We have built and characterized an ultrafast scanning tunneling microscope in terms of temporal resolution, sensitivity and dynamic range. Using a novel photoconductive low-temperature-grown GaAs tip, we have achieved a temporal resolution of 1.5 picoseconds and a spatial resolution of 10 nanometers. This scanning tunneling microscope has both cryogenic and ultra-high vacuum capabilities, enabling the study of a wide range of important scientific problems.

  17. Microscopic Halftone Image Segmentation

    Institute of Scientific and Technical Information of China (English)

    WANG Yong-gang; YANG Jie; DING Yong-sheng

    2004-01-01

    Microscopic halftone image recognition and analysis can provide quantitative evidence for printing quality control and fault diagnosis of printing devices, while halftone image segmentation is one of the significant steps during the procedure. Automatic segmentation on microscopic dots by the aid of the Fuzzy C-Means (FCM) method that takes account of the fuzziness of halftone image and utilizes its color information adequately is realized. Then some examples show the technique effective and simple with better performance of noise immunity than some usual methods. In addition, the segmentation results obtained by the FCM in different color spaces are compared, which indicates that the method using the FCM in the f1f2f3 color space is superior to the rest.

  18. Color Laser Microscope

    Science.gov (United States)

    Awamura, D.; Ode, T.; Yonezawa, M.

    1987-04-01

    A color laser microscope utilizing a new color laser imaging system has been developed for the visual inspection of semiconductors. The light source, produced by three lasers (Red; He-Ne, Green; Ar, Blue; He-Cd), is deflected horizontally by an AOD (Acoustic Optical Deflector) and vertically by a vibration mirror. The laser beam is focused in a small spot which is scanned over the sample at high speed. The light reflected back from the sample is reformed to contain linear information by returning to the original vibration mirror. The linear light is guided to the CCD image sensor where it is converted into a video signal. Individual CCD image sensors are used for each of the three R, G, or B color image signals. The confocal optical system with its laser light source yields a color TV monitor image with no flaring and a much sharper resolution than that of the conventional optical microscope. The AOD makes possible a high speed laser scan and a NTSC or PAL TV video signal is produced in real time without any video memory. Since the light source is composed of R, G, and B laser beams, color separation superior to that of white light illumination is achieved. Because of the photometric linearity of the image detector, the R, G, and B outputs of the system are most suitably used for hue analysis. The CCD linear image sensors in the optical system produce no geometrical distortion, and good color registration is available principally. The output signal can be used for high accuracy line width measuring. The many features of the color laser microscope make it ideally suited for the visual inspection of semiconductor processing. A number of these systems have already been installed in such a capacity. The Color Laser Microscope can also be a very useful tool for the fields of material engineering and biotechnology.

  19. Microscopic enteritis: Bucharest consensus.

    Science.gov (United States)

    Rostami, Kamran; Aldulaimi, David; Holmes, Geoffrey; Johnson, Matt W; Robert, Marie; Srivastava, Amitabh; Fléjou, Jean-François; Sanders, David S; Volta, Umberto; Derakhshan, Mohammad H; Going, James J; Becheanu, Gabriel; Catassi, Carlo; Danciu, Mihai; Materacki, Luke; Ghafarzadegan, Kamran; Ishaq, Sauid; Rostami-Nejad, Mohammad; Peña, A Salvador; Bassotti, Gabrio; Marsh, Michael N; Villanacci, Vincenzo

    2015-03-07

    Microscopic enteritis (ME) is an inflammatory condition of the small bowel that leads to gastrointestinal symptoms, nutrient and micronutrient deficiency. It is characterised by microscopic or sub-microscopic abnormalities such as microvillus changes and enterocytic alterations in the absence of definite macroscopic changes using standard modern endoscopy. This work recognises a need to characterize disorders with microscopic and submicroscopic features, currently regarded as functional or non-specific entities, to obtain further understanding of their clinical relevance. The consensus working party reviewed statements about the aetiology, diagnosis and symptoms associated with ME and proposes an algorithm for its investigation and treatment. Following the 5(th) International Course in Digestive Pathology in Bucharest in November 2012, an international group of 21 interested pathologists and gastroenterologists formed a working party with a view to formulating a consensus statement on ME. A five-step agreement scale (from strong agreement to strong disagreement) was used to score 21 statements, independently. There was strong agreement on all statements about ME histology (95%-100%). Statements concerning diagnosis achieved 85% to 100% agreement. A statement on the management of ME elicited agreement from the lowest rate (60%) up to 100%. The remaining two categories showed general agreement between experts on clinical presentation (75%-95%) and pathogenesis (80%-90%) of ME. There was strong agreement on the histological definition of ME. Weaker agreement on management indicates a need for further investigations, better definitions and clinical trials to produce quality guidelines for management. This ME consensus is a step toward greater recognition of a significant entity affecting symptomatic patients previously labelled as non-specific or functional enteropathy.

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

    Science.gov (United States)

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

    2016-05-14

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

  1. Virtual pinhole confocal microscope

    Energy Technology Data Exchange (ETDEWEB)

    George, J.S.; Rector, D.M.; Ranken, D.M. [Los Alamos National Lab., NM (United States). Biophysics Group; Peterson, B. [SciLearn Inc. (United States); Kesteron, J. [VayTech Inc. (United States)

    1999-06-01

    Scanned confocal microscopes enhance imaging capabilities, providing improved contrast and image resolution in 3-D, but existing systems have significant technical shortcomings and are expensive. Researchers at Los Alamos National Laboratory have developed a novel approach--virtual pinhole confocal microscopy--that uses state of the art illumination, detection, and data processing technologies to produce an imager with a number of advantages: reduced cost, faster imaging, improved efficiency and sensitivity, improved reliability and much greater flexibility. Work at Los Alamos demonstrated proof of principle; prototype hardware and software have been used to demonstrate technical feasibility of several implementation strategies. The system uses high performance illumination, patterned in time and space. The authors have built functional confocal imagers using video display technologies (LCD or DLP) and novel scanner based on a micro-lens array. They have developed a prototype system for high performance data acquisition and processing, designed to support realtime confocal imaging. They have developed algorithms to reconstruct confocal images from a time series of spatially sub-sampled images; software development remains an area of active development. These advances allow the collection of high quality confocal images (in fluorescence, reflectance and transmission modes) with equipment that can inexpensively retrofit to existing microscopes. Planned future extensions to these technologies will significantly enhance capabilities for microscopic imaging in a variety of applications, including confocal endoscopy, and confocal spectral imaging.

  2. Thimble microscope system

    Science.gov (United States)

    Kamal, Tahseen; Rubinstein, Jaden; Watkins, Rachel; Cen, Zijian; Kong, Gary; Lee, W. M.

    2016-12-01

    Wearable computing devices, e.g. Google Glass, Smart watch, embodies the new human design frontier, where technology interfaces seamlessly with human gestures. During examination of any subject in the field (clinic, surgery, agriculture, field survey, water collection), our sensory peripherals (touch and vision) often go hand-in-hand. The sensitivity and maneuverability of the human fingers are guided with tight distribution of biological nerve cells, which perform fine motor manipulation over a range of complex surfaces that is often out of sight. Our sight (or naked vision), on the other hand, is generally restricted to line of sight that is ill-suited to view around corner. Hence, conventional imaging methods are often resort to complex light guide designs (periscope, endoscopes etc) to navigate over obstructed surfaces. Using modular design strategies, we constructed a prototype miniature microscope system that is incorporated onto a wearable fixture (thimble). This unique platform allows users to maneuver around a sample and take high resolution microscopic images. In this paper, we provide an exposition of methods to achieve a thimble microscopy; microscope lens fabrication, thimble design, integration of miniature camera and liquid crystal display.

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

    Science.gov (United States)

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

    2017-02-01

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

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

    Science.gov (United States)

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

    2008-09-11

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

  5. Refractivity and polarizability of mixtures of L-histidine-metformin hydrochloride-water at 30°C

    Science.gov (United States)

    Deosarkar, S. D.; Pawde, S. S.; Kalyankar, T. M.

    2016-12-01

    The molar refractivity and polarizability of mixtures of L-histidine (0.01-0.11 mol L-1)-metformin hydrochloride (0.03, 0.05, 0.07 mol L-1)-water were calculated from density and refractive index data at 30°C. Enhancement in the polarizability has been observed with increase in L-histidine concentration as well as metformin hydrochloride content in the solution. The molar refractivity and polarizability of solutions increased appreciably after 0.09 mol L-1 L-histidine in each aqueous solution.

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

    Energy Technology Data Exchange (ETDEWEB)

    Jiang, Jun, E-mail: phyjiang@yeah.net [Key Laboratory of Atomic and Molecular Physics and Functional Materials of Gansu Province, College of Physics and Electronic Engineering, Northwest Normal University, Lanzhou 730070 (China); School of Engineering, Charles Darwin University, Darwin, Northern Territory, 0909 (Australia); Mitroy, J. [School of Engineering, Charles Darwin University, Darwin, Northern Territory, 0909 (Australia); Cheng, Yongjun, E-mail: cyj83mail@gmail.com [School of Engineering, Charles Darwin University, Darwin, Northern Territory, 0909 (Australia); Academy of Fundamental and Interdisciplinary Science, Harbin Institute of Technology, Harbin 150080 (China); Bromley, M.W.J., E-mail: brom@physics.uq.edu.au [School of Mathematics and Physics, The University of Queensland, Brisbane, Queensland 4075 (Australia)

    2015-01-15

    Effective oscillator strength distributions are systematically generated and tabulated for the alkali atoms, the alkaline-earth atoms, the alkaline-earth ions, the rare gases and some miscellaneous atoms. These effective distributions are used to compute the dipole, quadrupole and octupole static polarizabilities, and are then applied to the calculation of the dynamic polarizabilities at imaginary frequencies. These polarizabilities can be used to determine the long-range C{sub 6}, C{sub 8} and C{sub 10} atom–atom interactions for the dimers formed from any of these atoms and ions, and we present tables covering all of these combinations.

  7. Nanosecond electron microscopes

    Science.gov (United States)

    Bostanjoglo; Elschner; Mao; Nink; Weingartner

    2000-04-01

    Combining electron optics, fast electronics and pulsed lasers, a transmission and a photoelectron emission microscope were built, which visualize events in thin films and on surfaces with a time resolution of several nanoseconds. The high-speed electron microscopy is capable to track fast laser-induced processes in metals below the ablation threshold, which are difficult to detect by other imaging techniques. The material response to nano- and femtosecond laser pulses was found to be very different. It was dominated by thermo/chemocapillary flow and chemical reactions in the case of nanosecond pulses, and by mechanical deformations and non-thermal electron emission after a femtosecond pulse.

  8. Atomic Force Microscope

    Energy Technology Data Exchange (ETDEWEB)

    Day, R.D.; Russell, P.E.

    1988-12-01

    The Atomic Force Microscope (AFM) is a recently developed instrument that has achieved atomic resolution imaging of both conducting and non- conducting surfaces. Because the AFM is in the early stages of development, and because of the difficulty of building the instrument, it is currently in use in fewer than ten laboratories worldwide. It promises to be a valuable tool for obtaining information about engineering surfaces and aiding the .study of precision fabrication processes. This paper gives an overview of AFM technology and presents plans to build an instrument designed to look at engineering surfaces.

  9. Interactions between self-channeled optical beams in soft-matter systems with artificial nonlinearities.

    Science.gov (United States)

    Fardad, Shima; Mills, Matthew S; Zhang, Peng; Man, Weining; Chen, Zhigang; Christodoulides, D N

    2013-09-15

    We demonstrate optical interactions between stable self-trapped optical beams in soft-matter systems with pre-engineered saturable self-focusing optical nonlinearities. Our experiments, carried out in dilute suspensions of particles with negative polarizabilities, show that optical beam interactions can vary from attractive to repulsive, or can display an energy exchange depending on the initial relative phases. The corresponding observations are in good agreement with theoretical predictions.

  10. Imaging properties of coherent anti-Stokes Raman scattering microscope

    Institute of Scientific and Technical Information of China (English)

    Yuan Jing-He; Xiao Fan-Rong; Wang Gui-Ying; Xu Zhi-Zhan

    2005-01-01

    The coherent anti-Stokes Raman scattering (CARS) microscope with the combination of confocal and CARS techniques is a remarkable alternative for imaging chemical or biological specimens that neither fluoresce nor tolerate labelling. CARS is a nonlinear optical process, the imaging properties of CARS microscopy will be very different from the conventional confocal microscope. In this paper, the intensity distribution and the polarization property of the optical field near the focus was calculated. By using the Green function, the precise analytic solution to the wave equation of a Hertzian dipole source was obtained. We found that the intensity distributions vary considerably with the different experimental configurations and the different specimen shapes. So the conventional description of microscope (e.g. the point spread function) will fail to describe the imaging properties of the CARS microscope.

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

    Science.gov (United States)

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

    2009-01-01

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

  12. Electron microscope phase enhancement

    Science.gov (United States)

    Jin, Jian; Glaeser, Robert M.

    2010-06-15

    A microfabricated electron phase shift element is used for modifying the phase characteristics of an electron beam passing though its center aperture, while not affecting the more divergent portion of an incident beam to selectively provide a ninety-degree phase shift to the unscattered beam in the back focal plan of the objective lens, in order to realize Zernike-type, in-focus phase contrast in an electron microscope. One application of the element is to increase the contrast of an electron microscope for viewing weakly scattering samples while in focus. Typical weakly scattering samples include biological samples such as macromolecules, or perhaps cells. Preliminary experimental images demonstrate that these devices do apply a ninety degree phase shift as expected. Electrostatic calculations have been used to determine that fringing fields in the region of the scattered electron beams will cause a negligible phase shift as long as the ratio of electrode length to the transverse feature-size aperture is about 5:1. Calculations are underway to determine the feasibility of aspect smaller aspect ratios of about 3:1 and about 2:1.

  13. Forensic Scanning Electron Microscope

    Science.gov (United States)

    Keeley, R. H.

    1983-03-01

    The scanning electron microscope equipped with an x-ray spectrometer is a versatile instrument which has many uses in the investigation of crime and preparation of scientific evidence for the courts. Major applications include microscopy and analysis of very small fragments of paint, glass and other materials which may link an individual with a scene of crime, identification of firearms residues and examination of questioned documents. Although simultaneous observation and chemical analysis of the sample is the most important feature of the instrument, other modes of operation such as cathodoluminescence spectrometry, backscattered electron imaging and direct x-ray excitation are also exploited. Marks on two bullets or cartridge cases can be compared directly by sequential scanning with a single beam or electronic linkage of two instruments. Particles of primer residue deposited on the skin and clothing when a gun is fired can be collected on adhesive tape and identified by their morphology and elemental composition. It is also possible to differentiate between the primer residues of different types of ammunition. Bullets may be identified from the small fragments left behind as they pass through the body tissues. In the examination of questioned documents the scanning electron microscope is used to establish the order in which two intersecting ink lines were written and to detect traces of chemical markers added to the security inks on official documents.

  14. POSSIM: Parameterizing Complete Second-Order Polarizable Force Field for Proteins.

    Science.gov (United States)

    Li, Xinbi; Ponomarev, Sergei Y; Sigalovsky, Daniel L; Cvitkovic, John P; Kaminski, George A

    2014-11-11

    Previously, we reported development of a fast polarizable force field and software named POSSIM (POlarizable Simulations with Second order Interaction Model). The second-order approximation permits the speed up of the polarizable component of the calculations by ca. an order of magnitude. We have now expanded the POSSIM framework to include a complete polarizable force field for proteins. Most of the parameter fitting was done to high-level quantum mechanical data. Conformational geometries and energies for dipeptides have been reproduced within average errors of ca. 0.5 kcal/mol for energies of the conformers (for the electrostatically neutral residues) and 9.7° for key dihedral angles. We have also validated this force field by running Monte Carlo simulations of collagen-like proteins in water. The resulting geometries were within 0.94 Å root-mean-square deviation (RMSD) from the experimental data. We have performed additional validation by studying conformational properties of three oligopeptides relevant in the context of N-glycoprotein secondary structure. These systems have been previously studied with combined experimental and computational methods, and both POSSIM and benchmark OPLS-AA simulations that we carried out produced geometries within ca. 0.9 Å RMSD of the literature structures. Thus, the performance of POSSIM in reproducing the structures is comparable with that of the widely used OPLS-AA force field. Furthermore, our fitting of the force field parameters for peptides and proteins has been streamlined compared with the previous generation of the complete polarizable force field and relied more on transferability of parameters for nonbonded interactions (including the electrostatic component). The resulting deviations from the quantum mechanical data are similar to those achieved with the previous generation; thus, the technique is robust, and the parameters are transferable. At the same time, the number of parameters used in this work was

  15. Nonlinear Reconstruction

    CERN Document Server

    Zhu, Hong-Ming; Pen, Ue-Li; Chen, Xuelei; Yu, Hao-Ran

    2016-01-01

    We present a direct approach to non-parametrically reconstruct the linear density field from an observed non-linear map. We solve for the unique displacement potential consistent with the non-linear density and positive definite coordinate transformation using a multigrid algorithm. We show that we recover the linear initial conditions up to $k\\sim 1\\ h/\\mathrm{Mpc}$ with minimal computational cost. This reconstruction approach generalizes the linear displacement theory to fully non-linear fields, potentially substantially expanding the BAO and RSD information content of dense large scale structure surveys, including for example SDSS main sample and 21cm intensity mapping.

  16. Nonlinear optics

    CERN Document Server

    Boyd, Robert W

    2013-01-01

    Nonlinear Optics is an advanced textbook for courses dealing with nonlinear optics, quantum electronics, laser physics, contemporary and quantum optics, and electrooptics. Its pedagogical emphasis is on fundamentals rather than particular, transitory applications. As a result, this textbook will have lasting appeal to a wide audience of electrical engineering, physics, and optics students, as well as those in related fields such as materials science and chemistry.Key Features* The origin of optical nonlinearities, including dependence on the polarization of light* A detailed treatment of the q

  17. Investigation of base pairs containing oxidized guanine using ab initio method and ABEEMσπ polarizable force field.

    Science.gov (United States)

    Liu, Cui; Wang, Yang; Zhao, Dongxia; Gong, Lidong; Yang, Zhongzhi

    2014-02-01

    The integrity of the genetic information is constantly threatened by oxidizing agents. Oxidized guanines have all been linked to different types of cancers. Theoretical approaches supplement the assorted experimental techniques, and bring new sight and opportunities to investigate the underlying microscopic mechanics. Unfortunately, there is no specific force field to DNA system including oxidized guanines. Taking high level ab initio calculations as benchmark, we developed the ABEEMσπ fluctuating charge force field, which uses multiple fluctuating charges per atom. And it was applied to study the energies, structures and mutations of base pairs containing oxidized guanines. The geometries were obtained in reference to other studies or using B3LYP/6-31+G* level optimization, which is more rational and timesaving among 24 quantum mechanical methods selected and tested by this work. The energies were determined at MP2/aug-cc-pVDZ level with BSSE corrections. Results show that the constructed potential function can accurately simulate the change of H-bond and the buckled angle formed by two base planes induced by oxidized guanine, and it provides reliable information of hydrogen bonding, stacking interaction and the mutation processes. The performance of ABEEMσπ polarizable force field in predicting the bond lengths, bond angles, dipole moments etc. is generally better than those of the common force fields. And the accuracy of ABEEMσπ PFF is close to that of the MP2 method. This shows that ABEEMσπ model is a reliable choice for further research of dynamics behavior of DNA fragment including oxidized guanine.

  18. 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.

  19. Development of a Polarizable Force Field for Molecular Dynamics Simulations of Poly (Ethylene Oxide) in Aqueous Solution.

    Science.gov (United States)

    Starovoytov, Oleg N; Borodin, Oleg; Bedrov, Dmitry; Smith, Grant D

    2011-06-14

    We have developed a quantum chemistry-based polarizable potential for poly(ethylene oxide) (PEO) in aqueous solution based on the APPLE&P polarizable ether and the SWM4-DP polarizable water models. Ether-water interactions were parametrized to reproduce the binding energy of water with 1,2-dimethoxyethane (DME) determined from high-level quantum chemistry calculations. Simulations of DME-water and PEO-water solutions at room temperature using the new polarizable potentials yielded thermodynamic properties in good agreement with experimental results. The predicted miscibility of PEO and water as a function of the temperature was found to be strongly correlated with the predicted free energy of solvation of DME. The developed nonbonded force field parameters were found to be transferrable to poly(propylene oxide) (PPO), as confirmed by capturing, at least qualitatively, the miscibility of PPO in water as a function of the molecular weight.

  20. The Estimation of the Oxide Ion Polarizability for B2O3-Li2O-Mo Glass System

    Directory of Open Access Journals (Sweden)

    El-Sayed Moustafa

    2012-01-01

    Full Text Available Problem statement: Recently Optical electro negativity of many binary oxide glasses has been evaluated on the basis of two different parameters, the linear refractive index and the energy gap, which have demonstrated remarkable correlation. Approach: In the present study, an improvement method to estimate the oxide ion polarizability through the average optical electro negativity for the lithium borate metal (Mo glass system has been proposed. The electronic oxide polarizability of our prepared ternary oxide glasses have been estimated on the basis of the average optical electro negativity. Results: On the other side the value of the oxide ion polarizability has been determined using the equation of Dimitrov based on the measured linear refractive index. Conclusion: The estimated values are in good agreement with the available experimental data. The present research is another trend of the oxide ion polarizability determination for ternary glasses.

  1. Optical trapping of ultracold dysprosium atoms: transition probabilities, dynamic dipole polarizabilities and van der Waals $C_6$ coefficients

    CERN Document Server

    Li, Hui; Dulieu, Olivier; Nascimbene, Sylvain; Lepers, Maxence

    2016-01-01

    The efficiency of optical trapping of ultracold atoms depend on the atomic dynamic dipole polarizability governing the atom-field interaction. In this article, we have calculated the real and imaginary parts of the dynamic dipole polarizability of dysprosium in the ground and first excited level. Due to the high electronic angular momentum of those two states, the polarizabilities possess scalar, vector and tensor contributions that we have computed, on a wide range of trapping wavelengths, using the sum-over-state formula. Using the same formalism, we have also calculated the $C_6$ coefficients characterizing the van der Waals interaction between two dysprosium atoms in the two lowest levels. We have computed the energies of excited states and the transition probabilities appearing in the sums, using a combination of \\textit{ab initio} and least-square-fitting techniques provided by the Cowan codes and extended in our group. Regarding the real part of the polarizability, for field frequencies far from atomic...

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

    Science.gov (United States)

    Lin, Zhixiong; Bachmann, Stephan J; van Gunsteren, Wilfred F

    2015-03-07

    Two one-site polarizable urea models, COS/U and COS/U2, based on the charge-on-spring model are proposed. The models are parametrized against thermodynamic properties of urea-water mixtures in combination with the polarizable COS/G2 and COS/D2 models for liquid water, respectively, and have the same functional form of the inter-atomic interaction function and are based on the same parameter calibration procedure and type of experimental data as used to develop the GROMOS biomolecular force field. Thermodynamic, dielectric, and dynamic properties of urea-water mixtures simulated using the polarizable models are closer to experimental data than using the non-polarizable models. The COS/U and COS/U2 models may be used in biomolecular simulations of protein denaturation.

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

    Science.gov (United States)

    Lin, Zhixiong; Bachmann, Stephan J.; van Gunsteren, Wilfred F.

    2015-03-01

    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.

  4. Anisotropic contrast optical microscope

    Science.gov (United States)

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

    2016-11-01

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

  5. Kibble-Zurek Mechanism in Microscopic Acoustic Cracking Noises

    CERN Document Server

    Ghaffari, H O; Xia, K; Young, R P

    2014-01-01

    The fast evolution of microstructure is key to understanding crackling phenomena. It has been proposed that formation of a nonlinear zone around a moving crack tip controls the crack tip velocity. Progress in understanding the physics of this critical zone has been limited due to the lack of hard data describing the detailed complex physical processes that occur within. For the first time, we show that the signature of the non-linear elastic zone around a microscopic dynamic crack maps directly to generic phases of acoustic noises, supporting the formation of a strongly weak zone [2-3,5] near the moving crack tips. We additionally show that the rate of traversing to non-linear zone controls the rate of weakening, i.e. speed of global rupture propagation. We measure the power-law dependence of nonlinear zone size on the traversing rate, and show that our observations are in agreement with the Kibble-Zurek mechanism (KZM) .

  6. Nonlinear optimization

    CERN Document Server

    Ruszczynski, Andrzej

    2011-01-01

    Optimization is one of the most important areas of modern applied mathematics, with applications in fields from engineering and economics to finance, statistics, management science, and medicine. While many books have addressed its various aspects, Nonlinear Optimization is the first comprehensive treatment that will allow graduate students and researchers to understand its modern ideas, principles, and methods within a reasonable time, but without sacrificing mathematical precision. Andrzej Ruszczynski, a leading expert in the optimization of nonlinear stochastic systems, integrates t

  7. Imaging arrangement and microscope

    Science.gov (United States)

    Pertsinidis, Alexandros; Chu, Steven

    2015-12-15

    An embodiment of the present invention is an imaging arrangement that includes imaging optics, a fiducial light source, and a control system. In operation, the imaging optics separate light into first and second tight by wavelength and project the first and second light onto first and second areas within first and second detector regions, respectively. The imaging optics separate fiducial light from the fiducial light source into first and second fiducial light and project the first and second fiducial light onto third and fourth areas within the first and second detector regions, respectively. The control system adjusts alignment of the imaging optics so that the first and second fiducial light projected onto the first and second detector regions maintain relatively constant positions within the first and second detector regions, respectively. Another embodiment of the present invention is a microscope that includes the imaging arrangement.

  8. Microscopic origin of magnetoresistance

    Directory of Open Access Journals (Sweden)

    Christian Heiliger

    2006-11-01

    Full Text Available Tunneling magnetoresistance is one of the basic effects of spintronics with the potential for applications in sensors and IT, where the spin degree of freedom of electrons is exploited. Successful application requires control of the materials and processes involved on the atomic scale. To support experimental developments, predict new materials, and optimize the effect, first-principle electronic structure calculations based on density functional theory are the most powerful tool. The method gives an insight into the microscopic origin of spin-dependent tunneling. The main components of a planar tunnel junction – barrier, leads, and their interface – and their specific role for tunneling magnetoresistance are discussed for one of the standard systems, Fe/MgO/Fe.

  9. Microscopic Theory of Transconductivity

    Directory of Open Access Journals (Sweden)

    A. P. Jauho

    1998-01-01

    Full Text Available Measurements of momentum transfer between two closely spaced mesoscopic electronic systems, which couple via Coulomb interaction but where tunneling is inhibited, have proven to be a fruitful method of extracting information about interactions in mesoscopic systems. We report a fully microscopic theory for transconductivity σ12, or, equivalently, momentum transfer rate between the system constituents. Our main formal result expresses the transconductivity in terms of two fluctuation diagrams, which are topologically related, but not equivalent to, the Azlamazov-Larkin and Maki-Thompson diagrams known for superconductivity. In the present paper the magnetic field dependence of σ12 is discussed, and we find that σ12(B is strongly enhanced over its zero field value, and it displays strong features, which can be understood in terms of a competition between density-of-states and screening effects.

  10. Exploring the Dipole Polarizability of $^{11}$Li at REX-ISOLDE

    CERN Multimedia

    2002-01-01

    Dipole polarizability refers to the effect of the excitation to negative parity states through the electric dipole interaction. In nuclear physics dipole polarizability has not yet played a major role. For nuclei close to the drip lines where the separation energies of neutrons (or protons) are small, a substantial part of the dipole strength function occurs at low excitation energies. We here propose to investigate this effect by measuring elastic scattering at energies close to the Coulomb barrier. REX-ISOLDE together with the new improved yields of $^{11}$Li provides the ideal setting for this experiment. We ask for a total of 24 shifts with proton beam plus 3 shifts of stable beam from a Ta-foil target.

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

    Science.gov (United States)

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

    2016-05-01

    In this paper we present calculations of the static polarizability and its derivatives for the adamantane molecule carried out at the density functional theory level using the B3LYP exchange-correlation functional and Sadlej's polarized valence triple zeta basis set. It is shown that the polarizability tensor is necessary to correct long-range behavior of DFT functionals used in electron-molecule scattering calculations. The impact of such a long-range correction is demonstrated on elastic and vibrationally inelastic electron collisions with adamantane, a molecule representing a large polyatomic target for electron scattering calculations. Contribution to the Topical Issue "Advances in Positron and Electron Scattering", edited by Paulo Limao-Vieira, Gustavo Garcia, E. Krishnakumar, James Sullivan, Hajime Tanuma and Zoran Petrovic.

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

    CERN Document Server

    Georgiev, M; Georgiev, Mladen; Singh, Jai

    2005-01-01

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

  13. Adaptively compressed polarizability operator for accelerating large scale \\textit{ab initio} phonon calculations

    CERN Document Server

    Lin, Lin; Ying, Lexing

    2016-01-01

    Phonon calculations based on first principle electronic structure theory, such as the Kohn-Sham density functional theory, have wide applications in physics, chemistry and material science. The computational cost of first principle phonon calculations typically scales steeply as $\\mathcal{O}(N_e^4)$, where $N_e$ is the number of electrons in the system. In this work, we develop a new method to reduce the computational complexity of computing the full dynamical matrix, and hence the phonon spectrum, to $\\mathcal{O}(N_e^3)$. The key concept for achieving this is to compress the polarizability operator adaptively with respect to the perturbation of the potential due to the change of the atomic configuration. Such adaptively compressed polarizability operator (ACP) allows accurate computation of the phonon spectrum. The reduction of complexity only weakly depends on the size of the band gap, and our method is applicable to insulators as well as semiconductors with small band gaps. We demonstrate the effectiveness...

  14. Nuclear matter symmetry energy from generalized polarizabilities: dependences on momentum, isospin, density and temperature

    CERN Document Server

    Braghin, F L

    2004-01-01

    Symmetry energy terms from macroscopic mass formulae are investigated as generalized polarizabilities of nuclear matter. Besides the neutron-proton (n-p) symmetry energy the spin dependent symmetry energies and a scalar one are also defined. They depend on the nuclear densities ($\\rho$), neutron-proton asymmetry ($b$), temperature ($T$) and exchanged energy and momentum ($q$). Based on a standard expression for the generalized polarizabilities, a differential equation is proposed to constrain the dependence of the symmetry energy on the n-p asymmetry and on the density. Some solutions are discussed. The q-dependence (zero frequence) of the symmetry energy coefficients with Skyrme-type forces is investigated in the four channels of the particle-hole interaction. Spin dependent symmetry energies are also investigated indicating much stronger differences in behavior with $q$ for each Skyrme force than the results for the neutron-proton one.

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

    Science.gov (United States)

    Li, Hui; Gordon, Mark S

    2007-03-28

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

  16. Frequency-dependent polarizabilities and shielding factors for confined one-electron systems

    Science.gov (United States)

    Montgomery, H. E., Jr.; Pupyshev, Vladimir I.

    2017-01-01

    Frequency-dependent dipole polarizabilities and shielding factors are calculated for the ground state of spherically symmetric screened one-electron systems embedded in an impenetrable spherical cavity. Coulomb, Yukawa, Hulthén and exponential cosine-screened Coulomb potentials are considered. In contrast to free systems, Dirichlet boundary conditions introduce a contribution to the shielding factor that results from an integral over the surface of the confining boundary. This is a fundamental difference between free and confined systems and results in unexpected modifications to some of the classic relations for free systems. The methods derived also give a simple expression for the polarizability of the confined harmonic oscillator as an example of extending the methods of this work to potentials beyond the four studied.

  17. Coupled cluster investigation of Sternheimer shieldings and electric field gradient polarizabilities

    Science.gov (United States)

    Coriani, Sonia; Halkier, Asger; Jørgensen, Poul; Gauss, Jürgen; Christiansen, Ove; Rizzo, Antonio

    2000-08-01

    A coupled cluster (CC) investigation is presented for the (generalized) Sternheimer shieldings and the electric field gradient (EFG) polarizabilities which describe the effect of external electric fields and field gradients on the electric field gradient at the nuclei. Calculations are performed for the linear molecules N2, CO, HF, C2H2, HCl, HCN, and HNC. Correlation effects are monitored by employing a hierarchy of CC models consisting of CCS, CC2, CCSD, and CC3. The effect of tight basis functions and core correlation is investigated by carrying out CCSD calculations with core-valence basis sets. Accurate theoretical estimates for EFGs, Sternheimer shieldings, and EFG polarizabilities are given and the effects of vibrational corrections are discussed. Our final estimates for the considered EFG properties can be used, for example, in simulations of electric field effects on the EFG at the nuclei in interacting molecules.

  18. Atomic Force Microscope Operation

    Science.gov (United States)

    2008-01-01

    [figure removed for brevity, see original site] Click on image for animation (large file) This animation is a scientific illustration of the operation of NASA's Phoenix Mars Lander's Atomic Force Microscope, or AFM. The AFM is part of Phoenix's Microscopy, Electrochemistry, and Conductivity Analyzer, or MECA. The AFM is used to image the smallest Martian particles using a very sharp tip at the end of one of eight beams. The beam of the AFM is set into vibration and brought up to the surface of a micromachined silicon substrate. The substrate has etched in it a series of pits, 5 micrometers deep, designed to hold the Martian dust particles. The microscope then maps the shape of particles in three dimensions by scanning them with the tip. At the end of the animation is a 3D representation of the AFM image of a particle that was part of a sample informally called 'Sorceress.' The sample was delivered to the AFM on the 38th Martian day, or sol, of the mission (July 2, 2008). The image shows four round pits, only 5 microns in depth, that were micromachined into the silicon substrate. A Martian particle only one micrometer, or one millionth of a meter, across is held in the upper left pit. The rounded particle shown at the highest magnification ever seen from another world is a particle of the dust that cloaks Mars. Such dust particles color the Martian sky pink, feed storms that regularly envelop the planet and produce Mars' distinctive red soil. The AFM was developed by a Swiss-led consortium, with Imperial College London producing the silicon substrate that holds sampled particles. The Phoenix Mission is led by the University of Arizona, Tucson, on behalf of NASA. Project management of the mission is by NASA's Jet Propulsion Laboratory, Pasadena, Calif. Spacecraft development is by Lockheed Martin Space Systems, Denver.

  19. Seamless stitching of tile scan microscope images.

    Science.gov (United States)

    Legesse, F B; Chernavskaia, O; Heuke, S; Bocklitz, T; Meyer, T; Popp, J; Heintzmann, R

    2015-06-01

    For diagnostic purposes, optical imaging techniques need to obtain high-resolution images of extended biological specimens in reasonable time. The field of view of an objective lens, however, is often smaller than the sample size. To image the whole sample, laser scanning microscopes acquire tile scans that are stitched into larger mosaics. The appearance of such image mosaics is affected by visible edge artefacts that arise from various optical aberrations which manifest in grey level jumps across tile boundaries. In this contribution, a technique for stitching tiles into a seamless mosaic is presented. The stitching algorithm operates by equilibrating neighbouring edges and forcing the brightness at corners to a common value. The corrected image mosaics appear to be free from stitching artefacts and are, therefore, suited for further image analysis procedures. The contribution presents a novel method to seamlessly stitch tiles captured by a laser scanning microscope into a large mosaic. The motivation for the work is the failure of currently existing methods for stitching nonlinear, multimodal images captured by our microscopic setups. Our method eliminates the visible edge artefacts that appear between neighbouring tiles by taking into account the overall illumination differences among tiles in such mosaics. The algorithm first corrects the nonuniform brightness that exists within each of the tiles. It then compensates for grey level differences across tile boundaries by equilibrating neighbouring edges and forcing the brightness at the corners to a common value. After these artefacts have been removed further image analysis procedures can be applied on the microscopic images. Even though the solution presented here is tailored for the aforementioned specific case, it could be easily adapted to other contexts where image tiles are assembled into mosaics such as in astronomical or satellite photos.

  20. Effects of a More Accurate Polarizable Hamiltonian on Polymorph Free Energies Computed Efficiently by Reweighting Point-Charge Potentials.

    Science.gov (United States)

    Dybeck, Eric C; Schieber, Natalie P; Shirts, Michael R

    2016-08-09

    We examine the free energies of three benzene polymorphs as a function of temperature in the point-charge OPLS-AA and GROMOS54A7 potentials as well as the polarizable AMOEBA09 potential. For this system, using a polarizable Hamiltonian instead of the cheaper point-charge potentials is shown to have a significantly smaller effect on the stability at 250 K than on the lattice energy at 0 K. The benzene I polymorph is found to be the most stable crystal structure in all three potentials examined and at all temperatures examined. For each potential, we report the free energies over a range of temperatures and discuss the added value of using full free energy methods over the minimized lattice energy to determine the relative crystal stability at finite temperatures. The free energies in the polarizable Hamiltonian are efficiently calculated using samples collected in a cheaper point-charge potential. The polarizable free energies are estimated from the point-charge trajectories using Boltzmann reweighting with MBAR. The high configuration-space overlap necessary for efficient Boltzmann reweighting is achieved by designing point-charge potentials with intramolecular parameters matching those in the expensive polarizable Hamiltonian. Finally, we compare the computational cost of this indirect reweighted free energy estimate to the cost of simulating directly in the expensive polarizable Hamiltonian.

  1. Balancing the Interactions of Ions, Water, and DNA in the Drude Polarizable Force Field

    OpenAIRE

    Savelyev, Alexey; MacKerell, Alexander D.

    2014-01-01

    Recently we presented a first-generation all-atom Drude polarizable force field for DNA based on the classical Drude oscillator model, focusing on optimization of key dihedral angles followed by extensive validation of the force field parameters. Presently, we describe the procedure for balancing the electrostatic interactions between ions, water, and DNA as required for development of the Drude force field for DNA. The proper balance of these interactions is shown to impact DNA stability and...

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2014-10-31

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

  3. Proton polarizability effect in the Lamb shift of the hydrogen atom

    CERN Document Server

    Martynenko, A P

    2006-01-01

    The proton polarizability correction to the Lamb shift of electronic and muonic hydrogen is calculated on the basis of isobar model and experimental data on the structure functions of deep inelastic lepton-nucleon scattering. The contributions of the Born terms, vector-meson exchanges and nucleon resonances are taken into account in the construction of the photoabsorption cross sections for transversely and longitudinally polarized virtual photons sigma_{T,L}.

  4. A simple polarizable model of water based on classical Drude oscillators

    Science.gov (United States)

    Lamoureux, Guillaume; MacKerell, Alexander D.; Roux, Benoît

    2003-09-01

    A simple polarizable water model is developed and optimized for molecular dynamics simulations of the liquid phase under ambient conditions. The permanent charge distribution of the water molecule is represented by three point charges: two hydrogen sites and one additional M site positioned along the HOH bisector. Electronic induction is represented by introducing a classical charged Drude particle attached to the oxygen by a harmonic spring. The oxygen site carries an equal and opposite charge, and is the center of an intermolecular Lennard-Jones interaction. The HOH gas-phase experimental geometry is maintained rigidly and the dipole of the isolated molecule is 1.85 D, in accord with experiment. The model is simulated by considering the dynamics of an extended Lagrangian in which a small mass is attributed to the Drude particles. It is parametrized to reproduce the salient properties of liquid water under ambient conditions. The optimal model, refered to as SWM4-DP for "simple water model with four sites and Drude polarizability," yields a vaporization enthalpy of 10.52 kcal/mol, a molecular volume of 29.93 Å3, a static dielectric constant of 79±5, a self-diffusion constant of (2.30±0.04)×10-5 cm2/s, and an air/water surface tension of 66.9±0.9 dyn/cm, all in excellent accord with experiments. The energy of the water dimer is -5.18 kcal/mol, in good accord with estimates from experiments and high level ab initio calculations. The polarizability of the optimal model is 1.04 Å3, which is smaller than the experimental value of 1.44 Å3 in the gas phase. It is likely that such a reduced molecular polarizability, which is essential to reproduce the properties of the liquid, arises from the energy cost of overlapping electronic clouds in the condensed phase due to Pauli's exclusion principle opposing induction.

  5. Quadrupole polarizabilities of F-, Cl-, and Br- using Ξa theory

    Science.gov (United States)

    Lata, N. Madhavi; Sen, K. D.

    1990-09-01

    Quadrupole polarizabilities αq have been calculated using Ξa wave functions and the Sternheimer charge-perturbed differential equation procedure for F-, Cl-, and Br-, respectively. It is shown that self-interaction correction with the proper choice of the exchange parameter, aKLI (KLI is Kulback-Leibler information measure), the calculated αq values are close to the corresponding Hartree-Fock estimates.

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

    Science.gov (United States)

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

    2013-11-12

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

  7. Polarizable Force Fields for CO2 and CH4 Adsorption in M-MOF-74.

    Science.gov (United States)

    Becker, Tim M; Heinen, Jurn; Dubbeldam, David; Lin, Li-Chiang; Vlugt, Thijs J H

    2017-03-02

    The family of M-MOF-74, with M = Co, Cr, Cu, Fe, Mg, Mn, Ni, Ti, V, and Zn, provides opportunities for numerous energy related gas separation applications. The pore structure of M-MOF-74 exhibits a high internal surface area and an exceptionally large adsorption capacity. The chemical environment of the adsorbate molecule in M-MOF-74 can be tuned by exchanging the metal ion incorporated in the structure. To optimize materials for a given separation process, insights into how the choice of the metal ion affects the interaction strength with adsorbate molecules and how to model these interactions are essential. Here, we quantitatively highlight the importance of polarization by comparing the proposed polarizable force field to orbital interaction energies from DFT calculations. Adsorption isotherms and heats of adsorption are computed for CO2, CH4, and their mixtures in M-MOF-74 with all 10 metal ions. The results are compared to experimental data, and to previous simulation results using nonpolarizable force fields derived from quantum mechanics. To the best of our knowledge, the developed polarizable force field is the only one so far trying to cover such a large set of possible metal ions. For the majority of metal ions, our simulations are in good agreement with experiments, demonstrating the effectiveness of our polarizable potential and the transferability of the adopted approach.

  8. Bounds on complex polarizabilities and a new perspective on scattering by a lossy inclusion

    Science.gov (United States)

    Milton, Graeme W.

    2017-09-01

    Here, we obtain explicit formulas for bounds on the complex electrical polarizability at a given frequency of an inclusion with known volume that follow directly from the quasistatic bounds of Bergman and Milton on the effective complex dielectric constant of a two-phase medium. We also describe how analogous bounds on the orientationally averaged bulk and shear polarizabilities at a given frequency can be obtained from bounds on the effective complex bulk and shear moduli of a two-phase medium obtained by Milton, Gibiansky, and Berryman, using the quasistatic variational principles of Cherkaev and Gibiansky. We also show how the polarizability problem and the acoustic scattering problem can both be reformulated in an abstract setting as "Y problems." In the acoustic scattering context, to avoid explicit introduction of the Sommerfeld radiation condition, we introduce auxiliary fields at infinity and an appropriate "constitutive law" there, which forces the Sommerfeld radiation condition to hold. As a consequence, we obtain minimization variational principles for acoustic scattering that can be used to obtain bounds on the complex backwards scattering amplitude. Some explicit elementary bounds are given.

  9. Ab initio parametrization of bond-polarizability model for Raman spectroscopy of complex Si materials

    Science.gov (United States)

    Strubbe, David A.; Grossman, Jeffrey C.

    Classical inter-atomic potentials can be successful at predicting the vibrations of materials at system sizes intractable by quantum methods. However, to predict Raman spectra, electrons must be re-introduced, for example via a bond-polarizability model which attributes the polarizability to cylindrically symmetrical inter-atomic bonds. Parameters in assumed functional forms are fit to experimental spectra, and then a Raman intensity can be computed for each mode. In the case of amorphous silicon, the existing models do not show satisfactory agreement with experimental spectra. To generate a more accurate and transferable bond-polarizability model, we have instead begun with ab initio calculated Raman tensors for a set of a-Si:H structures [DA Strubbe et al., arXiv:1511.01139]. This atomistic data set al.lows us to obtain parameters and functional forms for a general model, without confounding errors from the potentials. This Raman model can be used to study large structural models with relevance for photovoltaics, such as medium- and long-range order in a-Si:H, nanocrystalline Si, amorphous/crystalline interfaces, or a-Si:H nanowires, at sizes that would be inaccessible for ab initio calculations. We analyze the applicability of this approach to other materials systems.

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

    Science.gov (United States)

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

    2015-05-28

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

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

    Energy Technology Data Exchange (ETDEWEB)

    Budkov, Yu. A., E-mail: urabudkov@rambler.ru [G. A. Krestov Institute of Solution Chemistry of the Russian Academy of Sciences, Laboratory of NMR Spectroscopy and Numerical Investigations of Liquids, Ivanovo (Russian Federation); Department of Applied Mathematics, National Research University Higher School of Economics, Moscow (Russian Federation); Kolesnikov, A. L. [Institut für Nichtklassische Chemie e.V., Universitat Leipzig, Leipzig (Germany); Kiselev, M. G. [G. A. Krestov Institute of Solution Chemistry of the Russian Academy of Sciences, Laboratory of NMR Spectroscopy and Numerical Investigations of Liquids, Ivanovo (Russian Federation)

    2015-11-28

    We study the conformational behavior of polarizable polymer chain under an external homogeneous electric field within the Flory type self-consistent field theory. We consider the influence of electric field on the polymer coil as well as on the polymer globule. We show that when the polymer chain conformation is a coil, application of external electric field leads to its additional swelling. However, when the polymer conformation is a globule, a sufficiently strong field can induce a globule-coil transition. We show that such “field-induced” globule-coil transition at the sufficiently small monomer polarizabilities goes quite smoothly. On the contrary, when the monomer polarizability exceeds a certain threshold value, the globule-coil transition occurs as a dramatic expansion in the regime of first-order phase transition. The developed theoretical model can be applied to predicting polymer globule density change under external electric field in order to provide more efficient processes of polymer functionalization, such as sorption, dyeing, and chemical modification.

  12. Critically evaluated theoretical energies, lifetimes, static and dynamic polarizabilities, and magic wavelengths in cesium

    Science.gov (United States)

    Safronova, Marianna; Safronova, U. I.; Clark, Charles W.

    2016-05-01

    Systematic study of Cs atomic properties is carried out using a high-precision relativistic all-order method. Excitation energies of the ns , np , nd , and nf (n electric-dipole transitions. Electric-dipole (6 s - np , n = 6-26) and electric-quadrupole (6 s - ndj , n = 5-26) matrix elements are calculated to obtain the ground state E1 and E2 static polarizabilities. Scalar polarizabilities of the ns , np ,and nd states, and tensor polarizabilities of the np3 / 2 and ndj excited states of Cs are evaluated. These calculations provide recommended values critically evaluated for their accuracy for a number of Cs atomic properties useful for a variety of applications. Using first-principles calculations, we identify magic wavelengths λ for the 6 s - 7p1 / 2 and 6 s - 7p3 / 2 transitions in Cs. The ns and npj atomic levels have the same ac Stark shifts at the corresponding magic wavelength, which facilitates state-insensitive optical cooling and trapping.

  13. Measurements of the Proton Spin Polarizabilities with Double-Polarized Compton Scattering

    CERN Document Server

    Martel, P P; Aguar-Bartolome, P; Ahrens, J; Akondi, C S; Annand, J R M; Arends, H J; Barnes, W; Beck, R; Bernstein, A; Borisov, N; Braghieri, A; Briscoe, W J; Cherepnya, S; Collicott, C; Costanza, S; Denig, A; Dieterle, M; Downie, E J; Fil'kov, L V; Garni, S; Glazier, D I; Gradl, W; Gurevich, G; Barrientos, P Hall; Hamilton, D; Hornidge, D; Howdle, D; Huber, G M; Jude, T C; Kaeser, A; Kashevarov, V L; Keshelashvili, I; Kondratiev, R; Korolija, M; Krusche, B; Lazarev, A; Lisin, V; Livingston, K; MacGregor, I J D; Mancell, J; Manley, D M; Meyer, W; Middleton, D G; Mushkarenkov, A; Nefkens, B M K; Neganov, A; Nikolaev, A; Oberle, M; Spina, H Ortega; Ostrick, M; Ott, P; Otte, P B; Oussena, B; Pedroni, P; Polonski, A; Polyansky, V; Prakhov, S; Rajabi, A; Reicherz, G; Rostomyan, T; Sarty, A; Schrauf, S; Schumann, S; Sikora, M H; Starostin, A; Steffen, O; Strakovsky, I I; Strub, T; Supek, I; Thiel, M; Tiator, L; Thomas, A; Unverzagt, M; Usov, Y; Watts, D P; Witthauer, L; Werthmüller, D; Wolfes, M

    2014-01-01

    The spin polarizabilities of the nucleon describe how the spin of the nucleon responds to an incident polarized photon. The most model-independent way to measure the nucleon spin polarizabilities is through polarized Compton scattering. Double-polarized Compton scattering asymmetries on the proton were measured in the $\\Delta(1232)$ region using circularly polarized incident photons and a transversely polarized proton target at the Mainz Microtron. Fits to asymmetry data were performed using a dispersion model calculation and a baryon chiral perturbation theory calculation, and a separation of all four proton spin polarizabilities in the multipole basis was achieved. The analysis based on a dispersion model calculation yields $\\gamma_{E1E1} = -3.5 \\pm 1.2$, $\\gamma_{M1M1}= 3.16 \\pm 0.85$, $\\gamma_{E1M2} = -0.7 \\pm 1.2$, and $\\gamma_{M1E2} = 1.99 \\pm 0.29$, in units of $10^{-4}$ fm$^4$.

  14. Nonlinear Optical Properties of Azo Dye Monolayers : The Effect of Tilt Angle on the Local Field

    NARCIS (Netherlands)

    Cnossen, Gerard; Drabe, Karel E.; Wiersma, Douwe A.; Schoondorp, Monique A.; Schouten, Arend Jan; Hulshof, Johannes; Feringa, Ben L.

    1993-01-01

    We report on the second-order nonlinear optical susceptibility chi(2)(2omega,omega,omega) of dye-doped Langmuir-Blodgett monolayers. Chi(2) is found to exhibit a nonlinear dependence on surface density, which is attributed to microscopic local-fields. In order to calculate the microscopic local-fiel

  15. Proper alignment of the microscope.

    Science.gov (United States)

    Rottenfusser, Rudi

    2013-01-01

    The light microscope is merely the first element of an imaging system in a research facility. Such a system may include high-speed and/or high-resolution image acquisition capabilities, confocal technologies, and super-resolution methods of various types. Yet more than ever, the proverb "garbage in-garbage out" remains a fact. Image manipulations may be used to conceal a suboptimal microscope setup, but an artifact-free image can only be obtained when the microscope is optimally aligned, both mechanically and optically. Something else is often overlooked in the quest to get the best image out of the microscope: Proper sample preparation! The microscope optics can only do its job when its design criteria are matched to the specimen or vice versa. The specimen itself, the mounting medium, the cover slip, and the type of immersion medium (if applicable) are all part of the total optical makeup. To get the best results out of a microscope, understanding the functions of all of its variable components is important. Only then one knows how to optimize these components for the intended application. Different approaches might be chosen to discuss all of the microscope's components. We decided to follow the light path which starts with the light source and ends at the camera or the eyepieces. To add more transparency to this sequence, the section up to the microscope stage was called the "Illuminating Section", to be followed by the "Imaging Section" which starts with the microscope objective. After understanding the various components, we can start "working with the microscope." To get the best resolution and contrast from the microscope, the practice of "Koehler Illumination" should be understood and followed by every serious microscopist. Step-by-step instructions as well as illustrations of the beam path in an upright and inverted microscope are included in this chapter. A few practical considerations are listed in Section 3. Copyright © 2013 Elsevier Inc. All rights

  16. Transmission electron microscope CCD camera

    Science.gov (United States)

    Downing, Kenneth H.

    1999-01-01

    In order to improve the performance of a CCD camera on a high voltage electron microscope, an electron decelerator is inserted between the microscope column and the CCD. This arrangement optimizes the interaction of the electron beam with the scintillator of the CCD camera while retaining optimization of the microscope optics and of the interaction of the beam with the specimen. Changing the electron beam energy between the specimen and camera allows both to be optimized.

  17. Intracellular water diffusion probed by femtosecond nonlinear CARS microscopy

    NARCIS (Netherlands)

    Potma, E.O; de Boeij, W.P.; Wiersma, D. A.; Elsaesser, T; Mukamel, S; Murnane, MM; Scherer, NF

    2001-01-01

    We report on a nonlinear coherent anti-Stokes Raman microscope system based on a high repetition rate femtosecond cavity-dumped visible optical parametric oscillator. This microscope enables real-time mapping of water concentration gradients in single living cells at high spatial resolution.

  18. Nonlinear channelizer

    Science.gov (United States)

    In, Visarath; Longhini, Patrick; Kho, Andy; Neff, Joseph D.; Leung, Daniel; Liu, Norman; Meadows, Brian K.; Gordon, Frank; Bulsara, Adi R.; Palacios, Antonio

    2012-12-01

    The nonlinear channelizer is an integrated circuit made up of large parallel arrays of analog nonlinear oscillators, which, collectively, serve as a broad-spectrum analyzer with the ability to receive complex signals containing multiple frequencies and instantaneously lock-on or respond to a received signal in a few oscillation cycles. The concept is based on the generation of internal oscillations in coupled nonlinear systems that do not normally oscillate in the absence of coupling. In particular, the system consists of unidirectionally coupled bistable nonlinear elements, where the frequency and other dynamical characteristics of the emergent oscillations depend on the system's internal parameters and the received signal. These properties and characteristics are being employed to develop a system capable of locking onto any arbitrary input radio frequency signal. The system is efficient by eliminating the need for high-speed, high-accuracy analog-to-digital converters, and compact by making use of nonlinear coupled systems to act as a channelizer (frequency binning and channeling), a low noise amplifier, and a frequency down-converter in a single step which, in turn, will reduce the size, weight, power, and cost of the entire communication system. This paper covers the theory, numerical simulations, and some engineering details that validate the concept at the frequency band of 1-4 GHz.

  19. Scanning Electron Microscope Analysis System

    Data.gov (United States)

    Federal Laboratory Consortium — This facility provides the capability to examine surfaces microscopically with high resolution (5 nanometers), perform micro chemical analyses of these surfaces, and...

  20. Photon scanning tunneling microscope in combination with a force microscope

    NARCIS (Netherlands)

    Moers, M.H.P.; Moers, M.H.P.; Tack, R.G.; van Hulst, N.F.; Bölger, B.; Bölger, B.

    1994-01-01

    The simultaneous operation of a photon scanning tunneling microscope with an atomic force microscope is presented. The use of standard atomic force silicon nitride cantilevers as near-field optical probes offers the possibility to combine the two methods. Vertical forces and torsion are detected

  1. Athena microscopic Imager investigation

    Science.gov (United States)

    Herkenhoff, K. E.; Squyres, S. W.; Bell, J.F.; Maki, J.N.; Arneson, H.M.; Bertelsen, P.; Brown, D.I.; Collins, S.A.; Dingizian, A.; Elliott, S.T.; Goetz, W.; Hagerott, E.C.; Hayes, A.G.; Johnson, M.J.; Kirk, R.L.; McLennan, S.; Morris, R.V.; Scherr, L.M.; Schwochert, M.A.; Shiraishi, L.R.; Smith, G.H.; Soderblom, L.A.; Sohl-Dickstein, J. N.; Wadsworth, M.V.

    2003-01-01

    The Athena science payload on the Mars Exploration Rovers (MER) includes the Microscopic Imager (MI). The MI is a fixed-focus camera mounted on the end of an extendable instrument arm, the Instrument Deployment Device (IDD). The MI was designed to acquire images at a spatial resolution of 30 microns/pixel over a broad spectral range (400-700 nm). The MI uses the same electronics design as the other MER cameras but has optics that yield a field of view of 31 ?? 31 mm across a 1024 ?? 1024 pixel CCD image. The MI acquires images using only solar or skylight illumination of the target surface. A contact sensor is used to place the MI slightly closer to the target surface than its best focus distance (about 66 mm), allowing concave surfaces to be imaged in good focus. Coarse focusing (???2 mm precision) is achieved by moving the IDD away from a rock target after the contact sensor has been activated. The MI optics are protected from the Martian environment by a retractable dust cover. The dust cover includes a Kapton window that is tinted orange to restrict the spectral bandpass to 500-700 nm, allowing color information to be obtained by taking images with the dust cover open and closed. MI data will be used to place other MER instrument data in context and to aid in petrologic and geologic interpretations of rocks and soils on Mars. Copyright 2003 by the American Geophysical Union.

  2. Nonlinear dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Turchetti, G. (Bologna Univ. (Italy). Dipt. di Fisica)

    1989-01-01

    Research in nonlinear dynamics is rapidly expanding and its range of applications is extending beyond the traditional areas of science where it was first developed. Indeed while linear analysis and modelling, which has been very successful in mathematical physics and engineering, has become a mature science, many elementary phenomena of intrinsic nonlinear nature were recently experimentally detected and investigated, suggesting new theoretical work. Complex systems, as turbulent fluids, were known to be governed by intrinsically nonlinear laws since a long time ago, but received purely phenomenological descriptions. The pioneering works of Boltzmann and Poincare, probably because of their intrinsic difficulty, did not have a revolutionary impact at their time; it is only very recently that their message is reaching a significant number of mathematicians and physicists. Certainly the development of computers and computer graphics played an important role in developing geometric intuition of complex phenomena through simple numerical experiments, while a new mathematical framework to understand them was being developed.

  3. The World Under a Microscope

    Institute of Scientific and Technical Information of China (English)

    2009-01-01

    Olympus sponsors the first national confocal microscopic-image competition The Olympus Cup National Confocal Microscopic-image Competition, the first of its kind in China,lifted its curtain in Beijing on November 1. Olympus (China) Co. Ltd. is the competition’s sole spon-

  4. Midfield microscope: exploring the extraordinary

    NARCIS (Netherlands)

    Docter, M.W.

    2008-01-01

    In this thesis the development of the midfield microscope is presented. This is a microscope in which the extraordinary transmission (EOT) through sub-wavelength hole-arrays is applied. Before trying to combine microscopy and EOT, we look at them separately. In chapter 1 an overview is given of the

  5. Beyond Clausius-Mossotti - Wave propagation on a polarizable point lattice and the discrete dipole approximation. [electromagnetic scattering and absorption by interstellar grains

    Science.gov (United States)

    Draine, B. T.; Goodman, Jeremy

    1993-01-01

    We derive the dispersion relation for electromagnetic waves propagating on a lattice of polarizable points. From this dispersion relation we obtain a prescription for choosing dipole polarizabilities so that an infinite lattice with finite lattice spacing will mimic a continuum with dielectric constant. The discrete dipole approximation is used to calculate scattering and absorption by a finite target by replacing the target with an array of point dipoles. We compare different prescriptions for determining the dipole polarizabilities. We show that the most accurate results are obtained when the lattice dispersion relation is used to set the polarizabilities.

  6. Nonlinear Systems.

    Science.gov (United States)

    Seider, Warren D.; Ungar, Lyle H.

    1987-01-01

    Describes a course in nonlinear mathematics courses offered at the University of Pennsylvania which provides an opportunity for students to examine the complex solution spaces that chemical engineers encounter. Topics include modeling many chemical processes, especially those involving reaction and diffusion, auto catalytic reactions, phase…

  7. Modification Of Normal Microscope To Magneto-Optical Microscope

    Directory of Open Access Journals (Sweden)

    Nurazlin Ahmad

    2015-04-01

    Full Text Available Abstract The present work reports on the modification of polarizing microscope to a magnetic domain imaging microscope based on Faraday Effect. Sample used in this research is a ferromagnetic garnet BiTmNa3FeGa5O12. The halogen lamp in the microscope is replaced by helium-neon HeNe laser as a light source. To reduce the laser spatial coherent effect thin transparent plastics placed in the laser path. The plastics are rotated at certain velocity. Other factors to be considered are the plastic rotation velocity the laser intensity and the laser alignment. Typical magnetic domain pattern is obtained with the new system.

  8. High RF Magnetic Field Near-Field Microwave Microscope

    Science.gov (United States)

    Tai, Tamin; Mircea, Dragos I.; Anlage, Steven M.

    2010-03-01

    Near-field microwave microscopes have been developed to quantitatively image RF and microwave properties of a variety of materials on deep sub-wavelength scales [1]. Microscopes that develop high-RF magnetic fields on short length scales are useful for examining the fundamental electrodynamic properties of superconductors [2]. We are creating a new class of near-field microwave microscopes that develop RF fields on the scale of 1 Tesla on sub-micron length scales. These microscopes will be employed to investigate defects that limit the RF properties of bulk Nb materials used in accelerator cavities, and the nonlinear Meissner effect in novel superconductors. Work funded by the US Department of Energy. [1] S. M. Anlage, V. V. Talanov, A. R. Schwartz, ``Principles of Near-Field Microwave Microscopy,'' in Scanning Probe Microscopy: Electrical and Electromechanical Phenomena at the Nanoscale, Volume 1, edited by S. V. Kalinin and A. Gruverman (Springer-Verlag, New York, 2007), pp. 215-253. [2] D. I. Mircea, H. Xu, S. M. Anlage, ``Phase-sensitive Harmonic Measurements of Microwave Nonlinearities in Cuprate Thin Films,'' Phys. Rev. B 80, 144505 (2009).

  9. Generalized Mass Action Law and Thermodynamics of Nonlinear Markov Processes

    CERN Document Server

    Gorban, A N

    2015-01-01

    The nonlinear Markov processes are the measure-valued dynamical systems which preserve positivity. They can be represented as the law of large numbers limits of general Markov models of interacting particles. In physics, the kinetic equations allow Lyapunov functionals (entropy, free energy, etc.). This may be considered as a sort of inheritance of the Lyapunov functionals from the microscopic master equations. We study nonlinear Markov processes that inherit thermodynamic properties from the microscopic linear Markov processes. We develop the thermodynamics of nonlinear Markov processes and analyze the asymptotic assumption, which are sufficient for this inheritance.

  10. 21 CFR 884.6190 - Assisted reproductive microscopes and microscope accessories.

    Science.gov (United States)

    2010-04-01

    ... 21 Food and Drugs 8 2010-04-01 2010-04-01 false Assisted reproductive microscopes and microscope... Devices § 884.6190 Assisted reproductive microscopes and microscope accessories. (a) Identification. Assisted reproduction microscopes and microscope accessories (excluding microscope stage warmers, which are...

  11. Density Functional Studies of the Dipole Polarizabilities of Substituted Stilbene, Azoarene and Related Push-Pull Molecules

    Directory of Open Access Journals (Sweden)

    Humberto J. Soscún Machado

    2004-09-01

    Full Text Available We report high quality B3LYP Ab Initio studies of the electric dipole polarizability of three related series of molecules: para-XC6H4Y, XC6H4CH=CHC6H4Y and XC6H4N=NC6H4Y, where X and Y represent H together with the six various activating through deactivating groups NH2, OH, OCH3, CHO, CN and NO2. Molecules for which X is activating and Y deactivating all show an enhancement to the mean polarizability compared to the unsubstituted molecule, in accord with the order given above. A number of representative Ab Initio calculations at different levels of theory are discussed for azoarene; all subsequent Ab Initio polarizability calculations were done at the B3LYP/6-311G(2d,1p//B3LYP/6-311++G(2d,1p level of theory. We also consider semi-empirical polarizability and molecular volume calculations at the AM1 level of theory together with QSAR-quality empirical polarizability calculations using Miller’s scheme. Least-squares correlations between the various sets of results show that these less costly procedures are reliable predictors of for the first series of molecules, but less reliable for the larger molecules.

  12. A refined polarizable water model for the coarse-grained MARTINI force field with long-range electrostatic interactions

    Science.gov (United States)

    Michalowsky, Julian; Schäfer, Lars V.; Holm, Christian; Smiatek, Jens

    2017-02-01

    We present a refined version of the polarizable Martini water model - coined refPOL - designed specifically for the use with long-range electrostatics. The refPOL model improves the agreement with the experimentally measured dielectric constant and the mass density of water at room temperature compared to the original polarizable Martini water force field when particle mesh Ewald electrostatics are employed. Our study reveals that the model remains applicable with various commonly used settings for the non-bonded interactions, including reaction field electrostatics. The oil/water partitioning behavior of uncharged Martini bead types is thoroughly investigated: Lennard-Jones interactions between the refPOL model and the remaining Martini beads are adjusted to reproduce the hydration free energies obtained with the original polarizable water model, while free energies of solvation in apolar media remain unchanged. The cross-interactions with charged bead types are parameterized to agree with the experimentally observed area per lipid of a fully solvated dipalmitoylphosphatidylcholine bilayer. We additionally verify the model by analyzing the potentials of mean force between different sample pairs in refPOL water and comparing the results to reference data obtained using the original polarizable Martini water model as well as fully atomistic simulations. Based on the results, we suggest to replace the original polarizable Martini water model with the new refPOL model for future applications.

  13. Relativistic many-body calculation of energies, lifetimes, polarizabilities, blackbody radiative shift, and hyperfine constants in Lu2 +

    Science.gov (United States)

    Safronova, U. I.; Safronova, M. S.; Johnson, W. R.

    2016-09-01

    Energy levels of 30 low-lying states of Lu2 + and allowed electric-dipole matrix elements between these states are evaluated using a relativistic all-order method in which all single, double, and partial triple excitations of Dirac-Fock wave functions are included to all orders of perturbation theory. Matrix elements are critically evaluated for their accuracy and recommended values of the matrix elements are given together with uncertainty estimates. Line strengths, transition rates, and lifetimes of the metastable 5 d3 /2 and 5 d5 /2 states are calculated. Recommended values are given for static polarizabilities of the 6 s , 5 d , and 6 p states and tensor polarizabilities of the 5 d and 6 p3 /2 states. Uncertainties of the polarizability values are estimated in all cases. The blackbody radiation shift of the 6 s1 /2-5 d5 /2 transition frequency of the Lu2 + ion is calculated with the aid of the recommended scalar polarizabilities of the 6 s1 /2 and 5 d5 /2 states. Finally, A and B hyperfine constants are determined for states of 2+175Lu with n ≤9 . This work provides recommended values of transition matrix elements, polarizabilities, and hyperfine constants of Lu2 +, critically evaluated for accuracy, for benchmark tests of high-precision theoretical methodology and planning of future experiments.

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

    Science.gov (United States)

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

    2016-07-01

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

  15. Nonlinear electrophoresis in the presence of dielectric decrement

    Science.gov (United States)

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

    2016-08-01

    The nonlinear phenomena that occur in the electric double layer (EDL) that forms at charged surfaces strongly influence electrokinetic effects, including electro-osmosis and electrophoresis. In particular, saturation effects due to either dielectric decrement or ion crowding effects are of paramount importance. Dielectric decrement significantly influences the ionic concentration in the EDL at high ζ potential, leading to the formation of a condensed layer near the particle's surface. In this article, we present a model incorporating both steric effects due to the finite size of ions and dielectric decrement to describe the physics in the electric double layer. The model remains valid in both weakly and strongly nonlinear regimes, as long as the electric double layer remains in quasiequilibrium. We apply this model to the study of two archetypal problems in electrokinetics, namely the electrophoresis of particles with fixed surface charges and the electrophoresis of ideally polarizable particles.

  16. The head-mounted microscope.

    Science.gov (United States)

    Chen, Ting; Dailey, Seth H; Naze, Sawyer A; Jiang, Jack J

    2012-04-01

    Microsurgical equipment has greatly advanced since the inception of the microscope into the operating room. These advancements have allowed for superior surgical precision and better post-operative results. This study focuses on the use of the Leica HM500 head-mounted microscope for the operating phonosurgeon. The head-mounted microscope has an optical zoom from 2× to 9× and provides a working distance from 300 mm to 700 mm. The headpiece, with its articulated eyepieces, adjusts easily to head shape and circumference, and offers a focus function, which is either automatic or manually controlled. We performed five microlaryngoscopic operations utilizing the head-mounted microscope with successful results. By creating a more ergonomically favorable operating posture, a surgeon may be able to obtain greater precision and success in phonomicrosurgery. Phonomicrosurgery requires the precise manipulation of long-handled cantilevered instruments through the narrow bore of a laryngoscope. The head-mounted microscope shortens the working distance compared with a stand microscope, thereby increasing arm stability, which may improve surgical precision. Also, the head-mounted design permits flexibility in head position, enabling operator comfort, and delaying musculoskeletal fatigue. A head-mounted microscope decreases the working distance and provides better ergonomics in laryngoscopic microsurgery. These advances provide the potential to promote precision in phonomicrosurgery. Copyright © 2011 The American Laryngological, Rhinological, and Otological Society, Inc.

  17. Quantum corrections to the polarizability and dephasing in isolated disordered metals

    Science.gov (United States)

    Treiber, M.; Ostrovsky, P. M.; Yevtushenko, O. M.; von Delft, J.; Lerner, I. V.

    2013-07-01

    We study the quantum corrections to the polarizability of isolated metallic mesoscopic systems using the loop expansion in diffusive propagators. We show that the difference between connected (grand-canonical ensemble) and isolated (canonical ensemble) systems appears only in subleading terms of the expansion, and can be neglected if the frequency of the external field, ω, is of the order of (or even slightly smaller than) the mean level spacing, Δ. If ω≪Δ, the two-loop correction becomes important. We calculate it by systematically evaluating the ballistic parts (the Hikami boxes) of the corresponding diagrams and exploiting electroneutrality. Our theory allows one to take into account a finite dephasing rate, γ, generated by electron interactions, and it is complementary to the nonperturbative results obtained from a combination of random matrix theory (RMT) and the σ-model, valid at γ→0. Remarkably, we find that the two-loop result for isolated systems with moderately weak dephasing, γ˜Δ, is similar to the result of the RMT+σ-model even in the limit ω→0. For smaller γ, we discuss the possibility to interpolate between the perturbative and the nonperturbative results. We compare our results for the temperature dependence of the polarizability of isolated rings to the experimental data of Deblock [Phys. Rev. Lett.PRLTAO0031-900710.1103/PhysRevLett.84.5379 84, 5379 (2000); Phys. Rev. BPRBMDO1098-012110.1103/PhysRevB.65.075301 65, 075301 (2002)], and we argue that the elusive 0D regime of dephasing might have manifested itself in the observed magneto-oscillations. Besides, we thoroughly discuss possible future measurements of the polarizability, which could aim to reveal the existence of 0D dephasing and the role of the Pauli blocking at small temperatures.

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

    Science.gov (United States)

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

    2013-01-01

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

  19. Study of linear and nonlinear optical properties of dendrimers using density matrix renormalization group method

    Science.gov (United States)

    Mukhopadhyay, S.; Ramasesha, S.

    2009-08-01

    We have used the density matrix renormalization group (DMRG) method to study the linear and nonlinear optical responses of first generation nitrogen based dendrimers with donor acceptor groups. We have employed Pariser-Parr-Pople Hamiltonian to model the interacting π electrons in these systems. Within the DMRG method we have used an innovative scheme to target excited states with large transition dipole to the ground state. This method reproduces exact optical gaps and polarization in systems where exact diagonalization of the Hamiltonian is possible. We have used a correction vector method which tacitly takes into account the contribution of all excited states, to obtain the ground state polarizibility, first hyperpolarizibility, and two photon absorption cross sections. We find that the lowest optical excitations as well as the lowest excited triplet states are localized. It is interesting to note that the first hyperpolarizibility saturates more rapidly with system size compared to linear polarizibility unlike that of linear polyenes.

  20. Study of linear and nonlinear optical properties of dendrimers using density matrix renormalization group method.

    Science.gov (United States)

    Mukhopadhyay, S; Ramasesha, S

    2009-08-21

    We have used the density matrix renormalization group (DMRG) method to study the linear and nonlinear optical responses of first generation nitrogen based dendrimers with donor acceptor groups. We have employed Pariser-Parr-Pople Hamiltonian to model the interacting pi electrons in these systems. Within the DMRG method we have used an innovative scheme to target excited states with large transition dipole to the ground state. This method reproduces exact optical gaps and polarization in systems where exact diagonalization of the Hamiltonian is possible. We have used a correction vector method which tacitly takes into account the contribution of all excited states, to obtain the ground state polarizibility, first hyperpolarizibility, and two photon absorption cross sections. We find that the lowest optical excitations as well as the lowest excited triplet states are localized. It is interesting to note that the first hyperpolarizibility saturates more rapidly with system size compared to linear polarizibility unlike that of linear polyenes.

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

    DEFF Research Database (Denmark)

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

    2014-01-01

    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 specifically motivated by a twofold aim: (i) computation of core excitations in realistic surroundings and (ii) examination of the effect of the differential response of the environment upon excitation solely related to the CC multipliers (herein denoted the J matrix) in computations of excitation energies...

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

    CERN Document Server

    Cammi, Roberto

    2013-01-01

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

  3. Applications of the polarizability model to various displacive-type ferroelectric systems

    Science.gov (United States)

    Bussmann-Holder, A.; Bilz, H.; Benedek, G.

    1989-05-01

    We apply the theory of ferroelectricity in the framework of the polarizability model, which has been presented in a previous paper, to various classes of displacive-type ferroelectrics. We show that the experimental data of temperature-dependent quantities like soft-mode frequencies and dielectric constants can be well reproduced using a very limited set of parameters. We present results for ABO3 perovskites, IV-VI compounds, SbSI, K2SeO4, hydrogen-bonded ferroelectrics, antiferroelectric compounds, and their mixed isostructural ferroelectrics.

  4. Constitutive restrictions for deformable simple media that are heat conducting and electrically polarizable

    Science.gov (United States)

    Montanaro, Adriano

    2017-07-01

    We present the constitutive restrictions for a deformable simple medium that is heat conducting, electrically polarizable and interacting with the electric field, either of elastic type or with a fading memory. The used theory is an extension of the well known Green-Naghdi thermo-mechanical theories of continua, mainly devoted to thermoelastic bodies or rigid conductors. Hence the theory that is used here is based on an entropy balance law rather than an entropy imbalance, uses the notion of thermal displacement, and predicts heat propagation by thermal waves at finite speed.

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

    Science.gov (United States)

    Thaunay, Florian; Ohanessian, Gilles; Clavaguéra, Carine

    2017-03-01

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

  6. The description for the spin polarizabilities of hadrons based on the covariant Lagrangian

    CERN Document Server

    Belousova, S A

    2000-01-01

    On the basis of the correspondence principle between the relativistic moving medium electrodynamics and relativistic quantum field theory the covariant Lagrangian of the electromagnetic field interaction with the polarized spin particles have been obtained. This Lagrangian satisfies the main relativistic quantum field theory requirements and contains four independent covariant spin structures, which have particular physical meaning. It is shown that the spin polarizabilities give the contribution to the amplitude for Compton scattering on the spin-1/2 hadron in the ${\\cal O}(\\omega^3)$.

  7. Higher order multipolar polarizabilities of carbon tetrafluoride from isotropic and anisotropic light scattering experiments

    Science.gov (United States)

    El-Kader, M. S. A.; Bancewicz, T.; Maroulis, G.

    2010-12-01

    The higher order dipole-quadrupole and dipole-octopole polarizabilities of carbon tetrafluoride has been determined from isotropic and anisotropic collision-induced light scattering (CILS) experiments of CF 4 and from anisotropic light scattering of its mixture with argon gas. The CILS spectra are analyzed by using the new updated and different intermolecular potentials. Our final estimates for these properties are ∣ A∣ = (1.051 ± 0.073) Å 4 and ∣ E∣ = (1.235 ± 0.282) Å 5 which are in excellent agreement with the ab initio theoretical values.

  8. Dipole-octopole polarizability of sulfur hexafluoride from isotropic and anisotropic light scattering experiments

    Science.gov (United States)

    El-Kader, M. S. A.; Bancewicz, T.

    2013-05-01

    The higher order dipole-octopole polarizability E of sulfur hexafluoride has been determined from isotropic and anisotropic collision-induced light scattering (CILS) experiments of pure SF6 gas and from anisotropic light scattering of its mixture with inert gases. The CILS spectra are analyzed by using the new updated and different intermolecular potentials. Our final estimates for this property is |E| = 96.405 ± 12.045 a.u. which is in excellent agreement with the ab initio theoretical value.

  9. Ionization potentials and polarizabilities of superheavy elements from Db to Cn ($Z$=105 to 112)

    CERN Document Server

    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.

  10. Analytical First and Second Derivatives for a Fully Polarizable QM/Classical Hamiltonian.

    Science.gov (United States)

    Lipparini, Filippo; Cappelli, Chiara; Scalmani, Giovanni; De Mitri, Nicola; Barone, Vincenzo

    2012-11-13

    In this work, we present the derivation and implementation of analytical first and second derivatives for a fully polarizable QM/MM/PCM energy functional. First derivatives with respect to both QM- and MM-described nuclear coordinates and electric perturbations are derived and implemented, and some preliminary application is shown. Analytical second derivatives with respect to nuclear and electric perturbations are then derived, and some numerical test is presented both for a solvated system and for a cromophore embedded in a biological matrix.

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

    Science.gov (United States)

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

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

  12. Electric dipole polarizabilities of Rydberg states of alkali-metal atoms

    Science.gov (United States)

    Yerokhin, V. A.; Buhmann, S. Y.; Fritzsche, S.; Surzhykov, A.

    2016-09-01

    Calculations of the static electric-dipole scalar and tensor polarizabilities are presented for two alkali-metal atoms, Rb and Cs, for the n S , n P½,3 /2 , and n D3 /2 ,5 /2 states with large principal quantum numbers up to n =50 . The calculations are performed within an effective one-electron approximation, based on the Dirac-Fock Hamiltonian with a semiempirical core-polarization potential. The obtained results are compared with those from a simpler semiempirical approach and with available experimental data.

  13. Polarizable Embedding Based on Multiconfigurational Methods: Current Developments and the Road Ahead

    DEFF Research Database (Denmark)

    Hedegård, Erik D.; Jensen, H. J. A.; Kongsted, J.

    2014-01-01

    This perspective gives a brief overview of recent developments within the polarizable embedding (PE) method - a multiscale approach developed over the last years. In particular, we are concerned with a recent coupling of the PE method to a multiconfiguration self-consistent field (MCSCF) code....... Current applications and target systems are outlined, and methods to incorporate dynamical correlation are discussed. With respect to dynamical correlation, the focus is on perturbative treatments as well as a range-separated multiconfigurational hybrid between MCSCF and density functional theory (MC...

  14. Ion Transfer Voltammetry Associated with Two Polarizable Interfaces Within Water and Moderately Hydrophobic Ionic Liquid Systems

    DEFF Research Database (Denmark)

    Gan, Shiyu; Zhou, Min; Zhang, Jingdong;

    2013-01-01

    An electrochemical system composed of two polarizable interfaces (the metallic electrode|water and water|ionic liquid interfaces), namely two‐polarized‐interface (TPI) technique, has been proposed to explore the ion transfer processes between water and moderately hydrophobic ionic liquids (W...... to an extremely narrow polarized potential window (ppw) caused by these moderately hydrophobic ionic components. In this article, we show that TPI technique has virtually eliminated the ppw limitation based on a controlling step of concentration polarization at the electrode|water interface. With the aid...

  15. Electric field gradient, generalized Sternheimer shieldings and electric field gradient polarizabilities by multiconfigurational SCF response

    Science.gov (United States)

    Rizzo, Antonio; Ruud, Kenneth; Helgaker, Trygve; Jaszuński, Michał

    1998-08-01

    The electric field gradient (EFG) at the nuclei, the generalized Sternheimer shielding constants and the EFG electric dipole polarizabilities are computed for eight small molecules employing multiconfigurational self-consistent field wave functions and the corresponding linear and quadratic response functions. The molecules studied are H2, N2, CO, HF, C2H2, HCl, HCN, and HNC, all of which are linear. For the hydrogen molecule, full configuration-interaction results for the properties are also reported. The dependence of the computed quantities on the basis set and the electron-correlation treatment is analyzed.

  16. Nonlinear PDEs

    OpenAIRE

    2015-01-01

    From the Back Cover: The emphasis throughout the present volume is on the practical application of theoretical mathematical models helping to unravel the underlying mechanisms involved in processes from mathematical physics and biosciences. It has been conceived as a unique collection of abstract methods dealing especially with nonlinear partial differential equations (either stationary or evolutionary) that are applied to understand concrete processes involving some important applications re...

  17. Polarizable simulations with second order interaction model (POSSIM) force field: developing parameters for protein side-chain analogues.

    Science.gov (United States)

    Li, Xinbi; Ponomarev, Sergei Y; Sa, Qina; Sigalovsky, Daniel L; Kaminski, George A

    2013-05-30

    A previously introduced polarizable simulations with second-order interaction model (POSSIM) force field has been extended to include parameters for small molecules serving as models for peptide and protein side-chains. Parameters have been fitted to permit reproducing many-body energies, gas-phase dimerization energies, and geometries and liquid-phase heats of vaporization and densities. Quantum mechanical and experimental data have been used as the target for the fitting. The POSSIM framework combines accuracy of a polarizable force field and computational efficiency of the second-order approximation of the full-scale induced point dipole polarization formalism. The resulting parameters can be used for simulations of the parameterized molecules themselves or their analogues. In addition to this, these force field parameters are currently being used in further development of the POSSIM fast polarizable force field for proteins.

  18. Parallelization of the integral equation formulation of the polarizable continuum model for higher-order response functions

    Science.gov (United States)

    Ferrighi, Lara; Frediani, Luca; Fossgaard, Eirik; Ruud, Kenneth

    2006-10-01

    We present a parallel implementation of the integral equation formalism of the polarizable continuum model for Hartree-Fock and density functional theory calculations of energies and linear, quadratic, and cubic response functions. The contributions to the free energy of the solute due to the polarizable continuum have been implemented using a master-slave approach with load balancing to ensure good scalability also on parallel machines with a slow interconnect. We demonstrate the good scaling behavior of the code through calculations of Hartree-Fock energies and linear, quadratic, and cubic response function for a modest-sized sample molecule. We also explore the behavior of the parallelization of the integral equation formulation of the polarizable continuum model code when used in conjunction with a recent scheme for the storage of two-electron integrals in the memory of the different slaves in order to achieve superlinear scaling in the parallel calculations.

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

    Science.gov (United States)

    Natarajan, Upendra; Sulatha, M. S.

    2005-03-01

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

  20. Influence of vibrations and rotations of diatomic molecules on their physical properties: I. Dipole moment and static dipole polarizability

    Science.gov (United States)

    Loukhovitski, Boris I.; Sharipov, Alexander S.; Starik, Alexander M.

    2016-06-01

    Electronic dipole moment and static polarizability functions for some diatomic molecules (H2, N2, O2, NO, OH, CO, CH, HF and HCl) that are important for combustion and atmospheric chemistry are calculated by using ab initio methods over a broad range of internuclear distances. Using the ab initio calculated data on the electric properties and potential energy functions, the effective values of dipole moment and static polarizability as well as the energy levels of these molecules in individual vibrational and rotational states until the dissociation threshold are determined. It is revealed that, for the ground electronic states of molecules under study, the excitation of molecule vibrations can affect the averaged dipole moment and static polarizability substantially, whereas the effect of excitation of the rotational states is less pronounced.

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

    CERN Document Server

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

    2010-01-01

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

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

    CERN Document Server

    Lu, Bing-Sui; Podgornik, Rudolf

    2016-01-01

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

  3. A fluorescence scanning electron microscope

    Directory of Open Access Journals (Sweden)

    Takaaki Kanemaru

    2010-01-01

    Full Text Available Fluorescence techniques are widely used in biological research to examine molecular localization, while electron microscopy can provide unique ultrastructural information. To date, correlative images from both fluorescence and electron microscopy have been obtained separately using two different instruments, i.e. a fluorescence microscope (FM and an electron microscope (EM. In the current study, a scanning electron microscope (SEM (JEOL JXA8600 M was combined with a fluorescence digital camera microscope unit and this hybrid instrument was named a fluorescence SEM (FL-SEM. In the labeling of FL-SEM samples, both Fluolid, which is an organic EL dye, and Alexa Fluor, were employed. We successfully demonstrated that the FL-SEM is a simple and practical tool for correlative fluorescence and electron microscopy.

  4. Microscopic examination of deteriorated concrete

    NARCIS (Netherlands)

    Nijland, T.G.; Larbi, J.A.

    2010-01-01

    Concrete petrography is the integrated microscopic and mesoscale (hand specimen size) investigation of hardened concrete, that can provide information on the composition of concrete, the original relationships between the concrete's various constituents, and any changes therein, whether as a result

  5. Microscopic Procedures for Plant Meiosis.

    Science.gov (United States)

    Braselton, James P.

    1997-01-01

    Describes laboratory techniques designed to familiarize students with meiosis and how microscopic preparations of meiosis are made. These techniques require the use of fresh or fixed flowers. Contains 18 references. (DDR)

  6. Microscopic Procedures for Plant Meiosis.

    Science.gov (United States)

    Braselton, James P.

    1997-01-01

    Describes laboratory techniques designed to familiarize students with meiosis and how microscopic preparations of meiosis are made. These techniques require the use of fresh or fixed flowers. Contains 18 references. (DDR)

  7. [MICROSCOPIC COLITIS: THE CLINICAL CASE].

    Science.gov (United States)

    Kulygina, Y A; Skalinskaya, M I; Ageeva, T A

    2015-01-01

    During past years incidence and prevalence of microscopic colitis (MC) have increased, that is possible caused to the improvement of knowledge of doctors about the disease. This article contain modern views on epidemiology, diagnostic and variant of microscopic colitis treatment. A typical clinical picture of MC in the form of recurrent a watery diarrhea, with the absence of pathologic changes at roentgenologic and endoscopic investigations is described with the example of a clinical case.

  8. On thermodynamic and microscopic reversibility

    Energy Technology Data Exchange (ETDEWEB)

    Crooks, Gavin E.

    2011-07-12

    The word 'reversible' has two (apparently) distinct applications in statistical thermodynamics. A thermodynamically reversible process indicates an experimental protocol for which the entropy change is zero, whereas the principle of microscopic reversibility asserts that the probability of any trajectory of a system through phase space equals that of the time reversed trajectory. However, these two terms are actually synonymous: a thermodynamically reversible process is microscopically reversible, and vice versa.

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

    Science.gov (United States)

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

    2014-10-01

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

  10. Lowest-order corrections to the RPA polarizability and GW self-energy of a semiconducting wire

    Science.gov (United States)

    de Groot, H. J.; Ummels, R. T. M.; Bobbert, P. A.; van Haeringen, W.

    1996-07-01

    We present the results of the addition of lowest-order vertex and self-consistency corrections to the RPA polarizability and the GW self-energy for a semiconducting wire. It is found that, when starting from a local density approximation zeroth-order Green function and systematically including these corrections in both the polarizability and the self-energy, the correction to the non-self-consistent RPA-GW band gap is small. Partial inclusion of these corrections leads to very different band gaps. This sheds new light on the puzzling question why non-self-consistent RPA-GW calculations of band gaps have been so very successful.

  11. Calculation of the electric field gradients, generalized Sternheimer shielding constants, and electric-field-gradient polarizabilities for ten small molecules

    Science.gov (United States)

    Bishop, David M.; Cybulski, sławomir M.

    1994-05-01

    Electric field gradients, generalized Sternheimer shielding constants, and electric-field-gradient polarizabilities are calculated for H2, N2, F2, HF, HCl, CO, HCN, HNC, H2O, and NH3. The calculations are performed at both the Hartree-Fock and second order Møller-Plesset levels of approximation using large basis sets. For most of these molecules this is the first time that the shielding constants and electric field gradient polarizabilities have been determined. Electron correlation is generally found to be a significant factor.

  12. Polarizabilities and tune-out wavelengths of the hyperfine ground states of $^{87,85}$Rb

    CERN Document Server

    Wang, Xia; Xie, Lu-You; Zhang, Deng-Hong; Dong, Chen-Zhong

    2016-01-01

    The static and dynamic polarizabilities, and the tune-out wavelengths of the ground state of Rb and the hyperfine ground states of $^{87, 85}$Rb have been calculated by using relativistic configuration interaction plus core polarization(RCICP) approach. It is found that the first primary tune-out wavelengths of the $ 5s_{1/2}, F=1, 2 $ states of $ ^{87}$Rb are 790.018187(193) nm and 790.032602(193) nm severally, where the calculated result for the $ 5s_{1/2}, F=2 $ state is in good agreement with the latest high-precision measurement 790.032388(32) nm [Phys. Rev. A 92, 052501 (2015)]. Similarly, the first primary tune-out wavelengths of the $ 5s_{1/2}, F=2, 3 $ states of $^{85}$Rb are 790.023515(218) nm and 790.029918(218) nm respectively. Furthermore, the tune-out wavelengths for the different magnetic sublevels $ M_{F}$ of each hyperfine level $F$ are also determined by considering the contributions of tensor polarizabilities.

  13. Polarizable empirical force field for acyclic polyalcohols based on the classical Drude oscillator.

    Science.gov (United States)

    He, Xibing; Lopes, Pedro E M; Mackerell, Alexander D

    2013-10-01

    A polarizable empirical force field for acyclic polyalcohols based on the classical Drude oscillator is presented. The model is optimized with an emphasis on the transferability of the developed parameters among molecules of different sizes in this series and on the condensed-phase properties validated against experimental data. The importance of the explicit treatment of electronic polarizability in empirical force fields is demonstrated in the cases of this series of molecules with vicinal hydroxyl groups that can form cooperative intra- and intermolecular hydrogen bonds. Compared to the CHARMM additive force field, improved treatment of the electrostatic interactions avoids overestimation of the gas-phase dipole moments resulting in significant improvement in the treatment of the conformational energies and leads to the correct balance of intra- and intermolecular hydrogen bonding of glycerol as evidenced by calculated heat of vaporization being in excellent agreement with experiment. Computed condensed phase data, including crystal lattice parameters and volumes and densities of aqueous solutions are in better agreement with experimental data as compared to the corresponding additive model. Such improvements are anticipated to significantly improve the treatment of polymers in general, including biological macromolecules.

  14. Dynamic polarizability of tungsten atoms reconstructed from fast electrical explosion of fine wires in vacuum

    Science.gov (United States)

    Sarkisov, G. S.; Rosenthal, S. E.; Struve, K. W.

    2016-10-01

    Nanosecond electrical explosion of fine metal wires in vacuum generates calibrated, radially expanded gas cylinders of metal atoms surrounded by a low-density fast expanding plasma corona. An integrated-phase technique, based on laser interferometry, provides the dynamic dipole polarizability of metal atoms. These data were previously unavailable for tungsten atoms. An extremely high melting temperature and significant premelt electronic emission make these measurements particularly complicated for this refractory metal. Most attempts to vaporize tungsten wire by electrical current pulse result in the disintegration of the sample into macro- and microfragments. However, application of a very fast-rising current, ˜1 kA /ns , can vaporize a thin 10-15 μm-diameter tungsten wire and generate a calibrated gas-plasma cylinder. Adding a dielectric coating to the wire leads to increased energy deposition to the wire core and a reduction of the surrounding plasma corona. Employing the integrated-phase technique on a fast-exploding coated tungsten wire, we find that the dynamic dipole polarizability of tungsten atoms at a wavelength of 532 nm equals 15 ±1.3 Å3 .

  15. Effective Actions, Radii and Electromagnetic Polarizabilities of Hadrons in QCD String Theory

    CERN Document Server

    Kruglov, S I

    2001-01-01

    A nonperturbative approach to QCD describing confinement and chiral symmetry breaking is discussed. It is based on the path integral representation of Green's function of quarks and leads to the QCD string theory. The effective actions for mesons and baryons in the external uniform static electromagnetic fields are obtained. The area law of the Wilson loop integral, the approximation of the Nambu-Goto straight-line string, and the asymmetric quark-diquark structure of nucleons are used to simplify the problem. The spin-orbit and spin-spin interactions of quarks are treated as a perturbation. Using the virial theorem we estimate the mean radii of hadrons in terms of the string tension and the Airy function zeros. On the basis of the perturbation theory in small external electromagnetic fields we derive the electromagnetic polarizabilities of nucleons. The electric and diamagnetic polarizabilities of a proton are $\\bar{\\alpha}_p= 10\\times 10^{-4} fm^3$, $\\beta_p^{dia}=-8\\times 10^{-4} fm^3$ and for a neutron we...

  16. Evaluating Parametrization Protocols for Hydration Free Energy Calculations with the AMOEBA Polarizable Force Field.

    Science.gov (United States)

    Bradshaw, Richard T; Essex, Jonathan W

    2016-08-09

    Hydration free energy (HFE) calculations are often used to assess the performance of biomolecular force fields and the quality of assigned parameters. The AMOEBA polarizable force field moves beyond traditional pairwise additive models of electrostatics and may be expected to improve upon predictions of thermodynamic quantities such as HFEs over and above fixed-point-charge models. The recent SAMPL4 challenge evaluated the AMOEBA polarizable force field in this regard but showed substantially worse results than those using the fixed-point-charge GAFF model. Starting with a set of automatically generated AMOEBA parameters for the SAMPL4 data set, we evaluate the cumulative effects of a series of incremental improvements in parametrization protocol, including both solute and solvent model changes. Ultimately, the optimized AMOEBA parameters give a set of results that are not statistically significantly different from those of GAFF in terms of signed and unsigned error metrics. This allows us to propose a number of guidelines for new molecule parameter derivation with AMOEBA, which we expect to have benefits for a range of biomolecular simulation applications such as protein-ligand binding studies.

  17. Electronic polarizability, optical basicity, and interaction parameter of La2O3 and related glasses

    Science.gov (United States)

    Honma, T.; Benino, Y.; Fujiwara, T.; Komatsu, T.; Sato, R.; Dimitrov, V.

    2002-03-01

    The electronic polarizability and optical basicity of La2O3 and related glasses have been determined from ultraviolet absorption spectra and calculations based on the Lorentz-Lorenz equation. The optical basicity for La2O3 oxide is found to be 1.07, being much larger compared with typical glass-forming oxides such as B2O3 (0.42) and SiO2 (0.48) but being similar to heavy element oxides such as TeO2 (0.93). The Yamashita and Kurosawa's interaction parameter of La2O3 is 0.03 Å-3, indicating that La2O3 is classified as a normal ionic (basic) oxide, i.e., an ionic bonding character in the La3+-O bond is proposed. Close correlations are confirmed among optical basicity, interaction parameter, and oxygen 1s binding energy in x-ray photoelectron (XPS) spectra for La2O3-P2O5 and other La2O3-containing glasses. It is found from XPS and Raman spectra that La3+ ions in La2O3-P2O5 glasses act as network modifiers, supporting an ionic bonding character in the La3+-O bond. The parameters related to electronic polarizability in La2O3 determined in the present study would be useful for the design of rare-earth containing optical functional glasses.

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

    Science.gov (United States)

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

    2016-10-12

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

  19. Dynamic polarizabilities and related properties of clock states of ytterbium atom

    CERN Document Server

    Dzuba, V A

    2009-01-01

    We carry out relativistic many-body calculations of the static and dynamic dipole polarizabilities of the ground $6s^2 ^1S_0$ and the first excited $6s6p ^3P^o_0$ states of Yb. With these polarizabilities, we compute several properties of Yb relevant to optical lattice clocks operating on the $6s^2 ^1S_0 - 6s6p ^3P^o_0$ transition. We determine (i) the first four {\\em magic} wavelengths of the laser field for which the frequency of the clock transition is insensitive to the laser intensity. While the first magic wavelength is known, we predict the second, the third and the forth magic wavelengths to be 551 nm, 465 nm, and 413 nm. (ii) We reevaluate the effect of black-body radiation on the frequency of the clock transition, the resulting clock shift at $T=300 \\mathrm{K}$ being $-1.41(17)$ Hz. (iii) We compute long-range interatomic van der Waals coefficients (in a.u.) $C_6(6s^2 ^1S_0 +6s^2 ^1S_0) = 1909(160)$, $C_6(6s^2 ^1S_0 + 6s6p ^3P_0) =2709(338) $, and $C_6(6s6p ^3P_0 + 6s6p ^3P_0) =3886(360) $. Finally,...

  20. Measurability of the tidal polarizability of neutron stars in late-inspiral gravitational-wave signals

    CERN Document Server

    Damour, Thibault; Villain, Loic

    2012-01-01

    The gravitational wave signal from a binary neutron star inspiral contains information on the nuclear equation of state. This information is contained in a combination of the tidal polarizability parameters of the two neutron stars and is clearest in the late inspiral, just before merger. We use the recently defined tidal extension of the effective one-body formalism to construct a controlled analytical description of the frequency-domain phasing of neutron star inspirals up to merger. Exploiting this analytical description we find that the tidal polarizability parameters of neutron stars can be measured by the advanced LIGO-Virgo detector network from gravitational wave signals having a reasonable signal-to-noise ratio of $\\rho=16$. This measurability result seems to hold for all the nuclear equations of state leading to a maximum mass larger than $1.97M_\\odot$. We also propose a promising new way of extracting information on the nuclear equation of state from a coherent analysis of an ensemble of gravitatio...

  1. How polarizabilities and C6 coefficients actually vary with atomic volume

    Science.gov (United States)

    Gould, Tim

    2016-08-01

    In this work, we investigate how atomic C6 coefficients and static dipole polarizabilities α scale with effective volume. We show, using confined atoms covering rows 1-5 of the periodic table, that C 6 / C6 R ≈ ( V / VR ) p Z and α / α R ≈ ( V / VR ) pZ ' (for volume V = ∫ d r /4 π 3 r 3 n ( r ) ), where C6 R , αR, and VR are the reference values and effective volume of the free atom. The scaling exponents pZ and pZ ' vary substantially as a function of element number Z = N, in contrast to the standard "rule of thumb" that pZ = 2 and pZ ' = 1 . Remarkably, we find that the polarizability and C6 exponents p' and p are related by p' ≈ p - 0.615 rather than the expected p' ≈ p/2. Results are largely independent of the form of the confining potential (harmonic, cubic, and quartic potentials are considered) and kernel approximation, justifying this analysis.

  2. How polarizabilities and $C_6$ coefficients actually vary with atomic volume

    CERN Document Server

    Gould, Tim

    2016-01-01

    In this work we investigate how atomic $C_6$ coefficients and static dipole polarizabilities $\\alpha$ scale with effective volume. We show, using confined atoms covering rows 1-5 of the periodic table, that $C_6/C_6^R\\approx (V/V^R)^{p_Z}$ and $\\alpha/\\alpha^R\\approx (V/V^R)^{p'_Z}$ (for volume $V=\\int dr \\frac{4\\pi}{3}r^3 n(r)$) where $C_6^R$, $\\alpha^R$ and $V^R$ are the reference values and effective volume of the free atom. The scaling exponents $p_Z$ and $p'_Z$ vary substantially as a function of element number $Z=N$, in contrast to the standard "rule of thumb" that $p_Z=2$ and $p'_Z=1$. Remarkably, We find that the polarizability and $C_6$ exponents $p'$ and $p$ are related by $p'\\approx p-0.615$ rather than the expected $p'\\approx p/2$. Results are largely independent of the form of the confining potential (harmonic, cubic and quartic potentials are considered) and kernel approximation, justifying this analysis.

  3. Comparative study of microscopic charge dynamics in crystalline acceptor-substituted oligothiophenes.

    Science.gov (United States)

    Schrader, Manuel; Fitzner, Roland; Hein, Moritz; Elschner, Chris; Baumeier, Björn; Leo, Karl; Riede, Moritz; Bäuerle, Peter; Andrienko, Denis

    2012-04-04

    By performing microscopic charge transport simulations for a set of crystalline dicyanovinyl-substituted oligothiophenes, we find that the internal acceptor-donor-acceptor molecular architecture combined with thermal fluctuations of dihedral angles results in large variations of local electric fields, substantial energetic disorder, and pronounced Poole-Frenkel behavior, which is unexpected for crystalline compounds. We show that the presence of static molecular dipoles causes large energetic disorder, which is mostly reduced not by compensation of dipole moments in a unit cell but by molecular polarizabilities. In addition, the presence of a well-defined π-stacking direction with strong electronic couplings and short intermolecular distances turns out to be disadvantageous for efficient charge transport since it inhibits other transport directions and is prone to charge trapping.

  4. Scanning Miniature Microscopes without Lenses

    Science.gov (United States)

    Wang, Yu

    2009-01-01

    The figure schematically depicts some alternative designs of proposed compact, lightweight optoelectronic microscopes that would contain no lenses and would generate magnified video images of specimens. Microscopes of this type were described previously in Miniature Microscope Without Lenses (NPO - 20218), NASA Tech Briefs, Vol. 22, No. 8 (August 1998), page 43 and Reflective Variants of Miniature Microscope Without Lenses (NPO 20610), NASA Tech Briefs, Vol. 26, No. 9 (September 1999), page 6a. To recapitulate: In the design and construction of a microscope of this type, the focusing optics of a conventional microscope are replaced by a combination of a microchannel filter and a charge-coupled-device (CCD) image detector. Elimination of focusing optics reduces the size and weight of the instrument and eliminates the need for the time-consuming focusing operation. The microscopes described in the cited prior articles contained two-dimensional CCDs registered with two-dimensional arrays of microchannels and, as such, were designed to produce full two-dimensional images, without need for scanning. The microscopes of the present proposal would contain one-dimensional (line image) CCDs registered with linear arrays of microchannels. In the operation of such a microscope, one would scan a specimen along a line perpendicular to the array axis (in other words, one would scan in pushbroom fashion). One could then synthesize a full two-dimensional image of the specimen from the line-image data acquired at one-pixel increments of position along the scan. In one of the proposed microscopes, a beam of unpolarized light for illuminating the specimen would enter from the side. This light would be reflected down onto the specimen by a nonpolarizing beam splitter attached to the microchannels at their lower ends. A portion of the light incident on the specimen would be reflected upward, through the beam splitter and along the microchannels, to form an image on the CCD. If the

  5. Resonant Meta-atoms with Nonlinearities on Demand

    CERN Document Server

    Filonov, Dmitry; Kozlov, Vitali; Malomed, Boris A; Ginzburg, Pavel

    2016-01-01

    Nonlinear light-matter interactions and their applications are constrained by properties of available materials. The use of metamaterials opens the way to achieve precise control over electromagnetic properties at a microscopic level, providing new tools for experimental studies of complex nonlinear phenomena in photonics. Here a doubly resonant nonlinear meta-atom is proposed, analyzed and characterized in the GHz spectral range. The underlying structure is composed of a pair of split rings, resonant at both fundamental and nonlinear frequencies. The rings share a varactor diode, which serves as a microscopic source of nonlinearity. Flexible control over the coupling and near- and far-field patterns are reported, favoring the doubly resonant structure over other realizations. Relative efficiencies of the second and third harmonics, generated by the diode, are tailored by dint of the double-ring geometry, providing a guideline for selecting one frequency against another, using the design of the auxiliary stru...

  6. NONLINEAR-OPTICAL PROPERTIES OF AZO-DYE MONOLAYERS - THE EFFECT OF TILT ANGLE ON THE LOCAL-FIELD

    NARCIS (Netherlands)

    CNOSSEN, G; DRABE, KE; WIERSMA, DA; SCHOONDORP, MA; SCHOUTEN, AJ; HULSHOF, JBE; FERINGA, BL

    1993-01-01

    We report on the second-order nonlinear optical susceptibility chi(2)(2omega,omega,omega) of dye-doped Langmuir-Blodgett monolayers. Chi(2) is found to exhibit a nonlinear dependence on surface density, which is attributed to microscopic local-fields. In order to calculate the microscopic local-fiel

  7. Fibre-optic nonlinear optical microscopy and endoscopy.

    Science.gov (United States)

    Fu, L; Gu, M

    2007-06-01

    Nonlinear optical microscopy has been an indispensable laboratory tool of high-resolution imaging in thick tissue and live animals. Rapid developments of fibre-optic components in terms of growing functionality and decreasing size provide enormous opportunities for innovations in nonlinear optical microscopy. Fibre-based nonlinear optical endoscopy is the sole instrumentation to permit the cellular imaging within hollow tissue tracts or solid organs that are inaccessible to a conventional optical microscope. This article reviews the current development of fibre-optic nonlinear optical microscopy and endoscopy, which includes crucial technologies for miniaturized nonlinear optical microscopy and their embodiments of endoscopic systems. A particular attention is given to several classes of photonic crystal fibres that have been applied to nonlinear optical microscopy due to their unique properties for ultrashort pulse delivery and signal collection. Furthermore, fibre-optic nonlinear optical imaging systems can be classified into portable microscopes suitable for imaging behaving animals, rigid endoscopes that allow for deep tissue imaging with minimally invasive manners, and flexible endoscopes enabling imaging of internal organs. Fibre-optic nonlinear optical endoscopy is coming of age and a paradigm shift leading to optical microscope tools for early cancer detection and minimally invasive surgery.

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

    Science.gov (United States)

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

    2008-06-26

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

  9. ZINDO-SOS Studies on Second-order Nonlinear Optical Properties of Thiophene S,S-Dioxide Chromophores

    Institute of Scientific and Technical Information of China (English)

    2002-01-01

    The second-order nonlinear optical properties of thiophene S,S-dioxides derivatives were studied by using the ZINDO-SOS method. The computed results show that the thiophene S,S-dioxide derivatives exhibit larger second-order polarizabilities than their thiophene precursors. In order to clarify the origin of the different NLO responses among these chromophores, their electron properties and frontier orbital properties were investigated as well. These thiophene S,S-dioxides derivatives are good candidates for their application in electro-optical device due to their high nonlinearities, good thermal and photo stabilities.

  10. The Local Field Factor and Microscopic Cascading: A Self-Consistent Method Applied to Confined Systems of Molecules

    CERN Document Server

    Dawson, Nathan J

    2011-01-01

    We use a simplified self-consistent method to address nonlinear-optical cascading phenomena, which shows added microscopic cascading contributions in high-ordered nonlinear susceptibilities through fifth order. These cascading terms in the microscopic regime encompass all possible scalar cascading configurations. The imposition of geometric constraints further influences the predicted cascading contributions and opens up additional design parameters for nonlinear-optical materials. These results are used in approximating the effective fifth-order susceptibility in thin films of C$_{60}$ monomers of varying thickness and concentration.

  11. Microscope and method of use

    Science.gov (United States)

    Bongianni, Wayne L.

    1984-01-01

    A method and apparatus for electronically focusing and electronically scanning microscopic specimens are given. In the invention, visual images of even moving, living, opaque specimens can be acoustically obtained and viewed with virtually no time needed for processing (i.e., real time processing is used). And planar samples are not required. The specimens (if planar) need not be moved during scanning, although it will be desirable and possible to move or rotate nonplanar specimens (e.g., laser fusion targets) against the lens of the apparatus. No coupling fluid is needed, so specimens need not be wetted. A phase acoustic microscope is also made from the basic microscope components together with electronic mixers.

  12. Mosaic of Commemorative Microscope Substrate

    Science.gov (United States)

    2008-01-01

    Written by electron beam lithography in the Microdevices Laboratory of NASA's Jet Propulsion Laboratory, this Optical Microscope substrate helps the Phoenix Mars Mission science team learn how to assemble individual microscope images into a mosaic by aligning rows of text. Each line is about 0.1 millimeter tall, the average thickness of a human hair. Except for the Mogensen twins, the names are of babies born and team members lost during the original development of MECA (the Microscopy, Electrochemistry and Conductivity Analyzer) for the canceled 2001 Mars lander mission. The plaque also acknowledges the MECA 2001 principal investigator, now retired. This image was taken by the MECA Optical Microscope on Sol 111, or the 111th day of the Phoenix mission (Sept. 16, 2008). The Phoenix Mission is led by the University of Arizona, Tucson, on behalf of NASA. Project management of the mission is by JPL, Pasadena, Calif. Spacecraft development was by Lockheed Martin Space Systems, Denver.

  13. Ergonomic microscope comfort and control.

    Science.gov (United States)

    Thomas, Elizabeth Anne

    2011-03-01

    Microscope use in the inspection phase of computer chip manufacturing is a major cause of worker discomfort and injury. A two-phase ergonomics project to reduce employee fatigue and discomfort was planned, implemented, and evaluated in a microscope user environment within a high-technology manufacturing environment. Total Quality Management methodology and tools were employed by a multidisciplinary team led by an occupational health nurse practitioner to accomplish the project goals. A multifaceted approach including equipment changes, administrative changes, and focused training for behavior changes achieved the desired reduction in reports of fatigue and discomfort among microscope users. Occupational health nurses are ideal candidates to lead teams to accomplish meaningful health and safety goals consistent with corporate quality initiatives and strategic objectives. Copyright 2011, SLACK Incorporated.

  14. Macroscopic-microscopic mass models

    CERN Document Server

    Nix, J R; Nix, J Rayford; Moller, Peter

    1995-01-01

    We discuss recent developments in macroscopic-microscopic mass models, including the 1992 finite-range droplet model, the 1992 extended-Thomas-Fermi Strutinsky-integral model, and the 1994 Thomas-Fermi model, with particular emphasis on how well they extrapolate to new regions of nuclei. We also address what recent developments in macroscopic-microscopic mass models are teaching us about such physically relevant issues as the nuclear curvature energy, a new congruence energy arising from a greater-than-average overlap of neutron and proton wave functions, the nuclear incompressibility coefficient, and the Coulomb redistribution energy arising from a central density depression. We conclude with a brief discussion of the recently discovered rock of metastable superheavy nuclei near 272:110 that had been correctly predicted by macroscopic-microscopic models, along with a possible new tack for reaching an island near 290:110 beyond our present horizon.

  15. Sample holder support for microscopes

    Science.gov (United States)

    Berry, Anthony (Inventor); Nerren, Billy H. (Inventor)

    1991-01-01

    A sample filter holder is disclosed for use with a microscope for holding the filter in a planar condition on the stage of the microscope so that automatic focusing of the microscope can be performed on particle samples dispersed on the filter. The holder includes a base having a well that communicates with an inlet port which is connected to a suction pump. A screen assembly is positioned within the well. The screen assembly includes a disk having a screen positioned on its top surface and secured to the disk at the peripheral edge of the screen. Small bores allow the outer surface of the screen to communicate with the well. The filter is placed on the screen and is held in a flat disposition by the suction forces.

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

    Science.gov (United States)

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

    1979-01-01

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

  17. Atomic force microscope featuring an integrated optical microscope

    NARCIS (Netherlands)

    Putman, C.A.J.; Putman, Constant A.J.; de Grooth, B.G.; van Hulst, N.F.; Greve, Jan

    1992-01-01

    The atomic force microscope (AFM) is used to image the surface of both conductors and nonconductors. Biological specimens constitute a large group of nonconductors. A disadvantage of most AFM's is the fact that relatively large areas of the sample surface have to be scanned to pinpoint a biological

  18. Polarizability of Six-Helix Bundle and Triangle DNA Origami and Their Escape Characteristics from a Dielectrophoretic Trap.

    Science.gov (United States)

    Gan, Lin; Camacho-Alanis, Fernanda; Ros, Alexandra

    2015-12-15

    DNA nanoassemblies, such as DNA origamis, hold promise in biosensing, drug delivery, nanoelectronic circuits, and biological computing, which require suitable methods for migration and precision positioning. Insulator-based dielectrophoresis (iDEP) has been demonstrated as a powerful migration and trapping tool for μm- and nm-sized colloids as well as DNA origamis. However, little is known about the polarizability of origami species, which is responsible for their dielectrophoretic migration. Here, we report the experimentally determined polarizabilities of the six-helix bundle origami (6HxB) and triangle origami by measuring the migration times through a potential landscape exhibiting dielectrophoretic barriers. The resulting migration times correlate to the depth of the dielectrophoretic potential barrier and the escape characteristics of the origami according to an adapted Kramer's rate model, allowing their polarizabilities to be determined. We found that the 6HxB polarizability is larger than that of the triangle origami, which correlates with the variations in charge density of both origamis. Further, we discuss the orientation of both origami species in the dielectrophoretic trap and discuss the influence of diffusion during the escape process. Our study provides detailed insight into the factors contributing to the migration through dielectrophoretic potential landscapes, which can be exploited for applications with DNA and other nanoassemblies based on dielectrophoresis.

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

    DEFF Research Database (Denmark)

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

    2015-01-01

    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...

  20. Relativistic many-body calculation of energies, lifetimes, polarizabilities, blackbody radiative shift and hyperfine constants in Lu2+

    CERN Document Server

    Safronova, U I; Johnson, W R

    2016-01-01

    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 5d(3/2) and 5d(5/2) states are calculated. Recommended values are given for static polarizabilities of the 6s, 5d and 6p states and tensor polarizabilities of the 5d and 6p(3/2) states. Uncertainties of the polarizability values are estimated in all cases. The blackbody radiation shift of the 6s(1/2)-5d(5/2) transition frequency of the Lu2+ ion is calculated with the aid of the recommended scalar polarizabilities of the 6s(1/2) and 5d(5/2) states. Finally, A and B hyperfine constants are determined f...

  1. A comment on the two definitions of the electric polarizability of a bound system in relativistic quantum theory

    CERN Document Server

    Maize, M A

    2002-01-01

    In a paper published in A.J.P. by Coutinho, Nogami and Tomio, two definitions of the relativistic electric polarizability were introduced and discussed. The analyses and conclusions of the authors contain a fair number of serious mistakes. It is our purpose to correct any misunderstanding that might result from the errors appearing in their paper.

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

    NARCIS (Netherlands)

    Jansen, Thomas L. C.

    2014-01-01

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

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

    Science.gov (United States)

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

    2017-01-01

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

  4. Microscopic Materials on a Magnet

    Science.gov (United States)

    2008-01-01

    These images show a comparison of the weak magnet OM7 from the Optical Microscope on NASA's Phoenix Mars Lander before (left) and after (right) soil deposition. The microscope took the left image during Phoenix's Sol 15 (June 10, 2008) and the right image during Sol 21 (Jun 16, 2008). The Phoenix Mission is led by the University of Arizona, Tucson, on behalf of NASA. Project management of the mission is by NASA's Jet Propulsion Laboratory, Pasadena, Calif. Spacecraft development is by Lockheed Martin Space Systems, Denver.

  5. Nonlinear resonances

    CERN Document Server

    Rajasekar, Shanmuganathan

    2016-01-01

    This introductory text presents the basic aspects and most important features of various types of resonances and anti-resonances in dynamical systems. In particular, for each resonance, it covers the theoretical concepts, illustrates them with case studies, and reviews the available information on mechanisms, characterization, numerical simulations, experimental realizations, possible quantum analogues, applications and significant advances made over the years. Resonances are one of the most fundamental phenomena exhibited by nonlinear systems and refer to specific realizations of maximum response of a system due to the ability of that system to store and transfer energy received from an external forcing source. Resonances are of particular importance in physical, engineering and biological systems - they can prove to be advantageous in many applications, while leading to instability and even disasters in others. The book is self-contained, providing the details of mathematical derivations and techniques invo...

  6. Nonlinear Dynamics

    Institute of Scientific and Technical Information of China (English)

    1996-01-01

    3.1 A Unified Nonlinear Feedback Functional Method for Study Both Control and Synchronization of Spatiotemporal Chaos Fang Jinqing Ali M. K. (Department of Physics, The University of Lethbridge,Lethbridge, Alberta T1K 3M4,Canada) Two fundamental questions dominate future chaos control theories.The first is the problem of controlling hyperchaos in higher dimensional systems.The second question has yet to be addressed:the problem of controlling spatiotemporal chaos in a spatiotemporal system.In recent years, control and synchronization of spatiotemporal chaos and hyperchaos have became a much more important and challenging subject. The reason for this is the control and synchronism of such behaviours have extensive and great potential of interdisciplinary applications, such as security communication, information processing, medicine and so on. However, this subject is not much known and remains an outstanding open.

  7. Wave functions of a particle with polarizability in the Coulomb potential

    CERN Document Server

    Kisel, V; Ovsiyuk, E; Amirfachrian, M; Red'kov, V

    2011-01-01

    Quantum mechanical scalar particle with polarizability is considered in the presence of the Coulomb field. Separation of variables is performed with the use of Wigner $D$-functions, the radial system of 15 equations is reduced to a single second order differential equation, which among the Coulomb term includes an additional interaction term of the form \\sigma \\alpha^{2} / M^{2}r^{4}. Various physical regimes exist that is demonstrated by examining the behavior of the curves of generalized squared radial momentum P^{2}(r). Eigenstates of the equations can be constructed in terms of double confluent Heun functions. Numerical analysis proves the existence of the bound states in the system; the lowest energy level and corresponding solution are calculated based on generalization of Ritz variational procedure.

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

    Science.gov (United States)

    Coles, Jonathan P.; Masella, Michel

    2015-01-01

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

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

    Science.gov (United States)

    Sega, M; Schröder, C

    2015-03-01

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

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

    Science.gov (United States)

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

    2015-10-21

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

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

    CERN Document Server

    Coles, Jonathan P

    2014-01-01

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

  12. Electric dipole polarizability of $^{48}$Ca and implications for the neutron skin

    CERN Document Server

    Birkhan, J; Bacca, S; Bassauer, S; Bertulani, C A; Hagen, G; Matsubara, H; von Neumann-Cosel, P; Papenbrock, T; Pietralla, N; Ponomarev, V Yu; Richter, A; Schwenk, A; Tamii, A

    2016-01-01

    The electric dipole strength distribution in Ca-48 between 5 and 25 MeV has been determined at RCNP, Osaka, from proton inelastic scattering experiments at forward angles. Combined with photoabsorption data at higher excitation energy, this enables for the first time the extraction of the electric dipole polarizability alpha_D(Ca-48) = 2.07(22) fm^3. Remarkably, the dipole response of Ca-48 is found to be very similar to that of Ca-40, consistent with a small neutron skin in Ca-48. The experimental results are in good agreement with ab initio calculations based on chiral effective field theory interactions and with state-of-the-art density-functional calculations, implying a neutron skin in Ca-48 of 0.14 - 0.20 fm.

  13. A Dipole Polarizable Potential for Reduced and Doped CeO$_2$ from First-Principles

    CERN Document Server

    Burbano, Mario; Yildiz, Bilge; Tuller, Harry L; Norberg, Stefan T; Hull, Stephen; Madden, Paul A; Watson, Graeme W

    2011-01-01

    In this paper we present the parameterization of a new interionic potential for stoichiometric, reduced and doped CeO$_2$. We use a dipole-polarizable potential (DIPPIM) and optimize its parameters by fitting them to a series of DFT calculations. The resulting potential was tested by calculating a series of fundamental properties for CeO$_2$ and by comparing them to experimental values. The agreement for all the calculated properties (thermal and chemical expansion coefficients, lattice parameters, oxygen migration energies, local crystalline structure and elastic constants) is within 10-15% of the experimental one, an accuracy comparable to that of ab initio calculations. This result suggests the use of this new potential for reliably predicting atomic-scale properties of CeO$_2$ in problems where ab initio calculations are not feasible due to their size-limitations.

  14. Basis set convergence on static electric dipole polarizability calculations of alkali-metal clusters

    Energy Technology Data Exchange (ETDEWEB)

    Souza, Fabio A. L. de; Jorge, Francisco E., E-mail: jorge@cce.ufes.br [Departamento de Fisica, Universidade Federal do Espirito Santo, 29060-900 Vitoria-ES (Brazil)

    2013-07-15

    A hierarchical sequence of all-electron segmented contracted basis sets of double, triple and quadruple zeta valence qualities plus polarization functions augmented with diffuse functions for the atoms from H to Ar was constructed. A systematic study of basis sets required to obtain reliable and accurate values of static dipole polarizabilities of lithium and sodium clusters (n = 2, 4, 6 and 8) at their optimized equilibrium geometries is reported. Three methods are examined: Hartree-Fock (HF), second-order Moeller-Plesset perturbation theory (MP2), and density functional theory (DFT). By direct calculations or by fitting the directly calculated values through one extrapolation scheme, estimates of the HF, MP2 and DFT complete basis set limits were obtained. Comparison with experimental and theoretical data reported previously in the literature is done (author)

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

    Science.gov (United States)

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

    2016-07-01

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

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

    DEFF Research Database (Denmark)

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

    2016-01-01

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

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

    CERN Document Server

    Damari, Ran; Fleischer, Sharly

    2016-01-01

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

  18. A Polarizable and Transferable PHAST CO 2 Potential for Materials Simulation

    KAUST Repository

    Mullen, Ashley L.

    2013-12-10

    Reliable PHAST (Potentials with High Accuracy Speed and Transferability) intermolecular potential energy functions for CO2 have been developed from first principles for use in heterogeneous systems, including one with explicit polarization. The intermolecular potentials have been expressed in a transferable form and parametrized from nearly exact electronic structure calculations. Models with and without explicit many-body polarization effects, known to be important in simulation of interfacial processes, are constructed. The models have been validated on pressure-density isotherms of bulk CO 2 and adsorption in three metal-organic framework (MOF) materials. The present models appear to offer advantages over high quality fluid/liquid state potentials in describing CO2 interactions in interfacial environments where sorbates adopt orientations not commonly explored in bulk fluids. Thus, the nonpolar CO2-PHAST and polarizable CO 2-PHAST* potentials are recommended for materials/interfacial simulations. © 2013 American Chemical Society.

  19. Nuclear magnetic polarizability and the slope of the Thomas-Reiche-Kuhn-Levinger-Bethe sum rule

    CERN Document Server

    Gorchtein, Mikhail

    2015-01-01

    Thomas-Reiche-Kuhn-Levinger-Bethe sum rule that relates the strength of the photoexcitation of the giant dipole resonance in a nucleus to the number of elementary scatterers-protons within that nucleus by means of a subtracted forward dispersion relation. I extend this dispersion relation consideration to the case of virtual photons and show that the size of the magnetic polarizability of a nucleus, under the assumption of a separation between the nuclear and hadronic scales, may be related to the slope of the transverse virtual photoabsorption cross section integrated over the energy. I check this approximate sum rule for the deuteron where necessary data is available, discuss possible applications and connection with other sum rules postulated in the literature.

  20. Tailored long range forces on polarizable particles by collective scattering of broadband radiation

    CERN Document Server

    Holzmann, Daniela

    2016-01-01

    Collective coherent light scattering by polarizable particles creates surprisingly strong, long range inter-particle forces originating from interference of the light scattered by different particles. While for monochromatic laser beams this interaction decays with the inverse distance, we show here that in general the effective interaction range and geometry can be controlled by the illumination bandwidth and geometry. As generic example we study the modifications inter-particle forces within a 1D chain of atoms trapped in the field of a confined optical nanofiber mode. For two particles we find short range attraction as well as optical binding at multiple distances. The range of stable distances shrinks with increasing light bandwidth and for a very large bandwidth field as e.g. blackbody radiation we find a strongly attractive potential up to a critical distance beyond which the force gets repulsive. Including multiple scattering can even lead to the appearance of a stable configuration at a large distance...

  1. 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

    that allow one to develop a semianalytical theory for the weak-field regime. The ac field changes qualitatively the single- and many-electron excitations of graphene: Undoped samples may exhibit collective excitations (in contrast to the equilibrium situation), and the properties of the excitations in doped......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...... graphene are strongly influenced by the ac field. We also show that the intensity of the external field is the critical control parameter for the stability of these excitations....

  2. Gauge-origin-independent magnetizabilities of solvated molecules using the polarizable continuum model

    Science.gov (United States)

    Ferrighi, Lara; Marchesan, Domenico; Ruud, Kenneth; Frediani, Luca; Coriani, Sonia

    2005-11-01

    We present an implementation of the polarizable continuum model in its integral equation formulation for the calculation of the magnetizabilities of solvated molecules. The gauge-origin independence of the calculated magnetizabilities and the fast basis set convergence are ensured through the use of London atomic orbitals. Our implementation can use Hartree-Fock and multiconfigurational self-consistent-field (MCSCF) wave functions as well as density-functional theory including hybrid functionals such as B3LYP. We present the results of dielectric continuum effects on water and pyridine using MCSCF wave functions, as well as dielectric medium effects on the magnetizability of the aromatic amino acids as a model for how a surrounding protein environment affects the magnetizability of these molecules. It is demonstrated that the dielectric medium effects on the magnetizability anisotropies of the aromatic amino acids may be substantial, being as large as 25% in the case of tyrosine.

  3. Thermally stable molecules with large dipole moments and polarizabilities and applications thereof

    Science.gov (United States)

    Marder, Seth R. (Inventor); Peyghambarian, Nasser (Inventor); Kippelen, Bernard (Inventor); Volodin, Boris (Inventor); Hendrickx, Eric (Inventor)

    2002-01-01

    Disclosed are fused ring bridge, ring-locked dyes that form thermally stable photorefractive compositions. The fused ring bridge structures are .pi.-conjugated bonds in benzene-, naphthalene- or anthracene-derived fused ring systems that connect donor and acceptor groups. The donor and acceptor groups contribute to a high molecular dipole moment and linear polarizability anisotropy. The polarization characteristics of the dye molecules are stabilized since the bonds in the fused ring bridge are not susceptible to rotation, reducing the opportunity for photoisomerization. The dyes are compatible with polymeric compositions, including thermoplastics. The dyes are electrically neutral but have charge transport, electronic and orientational properties such that upon illumination of a composition containing the dye, the dye facilitates refractive index modulation and a photorefractive effect that can be utilized advantageously in numerous applications such as in optical quality devices and biological imaging.

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

    Science.gov (United States)

    Wang, Boyang; Kral, Petr

    2008-03-01

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

  5. Engineering the Zero-Point Field and Polarizable Vacuum For Interstellar Flight

    CERN Document Server

    Puthoff, H E

    2010-01-01

    A theme that has come to the fore in advanced planning for long-range space exploration is the concept of "propellantless propulsion" or "field propulsion." One version of this concept involves the projected possibility that empty space itself (the quantum vacuum, or space-time metric) might be manipulated so as to provide energy/thrust for future space vehicles. Although such a proposal has a certain science-fiction quality about it, modern theory describes the vacuum as a polarizable medium that sustains energetic quantum fluctuations. Thus the possibility that matter/vacuum interactions might be engineered for space-flight applications is not a priori ruled out, although certain constraints need to be acknowledged. The structure and implications of such a far-reaching hypothesis are considered herein.

  6. Hyperon forward spin polarizability gamma0 in baryon chiral perturbation theory

    CERN Document Server

    Blin, Astrid Hiller; Ledwig, Tim; Lyubovitskij, Valery E

    2015-01-01

    We present the calculation of the hyperon forward spin polarizability gamma0 using manifestly Lorentz covariant baryon chiral perturbation theory including the intermediate contribution of the spin 3/2 states. As at the considered order the extraction of gamma0 is a pure prediction of chiral perturbation theory, the obtained values are a good test for this theory. After including explicitly the decuplet states, our SU(2) results have a very good agreement with the experimental data and we extend our framework to SU(3) to give predictions to the hyperons' gamma0 values. Prominent are the Sigma^- and Xi^- baryons as their photon transition to the decuplet is forbidden in SU(3) symmetry and therefore they are not sensitive to the explicit inclusion of the decuplet in the theory.

  7. Single-dimensional currents of a polarizable or magnetizable ideal gas

    Energy Technology Data Exchange (ETDEWEB)

    Gorskii, V.B.

    1977-01-01

    A study is made of one-dimensional, smooth non-dissipative currents in a stream tube of an electrically polarizable or magnetizable ideal gas where electrical and magnetic permeability depend on its density and temperature. A generalized Bernoulli equation was found for these flows as well as a differential relationship (a version of the inverse action law) which determines the conditions for the acceleration and continuous flow transfer through the speed of sound. Certain individual cases of those flows as well as a differential relationship (a version of the inverse action law) which determines the conditions for the acceleration and continuous flow transfer through the speed of sound. Certain individual cases of those flows are examined. 7 references.

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

    Science.gov (United States)

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

    2007-05-01

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

  9. Measurement of the Spin-Dipolar Part of the Tensor Polarizability of Rb 87

    Science.gov (United States)

    Dallal, Yehonatan; Ozeri, Roee

    2015-10-01

    We report on the measurement of the contribution of the magnetic-dipole hyperfine interaction to the tensor polarizaility of the electronic ground state in Rb 87 . This contribution was isolated by measuring the differential shift of the clock transition frequency in Rb 87 atoms that were optically trapped in the focus of an intense CO2 laser beam. By comparing to previous tensor polarizability measurements in Rb 87 , the contribution of the interaction with the nuclear electric-quadrupole moment was isolated as well. Our measurement will enable better estimation of blackbody shifts in Rb atomic clocks. The methods reported here are applicable for future spectroscopic studies of atoms and molecules under strong quasistatic fields.

  10. Simulations of optical microscope images

    Science.gov (United States)

    Germer, Thomas A.; Marx, Egon

    2006-03-01

    The resolution of an optical microscope is limited by the optical wavelengths used. However, there is no fundamental limit to the sensitivity of a microscope to small differences in any of a feature's dimensions. That is, those limits are determined by such things as the sensitivity of the detector array, the quality of the optical system, and the stability of the light source. The potential for using this nearly unbounded sensitivity has sparked interest in extending optical microscopy to the characterization of sub-wavelength structures created by photolithography and using that characterization for process control. In this paper, an analysis of the imaging of a semiconductor grating structure with an optical microscope will be presented. The analysis includes the effects of partial coherence in the illumination system, aberrations of both the illumination and the collection optics, non-uniformities in the illumination, and polarization. It can thus model just about any illumination configuration imaginable, including Koehler illumination, focused (confocal) illumination, or dark-field illumination. By propagating Jones matrices throughout the system, polarization control at the back focal planes of both illumination and collection can be investigated. Given a detailed characterization of the microscope (including aberrations), images can be calculated and compared to real data, allowing details of the grating structure to be determined, in a manner similar to that found in scatterometry.

  11. Microscopic cross sections: An utopia?

    Energy Technology Data Exchange (ETDEWEB)

    Hilaire, S. [CEA Bruyeres-le-Chatel, DIF 91 (France); Koning, A.J. [Nuclear Research and Consultancy Group, PO Box 25, 1755 ZG Petten (Netherlands); Goriely, S. [Institut d' Astronomie et d' Astrophysique, Universite Libre de Bruxelles, Campus de la Plaine, CP 226, 1050 Brussels (Belgium)

    2010-07-01

    The increasing need for cross sections far from the valley of stability poses a challenge for nuclear reaction models. So far, predictions of cross sections have relied on more or less phenomenological approaches, depending on parameters adjusted to available experimental data or deduced from systematical relations. While such predictions are expected to be reliable for nuclei not too far from the experimentally known regions, it is clearly preferable to use more fundamental approaches, based on sound physical bases, when dealing with very exotic nuclei. Thanks to the high computer power available today, all major ingredients required to model a nuclear reaction can now be (and have been) microscopically (or semi-microscopically) determined starting from the information provided by a nucleon-nucleon effective interaction. We have implemented all these microscopic ingredients in the TALYS nuclear reaction code, and we are now almost able to perform fully microscopic cross section calculations. The quality of these ingredients and the impact of using them instead of the usually adopted phenomenological parameters will be discussed. (authors)

  12. Microscope sterility during spine surgery.

    Science.gov (United States)

    Bible, Jesse E; O'Neill, Kevin R; Crosby, Colin G; Schoenecker, Jonathan G; McGirt, Matthew J; Devin, Clinton J

    2012-04-01

    Prospective study. Assess the contamination rates of sterile microscope drapes after spine surgery. The use of the operating microscope has become more prevalent in certain spine procedures, providing superior magnification, visualization, and illumination of the operative field. However, it may represent an additional source of bacterial contamination and increase the risk of developing a postoperative infection. This study included 25 surgical spine cases performed by a single spine surgeon that required the use of the operative microscope. Sterile culture swabs were used to obtain samples from 7 defined locations on the microscope drape after its use during the operation. The undraped technician's console was sampled in each case as a positive control, and an additional 25 microscope drapes were swabbed immediately after they were applied to the microscope to obtain negative controls. Swab samples were assessed for bacterial growth on 5% sheep blood Columbia agar plates using a semiquantitative technique. No growth was observed on any of the 25 negative control drapes. In contrast, 100% of preoperative and 96% of postoperative positive controls demonstrated obvious contamination. In the postoperative group, all 7 sites of evaluation were found to be contaminated with rates of 12% to 44%. Four of the 7 evaluated locations were found to have significant contamination rates compared with negative controls, including the shafts of the optic eyepieces on the main surgeon side (24%, P = 0.022), "forehead" portion on both the main surgeon (24%, P = 0.022) and assistant sides (28%, P = 0.010), and "overhead" portion of the drape (44%, P = 0.0002). Bacterial contamination of the operative microscope was found to be significant after spine surgery. Contamination was more common around the optic eyepieces, likely due to inadvertent touching of unsterile portions. Similarly, all regions above the eyepieces also have a propensity for contamination because of unknown contact

  13. Phase Equilibria of Water/CO2 and Water/n-Alkane Mixtures from Polarizable Models.

    Science.gov (United States)

    Jiang, Hao; Economou, Ioannis G; Panagiotopoulos, Athanassios Z

    2017-02-16

    Phase equilibria of water/CO2 and water/n-alkane mixtures over a range of temperatures and pressures were obtained from Monte Carlo simulations in the Gibbs ensemble. Three sets of Drude-type polarizable models for water, namely the BK3, GCP, and HBP models, were combined with a polarizable Gaussian charge CO2 (PGC) model to represent the water/CO2 mixture. The HBP water model describes hydrogen bonds between water and CO2 explicitly. All models underestimate CO2 solubility in water if standard combining rules are used for the dispersion interactions between water and CO2. With the dispersion parameters optimized to phase compositions, the BK3 and GCP models were able to represent the CO2 solubility in water, however, the water composition in CO2-rich phase is systematically underestimated. Accurate representation of compositions for both water- and CO2-rich phases cannot be achieved even after optimizing the cross interaction parameters. By contrast, accurate compositions for both water- and CO2-rich phases were obtained with hydrogen bonding parameters determined from the second virial coefficient for water/CO2. Phase equilibria of water/n-alkane mixtures were also studied using the HBP water and an exponenial-6 united-atom n-alkanes model. The dispersion interactions between water and n-alkanes were optimized to Henry's constants of methane and ethane in water. The HBP water and united-atom n-alkane models underestimate water content in the n-alkane-rich phase; this underestimation is likely due to the neglect of electrostatic and induction energies in the united-atom model.

  14. Polarizable water model for the coarse-grained MARTINI force field.

    Directory of Open Access Journals (Sweden)

    Semen O Yesylevskyy

    2010-06-01

    Full Text Available Coarse-grained (CG simulations have become an essential tool to study a large variety of biomolecular processes, exploring temporal and spatial scales inaccessible to traditional models of atomistic resolution. One of the major simplifications of CG models is the representation of the solvent, which is either implicit or modeled explicitly as a van der Waals particle. The effect of polarization, and thus a proper screening of interactions depending on the local environment, is absent. Given the important role of water as a ubiquitous solvent in biological systems, its treatment is crucial to the properties derived from simulation studies. Here, we parameterize a polarizable coarse-grained water model to be used in combination with the CG MARTINI force field. Using a three-bead model to represent four water molecules, we show that the orientational polarizability of real water can be effectively accounted for. This has the consequence that the dielectric screening of bulk water is reproduced. At the same time, we parameterized our new water model such that bulk water density and oil/water partitioning data remain at the same level of accuracy as for the standard MARTINI force field. We apply the new model to two cases for which current CG force fields are inadequate. First, we address the transport of ions across a lipid membrane. The computed potential of mean force shows that the ions now naturally feel the change in dielectric medium when moving from the high dielectric aqueous phase toward the low dielectric membrane interior. In the second application we consider the electroporation process of both an oil slab and a lipid bilayer. The electrostatic field drives the formation of water filled pores in both cases, following a similar mechanism as seen with atomistically detailed models.

  15. Equation of state, refractive index and polarizability of compressed water to 7 GPa and 673 K.

    Science.gov (United States)

    Sanchez-Valle, Carmen; Mantegazzi, Davide; Bass, Jay D; Reusser, Eric

    2013-02-07

    The equation of state (EoS), refractive index n, and polarizability α of water have been determined up to 673 K and 7 GPa from acoustic velocity measurements conducted in a resistively heated diamond anvil cell using Brillouin scattering spectroscopy. Measured acoustic velocities compare favorably with previous experimental studies but they are lower than velocities calculated from the extrapolation of the IAPWS95 equation of state above 3 GPa at 673 K and deviations increase up to 6% at 7 GPa. Densities calculated from the velocity data were used to propose an empirical EoS suitable in the 0.6-7 GPa and 293-673 K range with a total estimated uncertainty of 0.5% or less. The density model and thermodynamic properties derived from the experimental EoS have been compared to several EoS proposed in the literature. The IAPWS95 EoS provides good agreement, although underestimates density by up to 1.2% at 7 GPa and 673 K and the thermodynamic properties deviate greatly (10%-20%) outside the estimated uncertainties above 4 GPa. The refractive index n of liquid water increases linearly with density and do not depend intrinsically on temperature. The polarizability decreases with pressure by less than 4% within the investigated P-T range, suggesting strong intermolecular interactions in H(2)O that are consistent with the prevalence of the hydrogen bond network in the fluid. The results will allow the refinement of interaction potentials that consider polarization effects for a better understanding of solvent-solvent and ion-solvent interactions in aqueous fluids at high pressure and temperature conditions.

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

    Science.gov (United States)

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

    2014-12-01

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

  17. Nonlinear Materials Characterization Facility

    Data.gov (United States)

    Federal Laboratory Consortium — The Nonlinear Materials Characterization Facility conducts photophysical research and development of nonlinear materials operating in the visible spectrum to protect...

  18. Optimal indolence: a normative microscopic approach to work and leisure

    Science.gov (United States)

    Niyogi, Ritwik K.; Breton, Yannick-Andre; Solomon, Rebecca B.; Conover, Kent; Shizgal, Peter; Dayan, Peter

    2014-01-01

    Dividing limited time between work and leisure when both have their attractions is a common everyday decision. We provide a normative control-theoretic treatment of this decision that bridges economic and psychological accounts. We show how our framework applies to free-operant behavioural experiments in which subjects are required to work (depressing a lever) for sufficient total time (called the price) to receive a reward. When the microscopic benefit-of-leisure increases nonlinearly with duration, the model generates behaviour that qualitatively matches various microfeatures of subjects’ choices, including the distribution of leisure bout durations as a function of the pay-off. We relate our model to traditional accounts by deriving macroscopic, molar, quantities from microscopic choices. PMID:24284898

  19. Resonant difference-frequency atomic force ultrasonic microscope

    Science.gov (United States)

    Cantrell, John H. (Inventor); Cantrell, Sean A. (Inventor)

    2010-01-01

    A scanning probe microscope and methodology called resonant difference-frequency atomic force ultrasonic microscopy (RDF-AFUM), employs an ultrasonic wave launched from the bottom of a sample while the cantilever of an atomic force microscope, driven at a frequency differing from the ultrasonic frequency by one of the contact resonance frequencies of the cantilever, engages the sample top surface. The nonlinear mixing of the oscillating cantilever and the ultrasonic wave in the region defined by the cantilever tip-sample surface interaction force generates difference-frequency oscillations at the cantilever contact resonance. The resonance-enhanced difference-frequency signals are used to create images of nanoscale near-surface and subsurface features.

  20. Study of optical nonlinearities in Se-Te-Bi thin films

    Science.gov (United States)

    Sharma, Ambika; Yadav, Preeti; Kumari, Anshu

    2014-04-01

    The present work reports the nonlinear refractive index of Se85-xTe15Bix thin films calculated by Ticha and Tichy relation. The nonlinear refractive index of Chalcogenide amorphous semiconductor is well correlated with the linear refractive index and WDD parameters which in turn depend on the density and molar volume of the system. The density of the system is calculated theoretical as well as experimentally by using Archimedes principle. The linear refractive index and WDD parameters are calculated using single transmission spectra in the spectral range of 400-1500 nm. It is observed that linear as well as nonlinear refractive index increases with Bi content. The results are analyzed on the basis of increasing polarizability due to larger radii of Bi.