Decomposition of Polarimetric SAR Images Based on Second- and Third-order Statics Analysis
Kojima, S.; Hensley, S.
2012-12-01
There are many papers concerning the research of the decomposition of polerimetric SAR imagery. Most of them are based on second-order statics analysis that Freeman and Durden [1] suggested for the reflection symmetry condition that implies that the co-polarization and cross-polarization correlations are close to zero. Since then a number of improvements and enhancements have been proposed to better understand the underlying backscattering mechanisms present in polarimetric SAR images. For example, Yamaguchi et al. [2] added the helix component into Freeman's model and developed a 4 component scattering model for the non-reflection symmetry condition. In addition, Arii et al. [3] developed an adaptive model-based decomposition method that could estimate both the mean orientation angle and a degree of randomness for the canopy scattering for each pixel in a SAR image without the reflection symmetry condition. This purpose of this research is to develop a new decomposition method based on second- and third-order statics analysis to estimate the surface, dihedral, volume and helix scattering components from polarimetric SAR images without the specific assumptions concerning the model for the volume scattering. In addition, we evaluate this method by using both simulation and real UAVSAR data and compare this method with other methods. We express the volume scattering component using the wire formula and formulate the relationship equation between backscattering echo and each component such as the surface, dihedral, volume and helix via linearization based on second- and third-order statics. In third-order statics, we calculate the correlation of the correlation coefficients for each polerimetric data and get one new relationship equation to estimate each polarization component such as HH, VV and VH for the volume. As a result, the equation for the helix component in this method is the same formula as one in Yamaguchi's method. However, the equation for the volume
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.
Directory of Open Access Journals (Sweden)
Wenzhu Huang
2015-04-01
Full Text Available Static strain can be detected by measuring a cross-correlation of reflection spectra from two fiber Bragg gratings (FBGs. However, the static-strain measurement resolution is limited by the dominant Gaussian noise source when using this traditional method. This paper presents a novel static-strain demodulation algorithm for FBG-based Fabry-Perot interferometers (FBG-FPs. The Hilbert transform is proposed for changing the Gaussian distribution of the two FBG-FPs’ reflection spectra, and a cross third-order cumulant is used to use the results of the Hilbert transform and get a group of noise-vanished signals which can be used to accurately calculate the wavelength difference of the two FBG-FPs. The benefit by these processes is that Gaussian noise in the spectra can be suppressed completely in theory and a higher resolution can be reached. In order to verify the precision and flexibility of this algorithm, a detailed theory model and a simulation analysis are given, and an experiment is implemented. As a result, a static-strain resolution of 0.9 nε under laboratory environment condition is achieved, showing a higher resolution than the traditional cross-correlation method.
The static polarizability and second hyperpolarizability of fullerenes and carbon nanotubes
Jensen, L; Astrand, PO; Mikkelsen, KV
2004-01-01
Utilizing a point-dipole interaction model, we present an investigation of the static polarizability and second hyperpolarizability of fullerenes and carbon nanotubes by varying their structure. The following effects are investigated: (1) the length dependence of the components of the static
International Nuclear Information System (INIS)
Masili, Mauro; Groote, J.J. de
2004-01-01
Using a model potential representation combined with a variationally stable method, we present a precise calculation of the electric dipole polarizabilities of the sodium negative ion (Na - ). The effective two-electron eigensolutions for Na - are obtained from a hyperspherical coupled-channel calculation. This approach allows efficient error control and insight into the system's properties through one-dimensional potential curves. Our result of 1018.3 a.u. for the static dipole polarizability is in agreement with previous calculations and supports our results for the dynamic polarizability, which has scarcely been investigated hitherto
Comparison of self-consistent calculations of the static polarizability of atoms and molecules
International Nuclear Information System (INIS)
Moullet, I.; Martins, J.L.
1990-01-01
The static dipole polarizabilities and other ground-state properties of H, H 2 , He, Na, and Na 2 are calculated using five different self-consistent schemes: Hartree--Fock, local spin density approximation, Hartree--Fock plus local density correlation, self-interaction-corrected local spin density approximation, and Hartree--Fock plus self-interaction-corrected local density correlation. The inclusion of the self-interaction corrected local spin density approximation in the Hartree--Fock method improves dramatically the calculated dissociation energies of molecules but has a small effect on the calculated polarizabilities. Correcting the local spin density calculations for self-interaction effects improves the calculated polarizability in the cases where the local spin density results are mediocre, and has only a small effect in the cases where the local spin density values are in reasonable agreement with experiment
Indian Academy of Sciences (India)
Home; Journals; Proceedings – Mathematical Sciences; Volume 123; Issue 4. Third Order Trace Formula. Arup Chattopadhyay Kalyan B Sinha. Volume 123 Issue 4 November 2013 pp 547-575. Fulltext. Click here to view fulltext PDF. Permanent link: http://www.ias.ac.in/article/fulltext/pmsc/123/04/0547-0575 ...
DEFF Research Database (Denmark)
Dalskov, Erik K.; Sauer, Stephan P. A.
1998-01-01
with coupled cluster singles and doubles amplitudes, SOPPA(CCSD), and the coupled cluster singles and doubles linear response function method, CCSDLR. The frequency dependence of the polarizabilities is given in terms of the dipole oscillator strength sum rules or Cauchy moments S(-4) and S(-6). Two basis sets...... were employed, Sadlej's medium size polarized basis set and Dunning's correlation consistent basis set of triple- quality augmented by two diffuse functions of each angular momentum (daug-cc-pVTZ). The results are compared to other theoretical results as well as to experimental values for the static...
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)
Weak-field Hall effect and static polarizability of Bloch electrons
Czech Academy of Sciences Publication Activity Database
Středa, Pavel; Jonckheere, T.
2009-01-01
Roč. 79, č. 11 (2009), 115115/1-115115/8 ISSN 1098-0121 R&D Projects: GA ČR GA202/08/0551 Institutional research plan: CEZ:AV0Z10100521 Keywords : Hall effect * magnetization * Bloch electrons electron polarizability * electron polarizability Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.475, year: 2009
International Nuclear Information System (INIS)
Sjoeberg, Daniel
2009-01-01
We present four variational principles for the electric and magnetic polarizabilities for a structure consisting of anisotropic media with perfect electric conductor (PEC) inclusions. From these principles, we derive monotonicity results and upper and lower bounds on the electric and magnetic polarizabilities. When computing the polarizabilities numerically, the bounds can be used as error bounds. The variational principles demonstrate important differences between electrostatics and magnetostatics when PEC bodies are present.
Third order transfer matrix elements of octopoles
International Nuclear Information System (INIS)
Heck, D.
1976-04-01
The matrix elements of the third order transport matrices for electrostatic and magnetic octopoles are derived. They are needed in ion optical calculations, if octopoles are used as correctors of image aberrations. (orig.) [de
Tunable Optofluidic Third Order DFB Dye Laser
DEFF Research Database (Denmark)
Gersborg-Hansen, Morten; Kristensen, Anders
2007-01-01
We present a low-threshold polymer-based nanofluidic dye laser. By employing a third order DFB laser resonator, we demonstrate a threshold fluence of ~7 muJ/mm2 and a tunability of 45 nm using a single laser dye......We present a low-threshold polymer-based nanofluidic dye laser. By employing a third order DFB laser resonator, we demonstrate a threshold fluence of ~7 muJ/mm2 and a tunability of 45 nm using a single laser dye...
Optofluidic third order distributed feedback dye laser
DEFF Research Database (Denmark)
Gersborg-Hansen, Morten; Kristensen, Anders
2006-01-01
This letter describes the design and operation of a polymer-based third order distributed feedback (DFB) microfluidic dye laser. The device relies on light confinement in a nanostructured polymer film where an array of nanofluidic channels is filled by capillary action with a liquid dye solution...... which has a refractive index lower than that of the polymer. In combination with a third order DFB grating, formed by the array of nanofluidic channels, this yields a low threshold for lasing. The laser is straightforward to integrate on lab-on-a-chip microsystems where coherent, tunable light...
Basis Properties of Third Order Magic Squares
Indian Academy of Sciences (India)
Home; Journals; Resonance – Journal of Science Education; Volume 11; Issue 9. Basis Properties of Third Order Magic Squares. Shailesh A Shirali. Classroom Volume 11 Issue 9 September 2006 pp 79-89. Fulltext. Click here to view fulltext PDF. Permanent link: http://www.ias.ac.in/article/fulltext/reso/011/09/0079-0089 ...
Sequence Classification Using Third-Order Moments
DEFF Research Database (Denmark)
Troelsgaard, Rasmus; Hansen, Lars Kai
2017-01-01
. The proposed method provides lower computational complexity at classification time than the usual likelihood-based methods. In order to demonstrate the properties of the proposed method, we perform classification of both simulated data and empirical data from a human activity recognition study.......Model-based classification of sequence data using a set of hidden Markov models is a well-known technique. The involved score function, which is often based on the class-conditional likelihood, can, however, be computationally demanding, especially for long data sequences. Inspired by recent...... theoretical advances in spectral learning of hidden Markov models, we propose a score function based on third-order moments. In particular, we propose to use the Kullback-Leibler divergence between theoretical and empirical third-order moments for classification of sequence data with discrete observations...
Static electric dipole polarizabilities of An5+/6+ and AnO2+/2+ (An = U, Np, and Pu) ions
International Nuclear Information System (INIS)
Parmar, Payal; Peterson, Kirk A.; Clark, Aurora E.
2014-01-01
The parallel components of static electric dipole polarizabilities have been calculated for the lowest lying spin-orbit states of the penta- and hexavalent oxidation states of the actinides (An) U, Np, and Pu, in both their atomic and molecular diyl ion forms (An 5+/6+ and AnO 2 +/2+ ) using the numerical finite-field technique within a four-component relativistic framework. The four-component Dirac-Hartree-Fock method formed the reference for MP2 and CCSD(T) calculations, while multireference Fock space coupled-cluster (FSCC), intermediate Hamiltonian Fock space coupled-cluster (IH-FSCC) and Kramers restricted configuration interaction (KRCI) methods were used to incorporate additional electron correlation. It is observed that electron correlation has significant (∼5 a.u. 3 ) impact upon the parallel component of the polarizabilities of the diyls. To the best of our knowledge, these quantities have not been previously reported and they can serve as reference values in the determination of various electronic and response properties (for example intermolecular forces, optical properties, etc.) relevant to the nuclear fuel cycle and material science applications. The highest quality numbers for the parallel components (α zz ) of the polarizability for the lowest Ω levels corresponding to the ground electronic states are (in a.u. 3 ) 44.15 and 41.17 for UO 2 + and UO 2 2+ , respectively, 45.64 and 41.42 for NpO 2 + and NpO 2 2+ , respectively, and 47.15 for the PuO 2 + ion
Transit time for third order resonance extraction
Pullia, M
1996-01-01
An important spin-off from accelerators is the use of synchrotrons for cancer therapy. A precise control of the extraction from the synchrotron is needed to satisfy the medical specifications and this has led to a renewed interest in the basic theory of third-order resonance extraction. In the present paper, a complete description of the transit time in the resonance (the time between a particle becoming unstable and reaching the electrostatic septum) is developed as a basis for future work predicting spill shapes and the influence of power supply ripple. The transit time is evaluated for constant tune and for a slowly varying tune. Both cases are subdivided into particles that start close simulation and are shown to be correct to within a few percent.
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.
Transposes, L-Eigenvalues and Invariants of Third Order Tensors
Qi, Liqun
2017-01-01
Third order tensors have wide applications in mechanics, physics and engineering. The most famous and useful third order tensor is the piezoelectric tensor, which plays a key role in the piezoelectric effect, first discovered by Curie brothers. On the other hand, the Levi-Civita tensor is famous in tensor calculus. In this paper, we study third order tensors and (third order) hypermatrices systematically, by regarding a third order tensor as a linear operator which transforms a second order t...
Maidur, Shivaraj R.; Jahagirdar, Jitendra R.; Patil, Parutagouda Shankaragouda; Chia, Tze Shyang; Quah, Ching Kheng
2018-01-01
We report synthesis, characterizations, structure-property relationships, and third-order nonlinear optical studies for two new chalcone derivatives, (2E)-1-(anthracen-9-yl)-3-(4-bromophenyl)prop-2-en-1-one (Br-ANC) and (2E)-1-(anthracen-9-yl)-3-(4-chlorophenyl)prop-2-en-1-one (Cl-ANC). These derivatives were crystallized in the centrosymmetric monoclinic P21/c crystal structure. The intermolecular interactions of both the crystals were visualized by Hirshfeld surface analyses (HSA). The crystals are thermally stable up to their melting points (180.82 and 191.16 °C for Cl-ANC and Br-ANC, respectively). The geometry optimizations, FT-IR spectra, 1H and 13C NMR spectra, electronic absorption spectra, electronic transitions, and HOMO-LUMO energy gaps were studied by Density Functional Theory (DFT) at B3LYP/6-311+G(d, p) level. The theoretical results provide excellent agreement with experimental findings. The electric dipole moments, static polarizabilities, molecular electrostatic potentials (MEP) and global chemical reactivity descriptors (GCRD) were also theoretically computed. The materials exhibited good nonlinear absorption (NLA), nonlinear refraction (NLR) and optical limiting (OL) behavior under diode-pumped solid-state (DPSS) continuous wave (CW) laser excitation (532 nm and 200 mW). The NLO parameters such as NLA coefficient (β∼10-5 cmW-1), NLR index (n2∼10-10 cm2 W-1) and third-order NLO susceptibilities (χ(3) ∼10-7 esu) were measured. Further, we estimated one-photon and two-photon figures of merit, which satisfy the demands (W > 1 and T < 1) for all-optical switching. Thus, the present chalcone derivatives with anthracene moiety are potential materials for OL and optical switching applications.
International Nuclear Information System (INIS)
Safronova, M. S.; Mitroy, J.; Clark, Charles W.; Kozlov, M. G.
2015-01-01
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
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.
Energy Technology Data Exchange (ETDEWEB)
Brown, Karl
1998-10-28
TRANSPORT has been in existence in various evolutionary versions since 1963. The present version of TRANSPORT is a first-, second-, and third-order matrix multiplication computer program intended for the design of static-magnetic beam transport systems.
Jensen, L; Astrand, PO; Mikkelsen, KV
An atomic dipole interaction model has been used for calculating the second hyperpolarizability of carbon nanotubes on a length scale up to 75 nm. It is demonstrated that an atomistic representation of mesoscale systems such as nanotubes can be used to obtain a cubic response property up to a size
Some third order rotatable designs in five dimensions | Mutiso | East ...
African Journals Online (AJOL)
... performed according to our dimensional designs need not be discarded. These deisgns require a smaller number of points than most of the available five dimensional third order rotatable designs. Keywords: third order; rotatable designs; four dimensions; five dimensions; sequential > East African Journal of Statistics Vol.
Superintegrable systems with third-order integrals of motion
Energy Technology Data Exchange (ETDEWEB)
Marquette, Ian [Departement de physique et Centre de recherche mathematiques, Universite de Montreal, CP 6128, Succursale Centre-Ville, Montreal, Quebec H3C 3J7 (Canada); Winternitz, Pavel [Departement de mathematiques et de statistique et Centre de recherche mathematiques, Universite de Montreal, CP 6128, Succursale Centre-Ville, Montreal, Quebec H3C 3J7 (Canada)], E-mail: ian.marquette@umontreal.ca, E-mail: wintern@CRM.UMontreal.CA
2008-08-01
Two-dimensional superintegrable systems with one third-order and one lower order integral of motion are reviewed. The fact that Hamiltonian systems with higher order integrals of motion are not the same in classical and quantum mechanics is stressed. New results on the use of classical and quantum third-order integrals are presented in sections 5 and 6.
Expressions for third-order aberration theory for holographic images
Indian Academy of Sciences (India)
established aberration theory in the case of conventional optical elements. It was Meier. [1] who pioneered third-order aberration theory for applications in holography. There are reports in the literature contrary to Meier's results, e.g.,. (i) Smith [2] recalculated third-order aberration on the lines of Meier and tabulated his.
Embedded solitons in the third-order nonlinear Schroedinger equation
Energy Technology Data Exchange (ETDEWEB)
Pal, Debabrata; Ali, Sk Golam; Talukdar, B [Department of Physics, Visva-Bharati University, Santiniketan 731235 (India)], E-mail: binoy123@bsnl.in
2008-06-15
We work with a sech trial function with space-dependent soliton parameters and envisage a variational study for the nonlinear Schoedinger (NLS) equation in the presence of third-order dispersion. We demonstrate that the variational equations for pulse evolution in this NLS equation provide a natural basis to derive a potential model which can account for the existence of a continuous family of embedded solitons supported by the third-order NLS equation. Each member of the family is parameterized by the propagation velocity and co-efficient of the third-order dispersion.
Third order Lie map for the sextupole magnets
International Nuclear Information System (INIS)
Lu Jianqin
2001-01-01
Sextupole magnets are usually used in beam analyzing systems with high resolving power, micro-beam systems and storage rings of high energy accelerators. It is well known that sextupoles are equivalent to the drift spaces under first order approximation. Therefore, this kind of optical elements is often used to correct the second order aberrations of beam optics systems. When it is necessary to calculate the third order aberrations of a system, or to correct the third order aberrations with octupole magnets, one should know the analytical expressions of the third order terms of sextupoles. Lie algebraic methods were used in the analysis of relativistic particle trajectories in the sextupole magnets, and the solutions of third order approximation in the six dimensional phase spaces were obtained
Oscillation criteria for third order delay nonlinear differential equations
Directory of Open Access Journals (Sweden)
E. M. Elabbasy
2012-01-01
via comparison with some first differential equations whose oscillatory characters are known. Our results generalize and improve some known results for oscillation of third order nonlinear differential equations. Some examples are given to illustrate the main results.
Dynamics of platicons due to third-order dispersion
Lobanov, Valery E.; Cherenkov, Artem V.; Shitikov, Artem E.; Bilenko, Igor A.; Gorodetsky, Michael L.
2017-07-01
Dynamics of platicons caused by the third-order dispersion is studied. It is shown that under the influence of the third-order dispersion platicons obtain angular velocity depending both on dispersion and on detuning value. A method of tuning of platicon associated optical frequency comb repetition rate is proposed. Contribution to the Topical Issue "Theory and Applications of the Lugiato-Lefever Equation", edited by Yanne K. Chembo, Damia Gomila, Mustapha Tlidi, Curtis R. Menyuk.
Third-order ion trajectory calculations of Wien filters
Sakurai, T.; Toyoda, M.; Hayashibara, H.; Matsuo, T.
1995-08-01
Three-dimensional ion trajectories in Wien filters were calculated in a third-order approximation. The results were expressed as a total transfer matrix with aberration coefficients. Two-dimensional image shapes at an image plane were simulated by using these results. Focusing properties of the systems with a homogeneous Wien filter and a stigmatic Wien filter were investigated as examples. Third-order aberration coefficients of the system were calculated and two-dimensional image shapes were pictorially estimated. The method for evaluating the ion optical properties of Wien filter systems was developed.
Third-Order Matching in the Polymorphic Lambda Calculus
Springintveld, J.
We show that it is decidable whether a third-order matching problem in the polymorphic lambda calculus has a solution. The proof is constructive in the sense that an algorithm can be extracted from it that, given such a problem, returns a substitution if it has a solution and fail otherwise.
Computational studies of third-order nonlinear optical properties of ...
Indian Academy of Sciences (India)
Anuj Kumar
2017-06-20
Jun 20, 2017 ... Other important molecular properties like rotational constant, zero-point vibrational energy, total ... molecules offer great potential for use in third-order. NLO devices [1], thus stimulating the research of ... of useful materials and devices. In the present communication, we report theoretically evaluated NLO ...
Expressions for third-order aberration theory for holographic images
Indian Academy of Sciences (India)
Expressions for third-order aberration theory for holographic images. S K TRIPATHY and S ANANDA RAO. Department of Physics, Jagannath Institute for Technology and Management,. Parlakhemundi 761 200, India. Email: sukantatripathy@sify.com. MS received 14 September 2001; revised 5 August 2002. Abstract.
MPDATA: Third-order accuracy for variable flows
Waruszewski, Maciej; Kühnlein, Christian; Pawlowska, Hanna; Smolarkiewicz, Piotr K.
2018-04-01
This paper extends the multidimensional positive definite advection transport algorithm (MPDATA) to third-order accuracy for temporally and spatially varying flows. This is accomplished by identifying the leading truncation error of the standard second-order MPDATA, performing the Cauchy-Kowalevski procedure to express it in a spatial form and compensating its discrete representation-much in the same way as the standard MPDATA corrects the first-order accurate upwind scheme. The procedure of deriving the spatial form of the truncation error was automated using a computer algebra system. This enables various options in MPDATA to be included straightforwardly in the third-order scheme, thereby minimising the implementation effort in existing code bases. Following the spirit of MPDATA, the error is compensated using the upwind scheme resulting in a sign-preserving algorithm, and the entire scheme can be formulated using only two upwind passes. Established MPDATA enhancements, such as formulation in generalised curvilinear coordinates, the nonoscillatory option or the infinite-gauge variant, carry over to the fully third-order accurate scheme. A manufactured 3D analytic solution is used to verify the theoretical development and its numerical implementation, whereas global tracer-transport benchmarks demonstrate benefits for chemistry-transport models fundamental to air quality monitoring, forecasting and control. A series of explicitly-inviscid implicit large-eddy simulations of a convective boundary layer and explicitly-viscid simulations of a double shear layer illustrate advantages of the fully third-order-accurate MPDATA for fluid dynamics applications.
A new third order rotatable design in five dimensions through ...
African Journals Online (AJOL)
Experiments of this kind could be widely applicable in human medicine, veterinary medicine, agriculture and in general, product research-innovation development for optimum resource utilisation based industrialisation process in line with the Kenya Vision 2030. In this paper, a third order rotatable design in five dimensions ...
Classification of third-order symmetric Lorentzian manifolds
Galaev, Anton S.
2014-01-01
Third-order symmetric Lorentzian manifolds, i.e. Lorentzian manifold with zero third derivative of the curvature tensor, are classified. These manifolds are exhausted by a special type of pp-waves, they generalize Cahen-Wallach spaces and second-order symmetric Lorentzian spaces.
Some Third Order Rotatable Designs In Six Dimensions | Mutiso ...
African Journals Online (AJOL)
In agriculture and science we observe what happens, based on these observations form a theory as to what may be true; test the theory by further ... Already in the literature we have third order rotatable designs in five dimensions or factors but there is no mathematical formula of their sequential construction like we have for ...
Expressions for third-order aberration theory for holographic images
Indian Academy of Sciences (India)
Expressions for third-order aberration in the reconstructed wave front of point objects are established by Meier. But Smith, Neil Mohon, Sweatt independently reported that their results differ from that of Meier. We found that coefﬁcients for spherical aberration, astigmatism, tally with Meier's while coefﬁcients for distortion and ...
Constructing higher-order hydrodynamics: The third order
Grozdanov, Sašo; Kaplis, Nikolaos
2016-03-01
Hydrodynamics can be formulated as the gradient expansion of conserved currents in terms of the fundamental fields describing the near-equilibrium fluid flow. In the relativistic case, the Navier-Stokes equations follow from the conservation of the stress-energy tensor to first order in derivatives. In this paper, we go beyond the presently understood second-order hydrodynamics and discuss the systematization of obtaining the hydrodynamic expansion to an arbitrarily high order. As an example of the algorithm that we present, we fully classify the gradient expansion at third order for neutral fluids in four dimensions, thus finding the most general next-to-leading-order corrections to the relativistic Navier-Stokes equations in curved space-time. In doing so, we list 20 new transport coefficient candidates in the conformal case and 68 in the nonconformal case. As we do not consider any constraints that could potentially arise from the local entropy current analysis, this is the maximal possible set of neutral third-order transport coefficients. To investigate the physical implications of these new transport coefficients, we obtain the third-order corrections to the linear dispersion relations that describe the propagation of diffusion and sound waves in relativistic fluids. We also compute the corrections to the scalar (spin-2) two-point correlation function of the third-order stress-energy tensor. Furthermore, as an example of a nonlinear hydrodynamic flow, we calculate the third-order corrections to the energy density of a boost-invariant Bjorken flow. Finally, we apply our field theoretic results to the N =4 supersymmetric Yang-Mills fluid at infinite 't Hooft coupling and an infinite number of colors to find the values of five new linear combinations of the conformal transport coefficients.
Brown's TRANSPORT up to third order aberration by artificial intelligence
International Nuclear Information System (INIS)
Xia Jiawen; Xie Xi; Qiao Qingwen
1991-01-01
Brown's TRANSPORT is a first and second order matrix multiplication computer program intended for the design of accelerator beam transport systems, neglecting the third order aberration. Recently a new method was developed to derive analytically any order aberration coefficients of general charged particle optic system, applicable to any practical systems, such as accelerators, electron microscopes, lithographs, etc., including those unknown systems yet to be invented. An artificial intelligence program in Turbo Prolog was implemented on IBM-PC 286 or 386 machine to generate automatically the analytical expression of any order aberration coefficients of general charged particle optic system. Based on this new method and technique, Brown's TRANSPORT is extended beyond the second order aberration effects by artificial intelligence, outputing automatically all the analytical expressions up to the third order aberration coefficients
Third-order-harmonic generation in coherently spinning molecules
Prost, E.; Zhang, H.; Hertz, E.; Billard, F.; Lavorel, B.; Bejot, P.; Zyss, Joseph; Averbukh, Ilya Sh.; Faucher, O.
2017-10-01
The rotational Doppler effect occurs when circularly polarized light interacts with a rotating anisotropic material. It is manifested by the appearance of a spectral shift ensuing from the transfer of angular momentum and energy between radiation and matter. Recently, we reported terahertz-range rotational Doppler shifts produced in third-order nonlinear optical conversion [O. Faucher et al., Phys. Rev. A 94, 051402(R) (2016), 10.1103/PhysRevA.94.051402]. The experiment was performed in an ensemble of coherently spinning molecules prepared by a short laser pulse exhibiting a twisted linear polarization. The present work provides an extensive analysis of the rotational Doppler effect in third-order-harmonic generation from spinning linear molecules. The underlying physics is investigated both experimentally and theoretically. The implication of the rotational Doppler effect in higher-order processes like high-order-harmonic generation is discussed.
Brown's transport up to third order aberration by artificial intelligence
International Nuclear Information System (INIS)
Xia Jiawen; Xie Xi; Qiao Qingwen
1992-01-01
Brown's TRANSPORT is a first and second order matrix multiplication computer program intended for the design of accelerator beam transport systems, neglecting the third order aberration. Recently a new method was developed to derive analytically any order aberration coefficients of general charged particle optic system, applicable to any practical systems, such as accelerators, electron microscopes, lithographs, including those unknown systems yet to be invented. An artificial intelligence program in Turbo Prolog was implemented on IBM-PC 286 or 386 machine to generate automatically the analytical expression of any order aberration coefficients of general charged particle optic system. Based on this new method and technique, Brown's TRANSPORT is extended beyond the second order aberration effect by artificial intelligence, outputting automatically all the analytical expressions up to the third order aberration coefficients
A memristor-based third-order oscillator: beyond oscillation
Talukdar, Abdul Hafiz Ibne
2012-10-06
This paper demonstrates the first third-order autonomous linear time variant circuit realization that enhances parametric oscillation through the usage of memristor in conventional oscillators. Although the output has sustained oscillation, the linear features of the conventional oscillators become time dependent. The poles oscillate in nonlinear behavior due to the oscillation of memristor resistance. The mathematical formulas as well as SPICE simulations are introduced for the memristor-based phase shift oscillator showing a great matching.
A memristor-based third-order oscillator: beyond oscillation
Talukdar, A.; Radwan, A. G.; Salama, K. N.
2011-09-01
This paper demonstrates the first third-order autonomous linear time variant circuit realization that enhances parametric oscillation through the usage of memristor in conventional oscillators. Although the output has sustained oscillation, the linear features of the conventional oscillators become time dependent. The poles oscillate in nonlinear behavior due to the oscillation of memristor resistance. The mathematical formulas as well as SPICE simulations are introduced for the memristor-based phase shift oscillator showing a great matching.
Third-order susceptibility of gold for ultrathin layers
DEFF Research Database (Denmark)
Lysenko, Oleg; Bache, Morten; Lavrinenko, Andrei
2016-01-01
This Letter presents an experimental study of nonlinear plasmonic effects in gold-stripe waveguides. The optical characterization is performed by a picosecond laser and reveals two nonlinear effects related to propagation of long-range surface plasmon polaritons: nonlinear power transmission...... of plasmonic modes and spectral broadening of plasmonic modes. The experimental values of the third-order susceptibility of the gold layers are extracted. They exhibit a clear dependence on layer thickness. (C) 2016 Optical Society of America...
Third order aberration theory of double Wien filters
Ioanoviciu, D.; Tsuno, K.; Martinez, G.
2004-11-01
The second and the third order aberration theory for a double Wien filter have been analytically developed. A new second order aberration-free condition is found at the image plane of the second filter. This condition is met when b2=-1/4, e2=-1/2, and b3-e3=-1/8, where b2=B2R/B1, e2=E2R/E1, b3=B3R2/B1, and e3=E3R2/E1. Here, R is the cyclotron radius and E1, B1, E2, B2, E3, and B3 are the dipole, quadrupole, and hexapole components of electric and magnetic fields, respectively. This condition is different from the second order aberration-free condition for a single Wien filter, which is satisfied when b2=-3/4, e2=-1, and b3-e3=-3/8. The geometrical second order aberration-free condition has also been found, and requires that e3-b3=(m-1)/8, e2=-m/4, and b2=(1-m)/4. This last set is sufficient to satisfy the above two sets of conditions as well. Residual third order aberrations are calculated for various m. The third order aberrations at the second focus are very small when the new aberration-free condition is fulfilled.
Third-order TRANSPORT: A computer program for designing charged particle beam transport systems
International Nuclear Information System (INIS)
Carey, D.C.; Brown, K.L.; Rothacker, F.
1995-05-01
TRANSPORT has been in existence in various evolutionary versions since 1963. The present version of TRANSPORT is a first-, second-, and third-order matrix multiplication computer program intended for the design of static-magnetic beam transport systems. This report discusses the following topics on TRANSPORT: Mathematical formulation of TRANSPORT; input format for TRANSPORT; summaries of TRANSPORT elements; preliminary specifications; description of the beam; physical elements; other transformations; assembling beam lines; operations; variation of parameters for fitting; and available constraints -- the FIT command
Third-order TRANSPORT: A computer program for designing charged particle beam transport systems
Energy Technology Data Exchange (ETDEWEB)
Carey, D.C. [Fermi National Accelerator Lab., Batavia, IL (United States); Brown, K.L.; Rothacker, F. [Stanford Linear Accelerator Center, Menlo Park, CA (United States)
1995-05-01
TRANSPORT has been in existence in various evolutionary versions since 1963. The present version of TRANSPORT is a first-, second-, and third-order matrix multiplication computer program intended for the design of static-magnetic beam transport systems. This report discusses the following topics on TRANSPORT: Mathematical formulation of TRANSPORT; input format for TRANSPORT; summaries of TRANSPORT elements; preliminary specifications; description of the beam; physical elements; other transformations; assembling beam lines; operations; variation of parameters for fitting; and available constraints -- the FIT command.
Peng, Daoling; Li, Shaopeng; Peng, Liang; Gu, Feng Long; Yang, Weitao
2017-09-12
The time-dependent coupled perturbed Hartree-Fock/density-functional-theory (TDHF/TDDFT) approach has been reformulated based on nonorthogonal localized molecular orbitals (NOLMOs). Based on the NOLMO Fock equation, we have derived the corresponding NOLMO-TDHF/TDDFT equations up to the third order, and the formula for the frequency-dependent (hyper)polarizabilities has been given. Our approach has been applied to calculate both static and dynamic (hyper)polarizabilities of molecules varying from small molecules to large molecules. The NOLMO-TDHF/TDDFT approach can reproduce the reference canonical molecular orbital (CMO) results for all of our testing calculations. With the help of ongoing development of optimized local virtual molecular orbitals, the NOLMO-TDHF/TDDFT approach would be a very efficient method for large system calculations and tp achieve linear scaling.
Anisotropic Third-Order Regularization for Sparse Digital Elevation Models
Lellmann, Jan
2013-01-01
We consider the problem of interpolating a surface based on sparse data such as individual points or level lines. We derive interpolators satisfying a list of desirable properties with an emphasis on preserving the geometry and characteristic features of the contours while ensuring smoothness across level lines. We propose an anisotropic third-order model and an efficient method to adaptively estimate both the surface and the anisotropy. Our experiments show that the approach outperforms AMLE and higher-order total variation methods qualitatively and quantitatively on real-world digital elevation data. © 2013 Springer-Verlag.
Third-order theory for multi-directional irregular waves
DEFF Research Database (Denmark)
Madsen, Per A.; Fuhrman, David R.
2012-01-01
A new third-order solution for multi-directional irregular water waves in finite water depth is presented. The solution includes explicit expressions for the surface elevation, the amplitude dispersion and the vertical variation of the velocity potential. Expressions for the velocity potential...... breaks down due to singularities in the transfer functions. We analyse harmonic resonance for the case of a monochromatic short-crested wave interacting with a plane wave having a different frequency, and make long-term simulations with a high-order Boussinesq formulation in order to study the evolution...... of wave trains exposed to harmonic resonance....
Systems of conservation laws with third-order Hamiltonian structures
Ferapontov, Evgeny V.; Pavlov, Maxim V.; Vitolo, Raffaele F.
2018-02-01
We investigate n-component systems of conservation laws that possess third-order Hamiltonian structures of differential-geometric type. The classification of such systems is reduced to the projective classification of linear congruences of lines in P^{n+2} satisfying additional geometric constraints. Algebraically, the problem can be reformulated as follows: for a vector space W of dimension n+2 , classify n-tuples of skew-symmetric 2-forms A^{α } \\in Λ ^2(W) such that φ _{β γ }A^{β }\\wedge A^{γ }=0, for some non-degenerate symmetric φ.
Third-order nonlinear optical properties of GeSe2-Ga2Se3-PbI2 glasses
International Nuclear Information System (INIS)
Tang Gao; Liu Cunming; Luo Lan; Chen Wei
2010-01-01
The third-order nonlinear optical (NLO) properties of new selenium-based GeSe 2 -Ga 2 Se 3 -PbI 2 glasses have been measured using the optical Kerr effect (OKE) technique, with picosecond and femtosecond laser pulses. The 0.70GeSe 2 -0.15Ga 2 Se 3 -0.15PbI 2 glass has the largest third-order optical nonlinear susceptibility in GeSe 2 -Ga 2 Se 3 -PbI 2 glass system with χ (3) of 5.28x10 12 esu. In addition, the response time of glasses is sub-picosecond, which is predominantly associated with electron cloud. Local structure of the glasses has been identified by using Raman studies, while the origins of the observed nonlinear optical response are discussed. The [Ge(Ga)Se 4 ] tetrahedral and lone-pair electrons from highly polarizable Pb atom in glasses play an important role in enhanced NLO response. These results as well as their good chemical stability indicate that GeSe 2 -Ga 2 Se 3 -PbI 2 glasses are promising materials for photonic applications of third-order nonlinear optical signal processing.
Third-order gap plasmon based metasurfaces for visible light
DEFF Research Database (Denmark)
Deshpande, Rucha Anil; Pors, Anders; Bozhevolnyi, Sergey I.
2017-01-01
(electric field perpendicular to the plane of diffraction) being significantly better (experimentally > 20 % and theoretically > 40 %) than for the TM polarization. This difference becomes even more pronounced for the light incidence deviating from normal. Finally, we discuss possible improvements......Efficient control and manipulation of light using metasurfaces requires high fabrication accuracy that becomes progressively demanding when decreasing the operation wavelength. Considering gap surface plasmon (GSP) based metasurfaces, we demonstrate that the metasurfaces, which utilize the third......-order GSP resonance and thereby involve relatively large nanobricks, can successfully be used for efficient polarization-controlled steering of visible light. The reflection amplitude and phase maps for a 450 nm period array of 50 nm thick nanobricks placed atop a 40 nm thick silica layer supported...
New Third-Order Moments for the PBL
Canuto, V. M.; Cheng, Y.; Howard, A.; Hansen, James E. (Technical Monitor)
2000-01-01
Turbulent convection is inherently non-local and a primary condition for a successful treatment of the PBL is a reliable model of non-locality. In the dynamic equations governing the convective flux, turbulent kinetic energy, etc, non-locality enters through the third-order moments, TOMs. Since the simplest form, the so-called down gradient approximation (DGA , severely underestimates the TOMs (by up to an order of magnitude), a more physical model is needed. In 1994, an analytical model was presented which was derived directly from the dynamical equations for the TOMs. It considerably improved the DGA but was a bit cumbersome to use. Here, we present a new analytic expression for the TOMs which is considerably simpler than the 1994 expression and which at the same time yields a much better fit to the LES data.
Maidur, Shivaraj R.; Patil, Parutagouda Shankaragouda; Rao, S. Venugopal; Shkir, Mohd; Dharmaprakash, S. M.
2017-12-01
The present study reports the theoretical and experimental investigations of linear and nonlinear optical (static and dynamic) properties of 3-(4-methoxyphenyl)-1-(4-nitrophenyl)prop-2-en-1-one (MNC). The crystal structure was confirmed from powder X-ray diffraction (PXRD) analysis and evaluated the crystalline quality using high-resolution X-ray diffraction (HRXRD). Linear absorption and fluorescence spectra were recorded and the optical band gap was determined by Tauc's relation. Third-order nonlinear optical (NLO) characteristics along with optical limiting behavior were explored using the femtosecond (fs) Z-scan technique at 800 and 900 nm wavelengths (Ti: sapphire laser, 150 fs, 80 MHz). The experimental results are supported by theoretical calculations obtained from the density functional theory (DFT). The optimized geometry, linear optical absorption, HOMO-LUMO energy gap, molecular electrostatic potential (MEP), dipole moments and global chemical reactivity descriptors (GCRD) were computed by employing B3LYP/6-311+G(d) level of theory. The static and dynamic linear polarizability (α), first hyperpolarizability (β) and second hyperpolarizability (γ) components were calculated using time-dependent Hartree-Fock (TDHF) method. The computed first hyperpolarizability β(-2ω;ω,ω) at 1064 nm wavelength was found to be 55 times greater than that of urea standard. The experimental and calculated dynamic molecular second hyperpolarizabilities γ(-3ω;ω,ω,ω) are in good accordance at 800 and 900 nm wavelengths.
The axial polarizability of nucleons and nuclei
International Nuclear Information System (INIS)
Ericson, M.; Figureau, A.
1981-02-01
The part of the static nuclear axial polarizability arising from the nucleonic excitations is derived from the low energy expansion of the πN amplitude. It is shown that the contribution of the Δ intermediate state, though dominant, does not saturate the nucleonic response. A similar effect, though more pronounced, is known to occur for the magnetic susceptibility
Electromagnetic polarizabilities of hadrons
International Nuclear Information System (INIS)
Friar, J.L.
1988-01-01
Electromagnetic polarizabilities of hadrons are reviewed, after a discussion of classical analogues. Differences between relativistic and non-relativistic approaches can lead to conflicts with conventional nuclear physics sum rules and calculational techniques. The nucleon polarizabilities are discussed in the context of the non-relativistic valence quark model, which provides a good qualitative description. The recently measured pion polarizabilities are discussed in the context of chiral symmetry and quark-loop models. 58 refs., 5 figs
Testing quantum mechanics using third-order correlations
International Nuclear Information System (INIS)
Kinsler, P.
1996-01-01
Semiclassical theories similar to stochastic electrodynamics are widely used in optics. The distinguishing feature of such theories is that the quantum uncertainty is represented by random statistical fluctuations. They can successfully predict some quantum-mechanical phenomena; for example, the squeezing of the quantum uncertainty in the parametric oscillator. However, since such theories are not equivalent to quantum mechanics, they will not always be useful. Complex number representations can be used to exactly model the quantum uncertainty, but care has to be taken that approximations do not reduce the description to a hidden variable one. This paper helps show the limitations of open-quote open-quote semiclassical theories,close-quote close-quote and helps show where a true quantum-mechanical treatment needs to be used. Third-order correlations are a test that provides a clear distinction between quantum and hidden variable theories in a way analogous to that provided by the open-quote open-quote all or nothing close-quote close-quote Greenberger-Horne-Zeilinger test of local hidden variable theories. copyright 1996 The American Physical Society
Electron correlation effects in third-order densities.
Rodriguez-Mayorga, Mauricio; Ramos-Cordoba, Eloy; Feixas, Ferran; Matito, Eduard
2017-02-08
The electronic energy of a system of fermions can be obtained from the second-order reduced density matrix through the contracted Schrödinger equation or its anti-Hermitian counterpart. Both energy expressions depend on the third-order reduced density matrix (3-RDM) which is usually approximated from lower-order densities. The accuracy of these methods depends critically on the set of N-representability conditions enforced in the calculation and the quality of the approximate 3-RDM. There are no benchmark studies including most 3-RDM approximations and, thus far, no assessment of the deterioration of the approximations with correlation effects has been performed. In this paper we introduce a series of tests to assess the performance of 3-RDM approximations in a model system with varying electron correlation effects, the three-electron harmonium atom. The results of this work put forward several limitations of the currently most used 3-RDM approximations for systems with important electron correlation effects.
Stabilization of third-order bilinear systems using constant controls
Directory of Open Access Journals (Sweden)
A. E. Golubev
2014-01-01
Full Text Available This paper deals with the zero equilibrium stabilization for dynamical systems that have control input singularities. A dynamical system with scalar control input is called nonregular if the coefficient of input becomes null on a subset of the phase space that contains the origin. One of the classes of nonregular dynamical systems is represented by bilinear systems. In case of second-order bilinear systems the necessary and sufficient conditions for the zero equilibrium stabilizability are known in the literature. However, in general case the stabilization problem in the presence of control input singularities has not been solved yet.In this note we solve the problem of the zero equilibrium stabilization for the third-order bilinear dynamical systems given in a canonical form. The solution is found in the class of constant controls. The necessary and sufficient conditions are obtained for the zero equilibrium stabilizability of the bilinear systems in question.The dependence of the zero equilibrium stabilizability on system parameter values is analyzed. The general criteria of stabilizability by means of constant controls are given for the bilinear systems in question. In case when all the system parameters have nonzero values the necessary and sufficient stabilizability conditions are proved. The case when some of the parameters are equal to zero is also considered.Further research can be focused on extending the obtained results to a higher-order case of bilinear and affine dynamical systems. The solution of the considered stabilization problem should also be found not only within constant controls but also in a class of state feedbacks, particularly, in the case when stabilizing constant control does not exist.One of the potential application areas for the obtained theoretical results is automatic control of technical plants like unmanned aerial vehicles and mobile robots.
Energy Technology Data Exchange (ETDEWEB)
Silva, Pedro S. Pereira, E-mail: psidonio@pollux.fis.uc.pt [CEMDRX, Physics Department, University of Coimbra, P-3004-516 Coimbra (Portugal); El Ouazzani, Hasnaa; Pranaitis, Mindaugas [Institut des Sciences et Technologies Moléculaires d’Angers, MOLTECH ANJOU, CNRS UMR 6200, Université d’Angers, 2 Bd Lavoisier, 49045 Angers Cedex (France); Silva, Manuela Ramos [CEMDRX, Physics Department, University of Coimbra, P-3004-516 Coimbra (Portugal); Arranja, Cláudia T.; Sobral, Abilio J.F.N. [Department of Chemistry, University of Coimbra, P-3004-516 Coimbra (Portugal); Sahraoui, Bouchta [Institut des Sciences et Technologies Moléculaires d’Angers, MOLTECH ANJOU, CNRS UMR 6200, Université d’Angers, 2 Bd Lavoisier, 49045 Angers Cedex (France); Paixão, José A. [CEMDRX, Physics Department, University of Coimbra, P-3004-516 Coimbra (Portugal)
2014-01-15
Highlights: • Synthesis and structure of 6-aminoquinolinium iodide monohydrate is reported. • UV–vis absorption and fluorescence spectra are reported. • SHG and THG signals measured with the Maker fringes technique. • Hyperpolarizabilities calculated with the DFT and MP2 methods. • Behaviour of hybrid functionals corrected with ESP charges. - Abstract: A new semi-organic compound, 6-aminoquinolinium iodide monohydrate (I), has been synthesized and characterized by single crystal X-ray diffraction, UV–vis absorption and fluorescence spectroscopy and nonlinear optical (NLO) measurements. The second- and third-order NLO responses were investigated with the second- and third-harmonic Maker fringes techniques, carried out on thin films at a fundamental wavelength of 1064 nm. From the molecular structure, the molecular hyperpolarizability tensors were determined with density functional theory and second-order Møller–Plesset perturbation method. The second- and third-order susceptibility tensors of the reported crystal were evaluated using the oriented gas model with the Lorenz–Lorentz and the Wortmann–Bishop local-field corrections. The calculations using the Wortmann–Bishop local-field were able to reproduce the correct order of magnitude of the experimental third-order susceptibilities. The value of χ{sup (3)} obtained by summing the effective third-order polarizability calculated for the asymmetric unit surrounded by ESP-derived charges have also the same order of magnitude of the experimental.
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).
Evolution of optical pulses in the presence of third-order dispersion
Indian Academy of Sciences (India)
of third-order dispersion experience corruption [2]. This appears to be the main reason to have in the literature a detailed theoretical study [3] for solving (2). The third-order dispersion in (2) perturbs the soliton of (1). The parameter β is a mea- sure of this perturbation. The main theoretical method for studying the perturbed.
Yang, Lin; Guo, Peng; Yang, Aiying; Qiao, Yaojun
2018-02-01
In this paper, we propose a blind third-order dispersion estimation method based on fractional Fourier transformation (FrFT) in optical fiber communication system. By measuring the chromatic dispersion (CD) at different wavelengths, this method can estimation dispersion slope and further calculate the third-order dispersion. The simulation results demonstrate that the estimation error is less than 2 % in 28GBaud dual polarization quadrature phase-shift keying (DP-QPSK) and 28GBaud dual polarization 16 quadrature amplitude modulation (DP-16QAM) system. Through simulations, the proposed third-order dispersion estimation method is shown to be robust against nonlinear and amplified spontaneous emission (ASE) noise. In addition, to reduce the computational complexity, searching step with coarse and fine granularity is chosen to search optimal order of FrFT. The third-order dispersion estimation method based on FrFT can be used to monitor the third-order dispersion in optical fiber system.
Adjustable third-order nonlinear optical properties of the spin coating phenoxazinium–PMMA films
International Nuclear Information System (INIS)
Miao, Jia-Tao; Sun, Ru; Yan, Bao-Long; Wu, Xing-Zhi; Song, Ying-Lin; Lu, Jian-Mei; Ge, Jian-Feng
2014-01-01
The third-order nonlinear optical properties of spin coating poly(methyl methacrylate) films doped with 3,7-bis(diethylamino)phenoxazin-5-ium chloride (1) are reported. The third-order nonlinear optical properties were tested by Z-scan technology with nanosecond laser beam at 532 nm. The third-order nonlinear absorptions change from reverse saturation absorption to saturation absorption with increasing percentage of the phenoxazinium dye in the poly(methyl methacrylate) film. The different forms of the spin coating films were obtained by atomic force microscopy and transmission electron microscope, and the different aggregation phenomenon of the phenoxazinium in the films can explain the adjustable third-order nonlinear absorption phenomena. Moreover, large third-order nonlinear optical susceptibilities (up to 10 −7 esu) and high second hyperpolarizabilities (up to 10 −28 esu) are found with these films. The results indicate that the phenoxazinium dye is the potential material for the third-order nonlinear optical application. - Highlights: • Third-order NLO properties of the phenoxazinium doped PMMA films were obtained. • Reverse saturated absorption changes to saturated absorption by the different percentage of phenoxazinium in the PMMA films. • Different states of films were obtained
OTRA based second and third order sinusoidal oscillators and their phase noise performance
Komanapalli, Gurumurthy; Pandey, Neeta; Pandey, Rajeshwari
2017-07-01
In this paper operational transresistance amplifier (OTRA) based second and third order sinusoidal oscillators are proposed. The proposed second order oscillator is designed using single OTRA based Sallen Key low pass filter structure and third order oscillator is obtained by cascading three low pass filters and placing in a loop. The non-ideality and phase noise analyses of the circuits are also presented with necessary mathematical formulations. Workability of the proposed oscillators are verified through PSPICE simulations using 0.18µm AGILENT CMOS process parameters. The total harmonic distortion (THD) for proposed second order and third order oscillators are found as 3.27% and 0.631% respectively.
International Nuclear Information System (INIS)
Zuo, Yanlei; Zhou, Kainan; Wu, Zhaohui; Wang, Xiao; Xie, Na; Su, Jingqin; Zeng, Xiaoming
2016-01-01
It is necessary to eliminate third-order dispersion to acquire an ultrashort pulse of less than 30 fs. We demonstrate for the first time, to the best of our knowledge, the alignment of a petawatt-class laser compressor using the equiphase lines in the spatial and spectral interference patterns. Third-order dispersion has been completely eliminated and a Fourier-transform-limited pulsewidth of 19.6 fs has been approached. (letter)
On the use of pseudostates to calculate molecular polarizabilities
Energy Technology Data Exchange (ETDEWEB)
Jones, Marc; Tennyson, Jonathan [Department of Physics and Astronomy, University College London, Gower St, London WC1E 6BT (United Kingdom)
2010-02-28
The polarizability of a molecule is an intrinsic property which is important for a large variety of problems. However, determining reliable values for these polarizabilities is not straightforward: for instance the standard sum over states formulation of the problem does not converge because of the need to include not only many excited states but also to allow for contributions from the continuum. Here a formulation of this technique is given which uses pseudostates to allow for physical and continuum states otherwise omitted from the expansion. The pseudostates are represented by even-tempered expansions of Gaussian-type orbitals at the molecular centre-of-mass. The method is tested for LiH, Li{sub 2}, water and CO molecules. For LiH and CO, calculations for the polarizability of low-lying excited states are presented including that for the A {sup 3}PI state of CO, whose polarizability appears not to have been previously determined. It is suggested that the use of pseudostates provides a straightforward method of calculating static polarizabilities of molecules in both ground and excited electronic states. The extension of the method to the calculation of dynamic polarizabilities is discussed.
Quantum Gravitational Force Between Polarizable Objects
Ford, L. H.; Hertzberg, Mark P.; Karouby, J.
2016-04-01
Since general relativity is a consistent low energy effective field theory, it is possible to compute quantum corrections to classical forces. Here we compute a quantum correction to the gravitational potential between a pair of polarizable objects. We study two distant bodies and compute a quantum force from their induced quadrupole moments due to two-graviton exchange. The effect is in close analogy to the Casimir-Polder and London-van der Waals forces between a pair of atoms from their induced dipole moments due to two photon exchange. The new effect is computed from the shift in vacuum energy of metric fluctuations due to the polarizability of the objects. We compute the potential energy at arbitrary distances compared to the wavelengths in the system, including the far and near regimes. In the far distance, or retarded, regime, the potential energy takes on a particularly simple form: V (r )=-3987 ℏc G2α1 Sα2 S/(4 π r11) , where α1 S , α2 S are the static gravitational quadrupole polarizabilities of each object. We provide estimates of this effect.
Directory of Open Access Journals (Sweden)
K. S. Mahomed
2013-01-01
Full Text Available The relationship between first integrals of submaximal linearizable third-order ordinary differential equations (ODEs and their symmetries is investigated. We obtain the classifying relations between the symmetries and the first integral for submaximal cases of linear third-order ODEs. It is known that the maximum Lie algebra of the first integral is achieved for the simplest equation and is four-dimensional. We show that for the other two classes they are not unique. We also obtain counting theorems of the symmetry properties of the first integrals for these classes of linear third-order ODEs. For the 5 symmetry class of linear third-order ODEs, the first integrals can have 0, 1, 2, and 3 symmetries, and for the 4 symmetry class of linear third-order ODEs, they are 0, 1, and 2 symmetries, respectively. In the case of submaximal linear higher-order ODEs, we show that their full Lie algebras can be generated by the subalgebras of certain basic integrals.
Directory of Open Access Journals (Sweden)
Hiroyuki Asada
2014-01-01
Full Text Available A third order accurate cellwise relaxation implicit Discontinuous Galerkin (DG scheme for RANS simulations using unstructured hybrid meshes is presented. A scalar parabolic equation is first examined to clarify what is really important in construction of implicit matrix to keep its diagonal dominance for the third and fourth order cellwise relaxation implicit DG schemes. In addition, discussions are given to approximated construction of implicit matrix for reducing computational cost. Then, the third order accurate cellwise relaxation implicit DG scheme for RANS simulations is successfully developed utilizing the expertise learned in the study of solving the parabolic equation. Superior spatial accuracy of the third order accurate cellwise relaxation implicit DG scheme for RANS simulations, while retaining reasonable convergence properties, is demonstrated for typical aerospace applications.
Evaluation of third order nonlinear optical parameters of CdS/PVA nanocomposite
International Nuclear Information System (INIS)
Sharma, Mamta; Tripathi, S. K.
2015-01-01
CdS nanoparticles dispersed in PVA are prepared by Chemical method at room temperature. The nonlinear optical parameters such as nonlinear absorption (β), nonlinear refractive index (n 2 ) and nonlinear susceptibility (χ 3 ) are calculated for this sample by using Z-scan technique. CdS/PVA samples show the two photon absorption mechanism. The third order nonlinear susceptibility is calculated from n 2 and β and is found to be of the order of 10 −7 – 10 −8 m 2 /V 2 . The larger value of third order nonlinear susceptibility is due to dielectric and quantum confinement effect
Mixed convection peristaltic flow of third order nanofluid with an induced magnetic field.
Directory of Open Access Journals (Sweden)
Saima Noreen
Full Text Available This research is concerned with the peristaltic flow of third order nanofluid in an asymmetric channel. The governing equations of third order nanofluid are modelled in wave frame of reference. Effect of induced magnetic field is considered. Long wavelength and low Reynolds number situation is tackled. Numerical solutions of the governing problem are computed and analyzed. The effects of Brownian motion and thermophoretic diffusion of nano particles are particularly emphasized. Physical quantities such as velocity, pressure rise, temperature, induced magnetic field and concentration distributions are discussed.
Design of third-order uniform acceleration and deceleration trajectory based on Simulink StateFlow
Yang, Xudong; Wang, Song
2017-12-01
In order to improve the movement accuracy of the robot, let the movement of the robot trajectory smoother, we design a third-order uniform acceleration / deceleration trajectory based on the Jerk value. Through the establishment of the mathematical model of the trajectory, combined with the logic control algorithm, constituted the core of the trajectory control. Finally, the StateFlow toolbox in Simulink as the carrier. Using the state module in StateFlow combined with the logic control conversion module, the third-order uniform acceleration and deceleration trajectory design is realized.
Dipole (hyper)polarizabilities of neutral silver clusters
Jorge, Francisco E.; de Macedo, Luiz G. M.
2016-12-01
At the Douglas-Kroll-Hess (DKH) level, the B3PW91 functional along with the all-electron relativistic basis sets of valence triple and quadruple zeta qualities are used to determine the structure, stability, and electronic properties of the small silver clusters (Agn, n ⩽ 7). The results presented in this study are in good agreement with the experimental data and theoretical values obtained at a higher level of theory from the literature. Static polarizability and hyperpolarizability are also reported. It is verified that the mean dipole polarizability per atom exhibits an odd-even oscillation and that the polarizability anisotropy is directly related to the cluster shape. In this article, the first study of hyperpolarizabilities of small silver clusters is presented. Except for the monomer, the second hyperpolarizabilities of the silver clusters are significantly larger than those of the copper clusters. Project supported by CNPq, CAPES, and FAPES (Brazilian Agencies).
Free vibration analysis of beams by using a third-order shear ...
Indian Academy of Sciences (India)
In this study, free vibration of beams with different boundary conditions is analysed within the framework of the third-order shear deformation theory. The boundary conditions of beams are satisﬁed using Lagrange multipliers. To apply the Lagrange's equations, trial functions denoting the deﬂections and the rotations of the ...
Third-order ordinary differential equations Y”' = f(x, y, y'', y′”) with ...
African Journals Online (AJOL)
We present here, in compact form, the necessary and sufficient conditions for linearization of third-order ordinary differential equations y ′′′ = f(x; y; y ′ ; y ′′ ) with maximal symmetry group via point transformation. A simple procedure to construct the point transformation using the isomorphism of the symmetry ...
An algorithm for solving initial value problems of third order ordinary ...
African Journals Online (AJOL)
Abstract. We propose an implicit multi-step method for the solution of initial value problems (IVPs) of third order ordinary differential equations (ODE) which does not require reducing the ODE to first order before solving. The development of the method is based on collocation of the differential system and interpolation of the ...
Multi-octave analog photonic link with improved second- and third-order SFDRs
Tan, Qinggui; Gao, Yongsheng; Fan, Yangyu; He, You
2018-03-01
The second- and third-order spurious free dynamic ranges (SFDRs) are two key performance indicators for a multi-octave analogy photonic link (APL). The linearization methods for either second- or third-order intermodulation distortion (IMD2 or IMD3) have been intensively studied, but the simultaneous suppression for the both were merely reported. In this paper, we propose an APL with improved second- and third-order SFDRs for multi-octave applications based on two parallel DPMZM-based sub-APLs. The IMD3 in each sub-APL is suppressed by properly biasing the DPMZM, and the IMD2 is suppressed by balanced detecting the two sub-APLs. The experiment demonstrates significant suppression ratios for both the IMD2 and IMD3 after linearization in the proposed link, and the measured second- and third-order SFDRs with the operating frequency from 6 to 40 GHz are above 91 dB ṡHz 1 / 2 and 116 dB ṡHz 2 / 3, respectively.
Evolution of optical pulses in the presence of third-order dispersion
Indian Academy of Sciences (India)
nonlinear Schrödinger (NLS) equation involving a perturbing term arising due to third- order dispersion in the medium. The perturbative effect of this higher-order dispersion causes the usual NLS soliton to emit a radiation field. As a result, the given initial pulse propagating through the fibre exhibits nonsolitonic behaviour.
Evolution of optical pulses in the presence of third-order dispersion
Indian Academy of Sciences (India)
We model the propagation of femtosecond pulses through optical fibres by a nonlinear Schrödinger (NLS) equation involving a perturbing term arising due to third-order dispersion in the medium. The perturbative effect of this higher-order dispersion causes the usual NLS soliton to emit a radiation field. As a result, the given ...
Positive Solutions for Impulsive Equations of Third Order in Banach Space
Directory of Open Access Journals (Sweden)
Cai Jingjing
2010-01-01
Full Text Available Using the fixed-point theorem, this paper is devoted to study the multiple and single positive solutions of third-order boundary value problems for impulsive differential equations in ordered Banach spaces. The arguments are based on a specially constructed cone. At last, an example is given to illustrate the main results.
Strict Monotonicity and Unique Continuation for the Third-Order Spectrum of Biharmonic Operator
Directory of Open Access Journals (Sweden)
Khalil Ben Haddouch
2012-01-01
Full Text Available We will study the spectrum for the biharmonic operator involving the laplacian and the gradient of the laplacian with weight, which we call third-order spectrum. We will show that the strict monotonicity of the eigenvalues of the operator , where , holds if some unique continuation property is satisfied by the corresponding eigenfunctions.
Impact of third-order fibre dispersion on the evolution of parabolic optical pulses
Bale, Brandon G.; Boscolo, Sonia
2010-01-01
We develop a perturbation analysis that describes the effect of third-order dispersion on the similariton pulse solution of the nonlinear Schrödinger equation in a fibre gain medium. The theoretical model predicts with sufficient accuracy the pulse structural changes induced, which are observed through direct numerical simulations.
Impact of third-order dispersion on the evolution of parabolic pulses
Boscolo, Sonia; Bale, Brandon G.
2010-06-01
We present a perturbation analysis that describes the effect of third-order dispersion on the similariton pulse solution of the nonlinear Schrödinger equation in a fibre gain medium. The theoretical model predicts with sufficient accuracy the pulse structural changes induced, which are observed through direct numerical simulations.
Third-order energy derivative corrections to the Kohn-Sham orbital ...
Indian Academy of Sciences (India)
Present approach is an extension of an efficient algorithm to compute densityfunctional based orbital reactivity indices. Various energy derivatives used to approximate orbital reactivity indices are defined within the space spanned by the orbital occupation numbers and the Kohn-Sham one-electron energies. The third-order ...
Directory of Open Access Journals (Sweden)
C.G. Ozoegwu
2016-01-01
Full Text Available The general least squares model for milling process state term is presented. A discrete map for milling stability analysis that is based on the third-order case of the presented general least squares milling state term model is first studied and compared with its third-order counterpart that is based on the interpolation theory. Both numerical rate of convergence and chatter stability results of the two maps are compared using the single degree of freedom (1DOF milling model. The numerical rate of convergence of the presented third-order model is also studied using the two degree of freedom (2DOF milling process model. Comparison gave that stability results from the two maps agree closely but the presented map demonstrated reduction in number of needed calculations leading to about 30% savings in computational time (CT. It is seen in earlier works that accuracy of milling stability analysis using the full-discretization method rises from first-order theory to second-order theory and continues to rise to the third-order theory. The present work confirms this trend. In conclusion, the method presented in this work will enable fast and accurate computation of stability diagrams for use by machinists.
Waves, conservation laws and symmetries of a third-order nonlinear ...
African Journals Online (AJOL)
user
Abstract. In this paper a less studied nonlinear partial differential equation of the third-order is under consideration. Important properties concerning advanced character such like conservation laws and the equation of continuity are given. Characteristic wave properties such like dispersion relations and both the group and ...
Third order transfer matrices for real Wien filters with homogeneous main fields
Ioanoviciu, Damaschin; Tsuno, Katsushige
2010-02-01
The determination of the ion optical aberrations of the Wien filters operated independently or in more complex mass analyzing or charged particle transport systems needs the calculation of the trajectories in a third order approximation. The trajectory calculations for crossed electric and magnetic fields generate unmanageably long formulas for the matrix elements. The reduction of the extent of the matrix elements to usable size can be reached by restricting calculations to less complex configurations as the homogeneous main fields Wien filters, which are probably the most often used crossed field velocity filters. Analytic expressions for transfer matrix elements for homogeneous main fields Wien filters were determined up to third order accuracy level. The elements of three pairs of matrices, those of entry fringing fields, those of the main fields and those of the exit fringing fields were derived for the plane of mass dispersion (radial) and for a direction normal to it (axial). The third order accuracy was kept over all the calculated contributions to the ion trajectory. The first order elements, to be multiplied by first order small quantities were calculated in a second order approximation, those of second order with a first order accuracy, while those of third order were not allowed to contain small quantities in their expressions. The matrix elements describing the ion position, trajectory slope, ion energy and mass were accounted for. In the fringing field matrix elements the effect of the electric and magnetic field boundary curvature radii were included. In a brief application, on one spectrometer geometry, the calculated matrices were used to determine the effect of third order angular aberration generated by the Wien filter alone on the resolution when the second order aberration has been cancelled.
Third order transfer matrices for real Wien filters with homogeneous main fields
International Nuclear Information System (INIS)
Ioanoviciu, Damaschin; Tsuno, Katsushige
2010-01-01
The determination of the ion optical aberrations of the Wien filters operated independently or in more complex mass analyzing or charged particle transport systems needs the calculation of the trajectories in a third order approximation. The trajectory calculations for crossed electric and magnetic fields generate unmanageably long formulas for the matrix elements. The reduction of the extent of the matrix elements to usable size can be reached by restricting calculations to less complex configurations as the homogeneous main fields Wien filters, which are probably the most often used crossed field velocity filters. Analytic expressions for transfer matrix elements for homogeneous main fields Wien filters were determined up to third order accuracy level. The elements of three pairs of matrices, those of entry fringing fields, those of the main fields and those of the exit fringing fields were derived for the plane of mass dispersion (radial) and for a direction normal to it (axial). The third order accuracy was kept over all the calculated contributions to the ion trajectory. The first order elements, to be multiplied by first order small quantities were calculated in a second order approximation, those of second order with a first order accuracy, while those of third order were not allowed to contain small quantities in their expressions. The matrix elements describing the ion position, trajectory slope, ion energy and mass were accounted for. In the fringing field matrix elements the effect of the electric and magnetic field boundary curvature radii were included. In a brief application, on one spectrometer geometry, the calculated matrices were used to determine the effect of third order angular aberration generated by the Wien filter alone on the resolution when the second order aberration has been cancelled.
Energy Technology Data Exchange (ETDEWEB)
D' silva, E.D., E-mail: deepak.dsilva@gmail.com [Department of Studies in Physics, Mangalore University, Mangalagangotri, Mangalore 574199 (India); Podagatlapalli, G. Krishna [Advanced Centre of Research in High Energy Materials (ACRHEM), University of Hyderabad, Hyderabad 500046 (India); Venugopal Rao, S., E-mail: soma_venu@yahoo.com [Advanced Centre of Research in High Energy Materials (ACRHEM), University of Hyderabad, Hyderabad 500046 (India); Dharmaprakash, S.M. [Department of Studies in Physics, Mangalore University, Mangalagangotri, Mangalore 574199 (India)
2012-11-15
Graphical abstract: Photograph and schematic representation of Z-scan experimental setup used to investigate third order nonlinear properties of the chalcone materials. Highlights: ► Br and NO{sub 2} substituted chalcone derivatives were exposed to picosecond laser pulses. ► Third-order nonlinear optical (NLO) properties were investigated. ► Compounds show promising third-order and optical limiting properties. ► These materials found suitable for electrical and optical applications. -- Abstract: In this paper we present results from the experimental study of third-order nonlinear optical (NLO) properties of three molecules of Br and NO{sub 2} substituted chalcone derivatives namely (2E)-1-(4-bromophenyl)-3-[4(methylsulfanyl)phenyl]prop-2-en-1-one (4Br4MSP), (2E)-1-(3-bromophenyl)-3-[4-(methylsulfanyl) phenyl]prop-2-en-1-one (3Br4MSP) and (2E)-3[4(methylsulfanyl) phenyl]-1-(4-nitrophenyl)prop-2-en-1-one (4N4MSP). The NLO properties have been investigated by Z-scan technique using 2 ps laser pulses at 800 nm. The nonlinear refractive indices, nonlinear absorption coefficient, and the magnitude of third-order susceptibility have been determined. The values obtained are of the order of 10{sup −7} cm{sup 2}/GW, 10{sup −3} cm/GW and 10{sup −14} esu respectively. The molecular second hyperpolarizability for the chalcone derivatives is of the order of 10{sup −32} esu. The coupling factor, excited state cross section, ground state cross section etc. were determined. The optical limiting (OL) property was studied. The results suggest that the nonlinear properties investigated for present chalcones are comparable with some of the reported chalcone derivatives and can be desirable for NLO applications.
Parity nonconservation and nuclear polarizabilities
International Nuclear Information System (INIS)
Haxton, W.
1990-01-01
The hadronic weak interaction contributes to parity nonconserving observables in semileptonic interactions. Weak nuclear polarizabilities are frequently important in such interactions. Some of the interesting physics is illustrated by 18 F, a nucleus that provides an important constraint on the neutral weak hadronic current. One observable where the nuclear polarizability is expected to dominate is the nuclear anapole moment. The long-range pion contribution to this weak radiative correction is explored for both nucleons and nuclei. Similar polarizabilities that arise for time-reversal-odd hadronic interactions that conserve or violate parity are discussed in connection with atomic electric dipole moments. 20 refs., 4 figs
Kwaadgras, Bas W; Verdult, Maarten; Dijkstra, Marjolein; van Roij, René
2011-10-07
We employ the coupled dipole method to calculate the polarizability tensor of various anisotropic dielectric clusters of polarizable atoms, such as cuboid-, bowl-, and dumbbell-shaped nanoparticles. Starting from a Hamiltonian of a many-atom system, we investigate how this tensor depends on the size and shape of the cluster. We use the polarizability tensor to calculate the energy difference associated with turning a nanocluster from its least to its most favorable orientation in a homogeneous static electric field, and we determine the cluster dimension for which this energy difference exceeds the thermal energy such that particle alignment by the field is possible. Finally, we study in detail the (local) polarizability of a cubic-shaped cluster and present results indicating that, when retardation is ignored, a bulk polarizability cannot be reached by scaling up the system. © 2011 American Institute of Physics
Second-order closure PBL model with new third-order moments: Comparison with LES data
Canuto, V. M.; Minotti, F.; Ronchi, C.; Ypma, R. M.; Zeman, O.
1994-01-01
This paper contains two parts. In the first part, a new set of diagnostic equations is derived for the third-order moments for a buoyancy-driven flow, by exact inversion of the prognostic equations for the third-order moment equations in the stationary case. The third-order moments exhibit a universal structure: they all are a linear combination of the derivatives of all the second-order moments, bar-w(exp 2), bar-w theta, bar-theta(exp 2), and bar-q(exp 2). Each term of the sum contains a turbulent diffusivity D(sub t), which also exhibits a universal structure of the form D(sub t) = a nu(sub t) + b bar-w theta. Since the sign of the convective flux changes depending on stable or unstable stratification, D(sub t) varies according to the type of stratification. Here nu(sub t) approximately equal to wl (l is a mixing length and w is an rms velocity) represents the 'mechanical' part, while the 'buoyancy' part is represented by the convective flux bar-w theta. The quantities a and b are functions of the variable N(sub tau)(exp 2), where N(exp 2) = g alpha derivative of Theta with respect to z and tau is the turbulence time scale. The new expressions for the third-order moments generalize those of Zeman and Lumley, which were subsequently adopted by Sun and Ogura, Chen and Cotton, and Finger and Schmidt in their treatments of the convective boundary layer. In the second part, the new expressions for the third-order moments are used to solve the ensemble average equations describing a purely convective boundary laye r heated from below at a constant rate. The computed second- and third-order moments are then compared with the corresponding Large Eddy Simulation (LES) results, most of which are obtained by running a new LES code, and part of which are taken from published results. The ensemble average results compare favorably with the LES data.
Pion polarizabilities measurement at COMPASS
Guskov, Alexey
2008-01-01
The electromagnetic structure of pions is probed in $\\pi^{−}+(A,Z) \\rightarrow\\pi^{−}+(A,Z)+\\gamma$ Compton scattering in inverse kinematics (Primakoff reaction) and described by the electric ($\\bar{\\alpha_{\\pi}}$) and the magnetic ($\\bar{\\beta_{\\pi}}$) polarizabilities that depend on the rigidity of pion’s internal structure as a composite particle. Values for pion polarizabilities can be extracted from the comparison of the differential cross section for scattering of pointlike pions with the measured cross section. The pion polarizability measurement was performed with a $\\pi^{-}$ beam of 190 GeV. The high beam intensity, the good spectrometer resolution, the high rate capability, the high acceptance and the possibility to use pion and muon beams, unique to the COMPASS experiment, provide the tools to measure precisely the pion polarizabilities in the Primakoff reaction.
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......-DFT) formalism. In addition, we discuss some illustrative applications related to the calculation of nuclear magnetic resonance parameters, nonlinear optical properties, and electronic excited states in solution....
Energy Technology Data Exchange (ETDEWEB)
Yan, Hao-Peng; Liu, Wen-Biao, E-mail: wbliu@bnu.edu.cn
2016-08-10
Using Parikh–Wilczek tunneling framework, we calculate the tunneling rate from a Schwarzschild black hole under the third order WKB approximation, and then obtain the expressions for emission spectrum and black hole entropy to the third order correction. The entropy contains four terms including the Bekenstein–Hawking entropy, the logarithmic term, the inverse area term, and the square of inverse area term. In addition, we analyse the correlation between sequential emissions under this approximation. It is shown that the entropy is conserved during the process of black hole evaporation, which consists with the request of quantum mechanics and implies the information is conserved during this process. We also compare the above result with that of pure thermal spectrum case, and find that the non-thermal correction played an important role.
Evaluation of third order nonlinear optical parameters of CdS/PVA nanocomposite
Energy Technology Data Exchange (ETDEWEB)
Sharma, Mamta [Department of Physics, Center of Advanced Study in Physics, Panjab University, Chandigarh-160014 (India); Department of Applied Sciences (Physics), UIET, Panjab University, Chandigarh-160014 (India); Tripathi, S. K., E-mail: surya@pu.ac.in, E-mail: surya-tr@yahoo.com [Department of Physics, Center of Advanced Study in Physics, Panjab University, Chandigarh-160014 (India)
2015-06-24
CdS nanoparticles dispersed in PVA are prepared by Chemical method at room temperature. The nonlinear optical parameters such as nonlinear absorption (β), nonlinear refractive index (n{sub 2}) and nonlinear susceptibility (χ{sup 3}) are calculated for this sample by using Z-scan technique. CdS/PVA samples show the two photon absorption mechanism. The third order nonlinear susceptibility is calculated from n{sub 2} and β and is found to be of the order of 10{sup −7} – 10{sup −8} m{sup 2}/V{sup 2}. The larger value of third order nonlinear susceptibility is due to dielectric and quantum confinement effect.
Substituent Dependence of Third-Order Optical Nonlinearity in Chalcone Derivatives
Kiran, Anthony John; Satheesh Rai, Nooji; Chandrasekharan, Keloth; Kalluraya, Balakrishna; Rotermund, Fabian
2008-08-01
The third-order nonlinear optical properties of derivatives of dibenzylideneacetone were investigated using the single beam z-scan technique at 532 nm. A strong dependence of third-order optical nonlinearity on electron donor and acceptor type of substituents was observed. An enhancement in χ(3)-value of one order of magnitude was achieved upon the substitution of strong electron donors compared to that of the molecule substituted with an electron acceptor. The magnitude of nonlinear refractive index of these chalcones is as high as of 10-11 esu. Their nonlinear optical coefficients are larger than those of widely used thiophene oligomers and trans-1-[p-(p-dimethylaminobenzyl-azo)-benzyl]-2-(N-methyl-4-pyridinium)-ethene iodide (DABA-PEI) organic compounds.
Third-order nonlinearity of Er3+-doped lead phosphate glass
Energy Technology Data Exchange (ETDEWEB)
Santos, C. C. [Universidade Federal do Ceara, Ceara, Brazil; Guedes Da Silva, Ilde [ORNL; Siqueira, J. P. [Instituto de Física de São Carlos, Universidade de São Paulo, Brazil; Misoguti, L. [Instituto de Física de São Carlos, Universidade de São Paulo, Brazil; Zilio, S. C. [Instituto de Física de São Carlos, Universidade de São Paulo, Brazil; Boatner, Lynn A [ORNL
2010-01-01
The third-order optical susceptibility and dispersion of the linear refractive index of Er3+-doped lead phosphate glass were measured in the wavelength range between 400 and 1940 nm by using the spectrally resolved femtosecond Maker fringes technique. The nonlinear refractive index obtained from the third-order susceptibility was found to be five times higher than that of silica, indicating that Er3+-doped lead phosphate glass is a potential candidate to be used as the base component for the fabrication of photonic devices. For comparison purposes, the Z-scan technique was also employed to obtain the values of the nonlinear refractive index of E-doped lead phosphate glass at several wavelengths, and the values obtained using the two techniques agree to within 15%.
Observation of Third-order Nonlinearities in Graphene Oxide Film at Telecommunication Wavelengths.
Xu, Xiaochuan; Zheng, Xiaorui; He, Feng; Wang, Zheng; Subbaraman, Harish; Wang, Yaguo; Jia, Baohua; Chen, Ray T
2017-08-29
All-optical switches have been considered as a promising solution to overcome the fundamental speed limit of the current electronic switches. However, the lack of a suitable third-order nonlinear material greatly hinders the development of this technology. Here we report the observation of ultrahigh third-order nonlinearity about 0.45 cm 2 /GW in graphene oxide thin films at the telecommunication wavelength region, which is four orders of magnitude higher than that of single crystalline silicon. Besides, graphene oxide is water soluble and thus easy to process due to the existence of oxygen containing groups. These unique properties can potentially significantly advance the performance of all-optical switches.
Directory of Open Access Journals (Sweden)
C. Torres-Torres
2012-01-01
Full Text Available We report the transmittance modulation of optical signals in a nanocomposite integrated by two different silver doped zinc oxide thin solid films. An ultrasonic spray pyrolysis approach was employed for the preparation of the samples. Measurements of the third-order nonlinear optical response at a nonresonant 532 nm wavelength of excitation were performed using a vectorial two-wave mixing. It seems that the separated contribution of the optical nonlinearity associated with each film noticeable differs in the resulting nonlinear effects with respect to the additive response exhibited by the bilayer system. An enhancement of the optical Kerr nonlinearity is predicted for prime number arrays of the studied nanoclusters in a two-wave interaction. We consider that the nanostructured morphology of the thin solid films originates a strong modification of the third-order optical phenomena exhibited by multilayer films based on zinc oxide.
Zeolite Y Films as Ideal Platform for Evaluation of Third-Order Nonlinear Optical Quantum Dots
Directory of Open Access Journals (Sweden)
Hyun Sung Kim
2016-01-01
Full Text Available Zeolites are ideal host material for generation and stabilization of regular ultrasmall quantum dots (QDs array with the size below 1.5 nm. Quantum dots (QDs with high density and extinction absorption coefficient have been expected to give high level of third-order nonlinear optical (3rd-NLO and to have great potential applications in optoelectronics. In this paper, we carried out a systematic elucidation of the third-order nonlinear optical response of various types of QDs including PbSe, PbS, CdSe, CdS, ZnSe, ZnS, Ag2Se, and Ag2S by manipulation of QDs into zeolites Y pores. In this respect, we could demonstrate that the zeolite offers an ideal platform for capability comparison 3rd-NLO response of various types of QDs with high sensitivities.
A third-order active-R filter with feedforward input signal
Indian Academy of Sciences (India)
R. Narasimhan (Krishtel eMaging) 1461 1996 Oct 15 13:05:22
Values of R1,R2,R3, and R4 can be calculated using these equations for different values Q and f0 (table 1). All values of resistances are impedance scale by 10 for practical realization of this filter. 4. Sensitivity. The sensitivities of Q and ω0 in this active-R third-order filter to both passive and active values are as follows.
Comparison of second and third orders Runge-Kutta methods for ...
African Journals Online (AJOL)
This work is concerned with the analysis of second and third orders Runge- Kutta formulae capable of solving initial value problems in Ordinary Differential Equations of the form: y1 = f(x, y), y(x0) = y0, a £ x £ b. The intention is to find out which of these two orders can improve the performance of results when implemented ...
Solvability of boundary value problem at resonance for third-order ...
Indian Academy of Sciences (India)
Introduction. Let X be the Banach space of C[0, 1] with the sup norm ·. Denote by D the set of. T : X −→ X which is continuous and bounded (i.e. T ( ) is bounded for any bounded. ⊂ X). In this paper, we consider the following third-order functional differential equations: x (t) = f(t,x(t),(Fx)(t),x (t ), (Gx )(t ), x (t ), (H x )(t)), t ∈ [0, 1],.
Oscillation of solutions to third-order half-linear neutral differential equations
Directory of Open Access Journals (Sweden)
Jozef Dzurina
2012-02-01
Full Text Available In this article, we study the oscillation of solutions to the third-order neutral differential equations $$ Big(a(tig([x(tpm p(tx(delta(t]''ig^alphaBig' + q(tx^alpha(au(t = 0. $$ Sufficient conditions are established so that every solution is either oscillatory or converges to zero. In particular, we extend the results obtain in [1] for $a(t$ non-decreasing, to the non-increasing case.
Analysis of a quadratic system obtained from a scalar third order differential equation
Directory of Open Access Journals (Sweden)
Fabio Scalco Dias
2010-11-01
Full Text Available In this article, we study the nonlinear dynamics of a quadratic system in the three dimensional space which can be obtained from a scalar third order differential equation. More precisely, we study the stability and bifurcations which occur in a parameter dependent quadratic system in the three dimensional space. We present an analytical study of codimension one, two and three Hopf bifurcations, generic Bogdanov-Takens and fold-Hopf bifurcations.
Symplectic and trigonometrically fitted symplectic methods of second and third order
International Nuclear Information System (INIS)
Monovasilis, Th.; Simos, T.E.
2006-01-01
The numerical integration of Hamiltonian systems by symplectic and trigonometrically symplectic method is considered in this Letter. We construct new symplectic and trigonometrically symplectic methods of second and third order. We apply our new methods as well as other existing methods to the numerical integration of the harmonic oscillator, the 2D harmonic oscillator with an integer frequency ratio and an orbit problem studied by Stiefel and Bettis
Enhancement of third-order harmonic generation by interaction of two IR femtosecond filaments
International Nuclear Information System (INIS)
Liu, Z Y; Ding, P J; Shi, Y C; Lu, X; Liu, Q C; Sun, S H; Ding, B W; Hu, B T; Liu, X L
2012-01-01
Three orders of magnitude in the enhancement of the third-order harmonic (TH) generation induced by the interaction of two femtosecond filaments crossing with small angles in the air is achieved. The dependences of the TH generation on the time delay, the relative polarization, the input laser intensity ratios between the probe and pump beam are measured with the crossing angle of 3.5deg , and the results with quasi-vertical crossing angle are also shown for comparison
Third-order NLO properties of solution grown methyl- p-hydroxy benzoate single crystals
Manikandan, S.; Sabari Girisun, T. C.; Mohandoss, R.; Dhanuskodi, S.; Manivannan, S.
2014-09-01
The third-order nonlinear optical properties of solution-grown methyl- p-hydroxy benzoate (MHB) single crystals were studied by Z-scan technique using a He-Ne (632.8 nm, 30 mW) laser. From the closed aperture Z-scan data, the valley followed by peak on the normalized transmittance indicates the sign of the nonlinear refractive index is positive and shows a self focusing nature. From the open aperture Z-scan curve, it is found that the nonlinear absorption is due to saturation. The order of magnitude of third order susceptibility was estimated to be 10-6 esu. UV-Vis-NIR spectrum of MHB single crystal reveals a very low cutoff wavelength (310 nm) and transparency in the entire visible region. Also the material has direct allowed transition and it possesses a band gap of 3.7 eV. The dissipation factor is low and SHG efficiency is high. The higher magnitudes of second and third order NLO parameters make the material suitable for photonic applications like frequency conversion and eye/sensor protection.
Oscillation criteria for third order nonlinear delay differential equations with damping
Directory of Open Access Journals (Sweden)
Said R. Grace
2015-01-01
Full Text Available This note is concerned with the oscillation of third order nonlinear delay differential equations of the form \\[\\label{*} \\left( r_{2}(t\\left( r_{1}(ty^{\\prime}(t\\right^{\\prime}\\right^{\\prime}+p(ty^{\\prime}(t+q(tf(y(g(t=0.\\tag{\\(\\ast\\}\\] In the papers [A. Tiryaki, M. F. Aktas, Oscillation criteria of a certain class of third order nonlinear delay differential equations with damping, J. Math. Anal. Appl. 325 (2007, 54-68] and [M. F. Aktas, A. Tiryaki, A. Zafer, Oscillation criteria for third order nonlinear functional differential equations, Applied Math. Letters 23 (2010, 756-762], the authors established some sufficient conditions which insure that any solution of equation (\\(\\ast\\ oscillates or converges to zero, provided that the second order equation \\[\\left( r_{2}(tz^{\\prime }(t\\right^{\\prime}+\\left(p(t/r_{1}(t\\right z(t=0\\tag{\\(\\ast\\ast\\}\\] is nonoscillatory. Here, we shall improve and unify the results given in the above mentioned papers and present some new sufficient conditions which insure that any solution of equation (\\(\\ast\\ oscillates if equation (\\(\\ast\\ast\\ is nonoscillatory. We also establish results for the oscillation of equation (\\(\\ast\\ when equation (\\(\\ast\\ast\\ is oscillatory.
A new third order finite volume weighted essentially non-oscillatory scheme on tetrahedral meshes
Zhu, Jun; Qiu, Jianxian
2017-11-01
In this paper a third order finite volume weighted essentially non-oscillatory scheme is designed for solving hyperbolic conservation laws on tetrahedral meshes. Comparing with other finite volume WENO schemes designed on tetrahedral meshes, the crucial advantages of such new WENO scheme are its simplicity and compactness with the application of only six unequal size spatial stencils for reconstructing unequal degree polynomials in the WENO type spatial procedures, and easy choice of the positive linear weights without considering the topology of the meshes. The original innovation of such scheme is to use a quadratic polynomial defined on a big central spatial stencil for obtaining third order numerical approximation at any points inside the target tetrahedral cell in smooth region and switch to at least one of five linear polynomials defined on small biased/central spatial stencils for sustaining sharp shock transitions and keeping essentially non-oscillatory property simultaneously. By performing such new procedures in spatial reconstructions and adopting a third order TVD Runge-Kutta time discretization method for solving the ordinary differential equation (ODE), the new scheme's memory occupancy is decreased and the computing efficiency is increased. So it is suitable for large scale engineering requirements on tetrahedral meshes. Some numerical results are provided to illustrate the good performance of such scheme.
Feixas, Ferran; Solà, Miquel; Barroso, Juan M; Ugalde, Jesus M; Matito, Eduard
2014-08-12
In this work we present the formulas for the calculation of exact three-center electron sharing indices (3c-ESI) and introduce two new approximate expressions for correlated wave functions. The 3c-ESI uses the third-order density, the diagonal of the third-order reduced density matrix, but the approximations suggested in this work only involve natural orbitals and occupancies. In addition, the first calculations of 3c-ESI using Valdemoro's, Nakatsuji's and Mazziotti's approximation for the third-order reduced density matrix are also presented for comparison. Our results on a test set of molecules, including 32 3c-ESI values, prove that the new approximation based on the cubic root of natural occupancies performs the best, yielding absolute errors below 0.07 and an average absolute error of 0.015. Furthemore, this approximation seems to be rather insensitive to the amount of electron correlation present in the system. This newly developed methodology provides a computational inexpensive method to calculate 3c-ESI from correlated wave functions and opens new avenues to approximate high-order reduced density matrices in other contexts, such as the contracted Schrödinger equation and the anti-Hermitian contracted Schrödinger equation.
Comparison of third-order torque simulation with and without a periodontal ligament simulant.
George, Michael G; Romanyk, Dan L; George, Andrew; Li, Yin; Heo, Giseon; Major, Paul W; Carey, Jason P
2015-09-01
This in-vitro study presents the development and validation of an artificial tooth-periodontal ligament-bone complex (ATPBC) and comparison of its behavior with that of rigid dowels during third-order torque simulation. ATPBCs were coupled using a 1:1 mixture of room-temperature vulcanization silicone and gasket sealant to act as a periodontal ligament simulant (PDLS). PDLS thicknesses ranging from 0.2 to 0.7 mm, in increments of 0.1 mm (n = 5 for each thickness), were tested using a linear crown displacement procedure. A suitable PDLS thickness was selected for use in third-order torque simulations to compare ATPBC (n = 29) and rigid (n = 24) dowel behavior. Their results were compared for archwire rotations up to 20° for both loading and unloading curves with repeated-measures analysis of variance. When used in third-order torque simulations, the ATPBC dowels with a 0.5-mm PDLS thickness showed a statistically significant difference from rigid dowels (P = 0.020), with a 95% confidence interval (0.254, 2.897 N·mm) and a mean difference of 1.575 N·mm. Inclusion of a PDLS in an ATPBC resulted in a statistical difference when compared with rigid dowels; however, the region where behavior differed was at low angles of archwire rotation, and the resultant torque was arguably outside a clinically relevant range. Copyright © 2015 American Association of Orthodontists. Published by Elsevier Inc. All rights reserved.
A model with charges and polarizability for CS₂ in an ionic liquid
Indian Academy of Sciences (India)
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 ...
International Nuclear Information System (INIS)
Sun, Ru; Lu, Yue-Ting; Yan, Bao-Long; Lu, Jian-Mei; Wu, Xing-Zhi; Song, Ying-Lin; Ge, Jian-Feng
2014-01-01
The third-order nonlinear optical properties of poly(methyl methacrylate) films doped with charge flowable 3,7-di(piperidinyl)phenothiazin-5-ium chloride, which tested by Z-scan method with nanosecond laser beam at 532 nm, are reported. Large third-order nonlinear optical susceptibilities (up to 10 −7 esu) and high second hyperpolarizabilities (up to 10 −27 esu) are found. The third-order nonlinear absorptions change from reverse saturated absorptions to saturated absorptions with different percentage of the phenothiazinium dye in the poly(methyl methacrylate) films, which can be explained by the accumulation phenomenon of the phenothiazinium. The results suggest that the phenothiazinium salt is a promising material for third order non-linear applications. - Highlights: • Phenothiazinium containing optical films • Strong third-order nonlinear optical (NLO) absorption • Large third-order NLO susceptibilities
Real and virtual Compton scattering: The nucleon polarizabilities
International Nuclear Information System (INIS)
Downie, E.J.; Fonvieille, H.
2011-01-01
We give an overview of low-energy Compton scattering γ (*) p → γp with a real or virtual incoming photon. These processes allow the investigation of one of the fundamental properties of the nucleon, i.e. how its internal structure deforms under an applied static electromagnetic field. Our knowledge of nucleon polarizabilities and their generalization to non-zero four-momentum transfer will be reviewed, including the presently ongoing experiments and future perspectives. (authors)
Vediyappan, Sivasubramani; Arumugam, Raja; Pichan, Karuppasamy; Kasthuri, Ramachandran; Muthu, Senthil Pandian; Perumal, Ramasamy
2017-12-01
Semi-organic nonlinear optical (NLO) 2-amino-5-nitropyridinium bromide (2A5NPBr) single crystals have been grown by slow evaporation solution technique (SEST) with the growth period of 60 days. The single-crystal XRD analysis confirms the unit cell parameters of the grown crystal. The crystallinity of grown 2A5NPBr was analyzed by powder X-ray diffraction (PXRD) measurement. The presence of functional groups of 2A5NPBr crystal was confirmed by Fourier transform infrared (FTIR) spectrum analysis. The optical transmittance of the grown crystal was analyzed by UV-Vis-NIR analysis. It shows good transparency in the visible and NIR region and it is favorable for nonlinear optical (NLO) device applications. The chemical etching study was carried out and it reveals that the grown crystal has less dislocation density. The photoconductivity study reveals that the grown crystal possesses positive photoconductive nature. The thermal stability of the crystal has been investigated by thermogravimetric (TG) and differential thermal analysis (DTA). The dielectric constant and dielectric loss as a function of frequency were measured. The electronic polarizability (α) of 2A5NPBr molecule has been calculated theoretically by different ways such as Penn analysis, Clausius-Mossotti relation, Lorentz-Lorenz equation, optical bandgap, and coupled dipole method (CDM). The obtained values of electronic polarizability (α) are in good agreement with each other. Laser damage threshold (LDT) of 2A5NPBr crystal has been measured using Nd:YAG laser with the wavelength of 1064 nm. Third-order nonlinear optical property of the grown crystal was studied by Z-scan technique using He-Ne laser of wavelength 632.8 nm.
Pion polarizabilities measurement at COMPASS
Guskov, Alexey
2008-01-01
The electromagnetic structure of pions is probed in $\\pi^{−} + (A,Z)\\rightarrow\\pi^{−} + (A,Z) +\\gamma$ Compton scattering in inverse kinematics (Primakoff reaction) and described by the electric $(\\bar{\\alpha_{\\pi}})$ and the magnetic $(\\bar{\\beta_{\\pi}})$ polarizabilities that depend on the rigidity of pion’s internal structure as a composite particle. Values for pion polarizabilities can be extracted from the comparison of the differential cross section for scattering of pointlike pions with the measured cross section. The pion polarizability measurement was performed with $a \\pi^{−}$ beam of 190 GeV. The high beam intensity, the good spectrometer resolution, the high rate capability, the high acceptance and the possibility to use pion and muon beams, unique to the COMPASS experiment, provide the tools to measure precisely the pion polarizabilities in the Primakoff reaction. The preliminary result for pion polarizabilities under the assumption of $\\bar{\\alpha_{\\pi}} + \\bar{\\beta_{\\pi}} =$ 0 is $\\ba...
Interplay between Graph Topology and Correlations of Third Order in Spiking Neuronal Networks.
Jovanović, Stojan; Rotter, Stefan
2016-06-01
The study of processes evolving on networks has recently become a very popular research field, not only because of the rich mathematical theory that underpins it, but also because of its many possible applications, a number of them in the field of biology. Indeed, molecular signaling pathways, gene regulation, predator-prey interactions and the communication between neurons in the brain can be seen as examples of networks with complex dynamics. The properties of such dynamics depend largely on the topology of the underlying network graph. In this work, we want to answer the following question: Knowing network connectivity, what can be said about the level of third-order correlations that will characterize the network dynamics? We consider a linear point process as a model for pulse-coded, or spiking activity in a neuronal network. Using recent results from theory of such processes, we study third-order correlations between spike trains in such a system and explain which features of the network graph (i.e. which topological motifs) are responsible for their emergence. Comparing two different models of network topology-random networks of Erdős-Rényi type and networks with highly interconnected hubs-we find that, in random networks, the average measure of third-order correlations does not depend on the local connectivity properties, but rather on global parameters, such as the connection probability. This, however, ceases to be the case in networks with a geometric out-degree distribution, where topological specificities have a strong impact on average correlations.
Interplay between Graph Topology and Correlations of Third Order in Spiking Neuronal Networks.
Directory of Open Access Journals (Sweden)
Stojan Jovanović
2016-06-01
Full Text Available The study of processes evolving on networks has recently become a very popular research field, not only because of the rich mathematical theory that underpins it, but also because of its many possible applications, a number of them in the field of biology. Indeed, molecular signaling pathways, gene regulation, predator-prey interactions and the communication between neurons in the brain can be seen as examples of networks with complex dynamics. The properties of such dynamics depend largely on the topology of the underlying network graph. In this work, we want to answer the following question: Knowing network connectivity, what can be said about the level of third-order correlations that will characterize the network dynamics? We consider a linear point process as a model for pulse-coded, or spiking activity in a neuronal network. Using recent results from theory of such processes, we study third-order correlations between spike trains in such a system and explain which features of the network graph (i.e. which topological motifs are responsible for their emergence. Comparing two different models of network topology-random networks of Erdős-Rényi type and networks with highly interconnected hubs-we find that, in random networks, the average measure of third-order correlations does not depend on the local connectivity properties, but rather on global parameters, such as the connection probability. This, however, ceases to be the case in networks with a geometric out-degree distribution, where topological specificities have a strong impact on average correlations.
Lump solutions and interaction phenomenon to the third-order nonlinear evolution equation
Kofane, T. C.; Fokou, M.; Mohamadou, A.; Yomba, E.
2017-11-01
In this work, the lump solution and the kink solitary wave solution from the (2 + 1) -dimensional third-order evolution equation, using the Hirota bilinear method are obtained through symbolic computation with Maple. We have assumed that the lump solution is centered at the origin, when t = 0 . By considering a mixing positive quadratic function with exponential function, as well as a mixing positive quadratic function with hyperbolic cosine function, interaction solutions like lump-exponential and lump-hyperbolic cosine are presented. A completely non-elastic interaction between a lump and kink soliton is observed, showing that a lump solution can be swallowed by a kink soliton.
X-ray plane-wave diffraction effects in a crystal with third-order nonlinearity
Energy Technology Data Exchange (ETDEWEB)
Balyan, M. K., E-mail: mbalyan@ysu.am [Yerevan State University, Faculty of Physics (Armenia)
2016-12-15
The two-wave dynamical diffraction in the Laue geometry has been theoretically considered for a plane X-ray wave in a crystal with a third-order nonlinear response to the external field. An analytical solution to the problem stated is found for certain diffraction conditions. A nonlinear pendulum effect is analyzed. The nonlinear extinction length is found to depend on the incident-wave intensity. A pendulum effect of a new type is revealed: the intensities of the transmitted and diffracted waves periodically depend on the incidentwave intensity at a fixed crystal thickness. The rocking curves and Borrmann nonlinear effect are numerically calculated.
Dynamical Tangles in Third-Order Oscillator with Single Jump Function
Directory of Open Access Journals (Sweden)
Jiří Petržela
2014-01-01
Full Text Available This contribution brings a deep and detailed study of the dynamical behavior associated with nonlinear oscillator described by a single third-order differential equation with scalar jump nonlinearity. The relative primitive geometry of the vector field allows making an exhaustive numerical analysis of its possible solutions, visualizations of the invariant manifolds, and basins of attraction as well as proving the existence of chaotic motion by using the concept of both Shilnikov theorems. The aim of this paper is also to complete, carry out and link the previous works on simple Newtonian dynamics, and answer the question how individual types of the phenomenon evolve with time via understandable notes.
Third order nonlinearity in pulsed laser deposited LiNbO3 thin films
Tumuluri, Anil; Rapolu, Mounika; Rao, S. Venugopal; Raju, K. C. James
2016-05-01
Lithium niobate (LiNbO3) thin films were prepared using pulsed laser deposition technique. Structural properties of the same were examined from XRD and optical band gap of the thin films were measured from transmittance spectra recorded using UV-Visible spectrophotometer. Nonlinear optical properties of the thin films were recorded using Z-Scan technique. The films were exhibiting third order nonlinearity and their corresponding two photon absorption, nonlinear refractive index, real and imaginary part of nonlinear susceptibility were calculated from open aperture and closed aperture transmission curves. From these studies, it suggests that these films have potential applications in nonlinear optical devices.
Third order nonlinearity in pulsed laser deposited LiNbO{sub 3} thin films
Energy Technology Data Exchange (ETDEWEB)
Tumuluri, Anil; Rapolu, Mounika; Rao, S. Venugopal, E-mail: kcjrsp@uohyd.ernet.in, E-mail: svrsp@uohyd.ernet.in [Advanced Centre of Research in High Energy Materials, University of Hyderabad, Hyderabad 500046, Telangana (India); Raju, K. C. James, E-mail: kcjrsp@uohyd.ernet.in, E-mail: svrsp@uohyd.ernet.in [School of Physics, University of Hyderabad, Hyderabad 500046, Telangana (India)
2016-05-06
Lithium niobate (LiNbO{sub 3}) thin films were prepared using pulsed laser deposition technique. Structural properties of the same were examined from XRD and optical band gap of the thin films were measured from transmittance spectra recorded using UV-Visible spectrophotometer. Nonlinear optical properties of the thin films were recorded using Z-Scan technique. The films were exhibiting third order nonlinearity and their corresponding two photon absorption, nonlinear refractive index, real and imaginary part of nonlinear susceptibility were calculated from open aperture and closed aperture transmission curves. From these studies, it suggests that these films have potential applications in nonlinear optical devices.
Limit cycles from a cubic reversible system via the third-order averaging method
Directory of Open Access Journals (Sweden)
Linping Peng
2015-04-01
Full Text Available This article concerns the bifurcation of limit cycles from a cubic integrable and non-Hamiltonian system. By using the averaging theory of the first and second orders, we show that under any small cubic homogeneous perturbation, at most two limit cycles bifurcate from the period annulus of the unperturbed system, and this upper bound is sharp. By using the averaging theory of the third order, we show that two is also the maximal number of limit cycles emerging from the period annulus of the unperturbed system.
Kerasidou, A. P.; Khammar, F.; Iliopoulos, K.; Ayadi, A.; El-Ghayoury, A.; Zouari, N.; Mhiri, T.; Sahraoui, B.
2014-03-01
The third order nonlinearities of two azobenzene-iminopyridine molecular systems have been investigated employing the Z-scan technique at 532 nm, 30 ps. The objective of the work has been to study and to compare the nonlinearity of two iminopyridine based ligands substituted with one (NO2AzoIminoPy, A) and two azobenzene units ((NO2Azo)2IminoPy, B). The ligand B exhibits an extended conjugated structure and higher charge transfer within the molecule. Our results show high dependence of the nonlinearity on both the conjugation length within the molecule and on the number of the electron accepting units.
Third-order perturbation theory for van der Waals interaction coefficients
International Nuclear Information System (INIS)
Tang Liyan; Shi Tingyun; Yan Zongchao; Mitroy, J.
2011-01-01
The third-order expression for the dispersion interaction between two atoms is written as a sum over lists of transition matrix elements. Particular attention is given to the C 9 /R 9 interaction which occurs in the homonuclear case when one atom is in an S state and the other is in a P state. Numerical values of the C 9 coefficient are given for the homonuclear alkali-metal dimers. The size of the C 9 :C 3 dispersion coefficient ratio increases for the heavier alkali-metal atoms. The C 11 and C 13 coefficients between two helium atoms and lithium atoms in their ground states are also given.
Free vibration analysis of beams by using a third-order shear ...
Indian Academy of Sciences (India)
z = 0 of the deformed line which was straight in the undeformed beam. In this case φ(x,t) and α together define the third-order nature of the deformed line. The symbol (),x indicates the derivative with respect to x. The strain-displacement relations are given by εxx = ux,x = zφ,x − αz3(φ,x + w,xx), γxz = ux,z + uz,x = (1 − 3αz2)(φ ...
Thole's interacting polarizability model in computational chemistry practice
deVries, AH; vanDuijnen, PT; Zijlstra, RWJ; Swart, M
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
Evaluating excited state atomic polarizabilities of chromophores.
Heid, Esther; Hunt, Patricia A; Schröder, Christian
2018-03-28
Ground and excited state dipoles and polarizabilities of the chromophores N-methyl-6-oxyquinolinium betaine (MQ) and coumarin 153 (C153) in solution have been evaluated using time-dependent density functional theory (TD-DFT). A method for determining the atomic polarizabilities has been developed; the molecular dipole has been decomposed into atomic charge transfer and polarizability terms, and variation in the presence of an electric field has been used to evaluate atomic polarizabilities. On excitation, MQ undergoes very site-specific changes in polarizability while C153 shows significantly less variation. We also conclude that MQ cannot be adequately described by standard atomic polarizabilities based on atomic number and hybridization state. Changes in the molecular polarizability of MQ (on excitation) are not representative of the local site-specific changes in atomic polarizability, thus the overall molecular polarizability ratio does not provide a good approximation for local atom-specific polarizability changes on excitation. Accurate excited state force fields are needed for computer simulation of solvation dynamics. The chromophores considered in this study are often used as molecular probes. The methods and data reported here can be used for the construction of polarizable ground and excited state force fields. Atomic and molecular polarizabilities (ground and excited states) have been evaluated over a range of functionals and basis sets. Different mechanisms for including solvation effects have been examined; using a polarizable continuum model, explicit solvation and via sampling of clusters extracted from a MD simulation. A range of different solvents have also been considered.
International Nuclear Information System (INIS)
Ghosh, Binita; Chakraborty, Purushottam
2011-01-01
Silver ion implantations in fused silica glasses have been made to synthesize silver nanocluster-glass composites and a combination of 'Anti-Resonant Interferometric Nonlinear Spectroscopy (ARINS)' and 'Z-scan' techniques has been employed for the measurement of the third-order optical susceptibility of these nanocomposites. The ARINS technique utilizes the dressing of two unequal-intensity counter-propagating pulsed optical beams with differential nonlinear phases, which occurs upon traversing the sample. This difference in phase manifests itself in the intensity-dependent transmission, measurement of which enables us to extract the values of nonlinear refractive index (η 2 ) and nonlinear absorption coefficient (β), finally yielding the real and imaginary parts of the third-order dielectric susceptibility (χ (3) ). The real and imaginary parts of χ (3) are obtained in the orders of 10 -10 e.s.u for silver nanocluster-glass composites. The present value of χ (3) , to our knowledge, is extremely accurate and much more reliable compared to the values previously obtained by other workers for similar silver-glass nanocomposites using only Z-scan technique. Optical nonlinearity has been explained to be due to two-photon absorption in the present nanocomposite glasses and is essentially of electronic origin.
Measurement of third-order elastic constants and applications to loaded structural materials.
Takahashi, Sennosuke; Motegi, Ryohei
2015-01-01
The objective of this study is to obtain the propagation velocity of an elastic wave in a loaded isotropic solid and to show the usefulness of the third-order elastic constant in determining properties of practical materials. As is well known, the infinitesimal elastic theory is unable to express the influence of stress on elastic wave propagating in loaded materials. To solve this problem, the authors derive an equation of motion for elastic wave in a finitely deformed state and use the Lagrangian description where the state before deformation is used as a reference, and Murnaghans finite deformation theory for the unidirectional deformed isotropic solid. Ordinary derivatives were used for the mathematical treatment and although the formulas are long the content is simple. The theory is applied to the measurement of the third-order elastic constants of common steels containing carbon of 0.22 and 0.32 wt%. Care is taken in preparing specimens to precise dimensions, in properly adhering of transducer to the surface of the specimen, and in having good temperature control during the measurements to obtain precise data. As a result, the stress at various sites in the structural materials could be estimated by measuring the elastic wave propagation times. The results obtained are graphed for illustration.
Directory of Open Access Journals (Sweden)
Marilú Chávez-Castillo
2015-01-01
Full Text Available Two copolymers of 3-alkylthiophene (alkyl = hexyl, octyl and a thiophene functionalized with disperse red 19 (TDR19 as chromophore side chain were synthesized by oxidative polymerization. The synthetic procedure was easy to perform, cost-effective, and highly versatile. The molecular structure, molecular weight distribution, film morphology, and optical and thermal properties of these polythiophene derivatives were determined by NMR, FT-IR, UV-Vis GPC, DSC-TGA, and AFM. The third-order nonlinear optical response of these materials was performed with nanosecond and femtosecond laser pulses by using the third-harmonic generation (THG and Z-scan techniques at infrared wavelengths of 1300 and 800 nm, respectively. From these experiments it was observed that although the TRD19 incorporation into the side chain of the copolymers was lower than 5%, it was sufficient to increase their nonlinear response in solid state. For instance, the third-order nonlinear electric susceptibility (χ3 of solid thin films made of these copolymers exhibited an increment of nearly 60% when TDR19 incorporation increased from 3% to 5%. In solution, the copolymers exhibited similar two-photon absorption cross sections σ2PA with a maximum value of 8545 GM and 233 GM (1 GM = 10−50 cm4 s per repeated monomeric unit.
Multi-objective optimization of GPU3 Stirling engine using third order analysis
International Nuclear Information System (INIS)
Toghyani, Somayeh; Kasaeian, Alibakhsh; Hashemabadi, Seyyed Hasan; Salimi, Morteza
2014-01-01
Highlights: • A third-order analysis is carried out for optimization of Stirling engine. • The triple-optimization is done on a GPU3 Stirling engine. • A multi-objective optimization is carried out for a Stirling engine. • The results are compared with an experimental previous work for checking the model improvement. • The methods of TOPSIS, Fuzzy, and LINMAP are compared with each other in aspect of optimization. - Abstract: Stirling engine is an external combustion engine that uses any external heat source to generate mechanical power which operates at closed cycles. These engines are good choices for using in power generation systems; because these engines present a reasonable theoretical efficiency which can be closer to the Carnot efficiency, comparing with other reciprocating thermal engines. Hence, many studies have been conducted on Stirling engines and the third order thermodynamic analysis is one of them. In this study, multi-objective optimization with four decision variables including the temperature of heat source, stroke, mean effective pressure, and the engine frequency were applied in order to increase the efficiency and output power and reduce the pressure drop. Three decision-making procedures were applied to optimize the answers from the results. At last, the applied methods were compared with the results obtained of one experimental work and a good agreement was observed
Energy Technology Data Exchange (ETDEWEB)
Ghosh, Binita [Surface Physics Division, Saha Institute of Nuclear Physics, 1/AF Bidhannagar, Kolkata 700 064 (India); Chakraborty, Purushottam, E-mail: purushottam.chakraborty@saha.ac.in [Surface Physics Division, Saha Institute of Nuclear Physics, 1/AF Bidhannagar, Kolkata 700 064 (India)
2011-06-01
Silver ion implantations in fused silica glasses have been made to synthesize silver nanocluster-glass composites and a combination of 'Anti-Resonant Interferometric Nonlinear Spectroscopy (ARINS)' and 'Z-scan' techniques has been employed for the measurement of the third-order optical susceptibility of these nanocomposites. The ARINS technique utilizes the dressing of two unequal-intensity counter-propagating pulsed optical beams with differential nonlinear phases, which occurs upon traversing the sample. This difference in phase manifests itself in the intensity-dependent transmission, measurement of which enables us to extract the values of nonlinear refractive index ({eta}{sub 2}) and nonlinear absorption coefficient ({beta}), finally yielding the real and imaginary parts of the third-order dielectric susceptibility ({chi}{sup (3)}). The real and imaginary parts of {chi}{sup (3)} are obtained in the orders of 10{sup -10} e.s.u for silver nanocluster-glass composites. The present value of {chi}{sup (3)}, to our knowledge, is extremely accurate and much more reliable compared to the values previously obtained by other workers for similar silver-glass nanocomposites using only Z-scan technique. Optical nonlinearity has been explained to be due to two-photon absorption in the present nanocomposite glasses and is essentially of electronic origin.
Studies on third-order nonlinear optical properties of chalcone derivatives in polymer host
Shettigar, Seetharam; Umesh, G.; Chandrasekharan, K.; Sarojini, B. K.; Narayana, B.
2008-04-01
In this paper we present the experimental study of the third-order nonlinear optical properties of two chalcone derivatives, viz., 1-(4-methoxyphenyl)-3-(4-butyloxyphenyl)-prop-2-en-1-one and 1-(4-methoxyphenyl)-3-(4-propyloxyphenyl)-prop-2-en-1-one in PMMA host, with the prospective of reaching a compromise between good processability and high nonlinear optical properties. The nonlinear optical properties have been investigated by Z-scan technique using 7 ns laser pulses at 532 nm. The nonlinear refractive index, nonlinear absorption coefficient, magnitude of third-order susceptibility and the coupling factor have been determined. The values obtained are of the order of 10 -14 cm 2/W, 1 cm/GW, 10 -13 esu and 0.2, respectively. The molecular second hyperpolarizability for the chalcone derivatives in polymer is of the order of 10 -31 esu. Different guest/host concentrations have also been studied. The results suggest that the nonlinear properties of the chalcones have been improved when they are used as dopants in polymer matrix. The nonlinear parameters obtained are comparable with the reported values of II-VI compound semiconductors. Hence, these chalcons are a promising class of nonlinear optical dopant materials for optical device applications.
Dynamics of solitons and quasisolitons of the cubic third-order nonlinear Schrödinger equation
DEFF Research Database (Denmark)
Karpman, V.I.; Juul Rasmussen, J.; Shagalov, A.G.
2001-01-01
The dynamics of soliton and quasisoliton solutions of the cubic third-order nonlinear Schrodinger equation is studied. Regular solitons exist due to a balance between the nonlinear terms and (linear) third-order dispersion; they are not important at small alpha (3) (alpha (3) is the coefficient...
Gravitational polarizability of black holes
International Nuclear Information System (INIS)
Damour, Thibault; Lecian, Orchidea Maria
2009-01-01
The gravitational polarizability properties of black holes are compared and contrasted with their electromagnetic polarizability properties. The 'shape' or 'height' multipolar Love numbers h l of a black hole are defined and computed. They are then compared to their electromagnetic analogs h l EM . The Love numbers h l give the height of the lth multipolar 'tidal bulge' raised on the horizon of a black hole by faraway masses. We also discuss the shape of the tidal bulge raised by a test-mass m, in the limit where m gets very close to the horizon.
International Nuclear Information System (INIS)
Wang Rui; Wang Shaofeng; Wu Xiaozhi; Liang Xiao
2010-01-01
The method of homogeneous deformation is combined with first-principles total-energy calculations on determining third-order elastic constants and internal relaxation for monolayer graphene. We employ density functional theory (DFT) within generalized-gradient-approximation (GGA). The elastic constants are obtained from a polynomial fitted to the calculations of strain-energy and strain-stress relations. Our results agree well with recent calculations by DFT calculations, tight-binding atomistic simulations, and experiments with an atomic force microscope. The internal relaxation displacement has also been determined from ab initio calculations. The details of internal lattice relaxation by first principles are basically consistent with the previous molecular dynamics (MD) simulation. But for tiny deformation, there is an anomalous region in which the behavior of internal relaxation is backward action. In addition, we have also demonstrated that the symmetry of the relationship between the internal displacement and the infinitesimal stains can be satisfied.
Characterization of the third-order optical nonlinearity spectrum of barium borate glasses
Santos, S. N. C.; Almeida, J. M. P.; Paula, K. T.; Tomazio, N. B.; Mastelaro, V. R.; Mendonça, C. R.
2017-11-01
Borate glasses have proven to be an important material for applications ranging from radiation dosimetry to nonlinear optics. In particular, B2O3-BaO based glasses are attractive to frequency generation since their barium metaborate phase (β-BaB2O4 or β-BBO) may be crystallized under proper heat treatment. Despite the vast literature covering their linear and second-order optical nonlinear properties, their third-order nonlinearities remain overlooked. This paper thus reports a study on the nonlinear refraction (n2) of BBO and BBS-DyEu glasses through femtosecond Z-scan technique. The results were modeled using the BGO approach, which showed that oxygen ions are playing a role in the nonlinear optical properties of the glasses studied here. In addition, the barium borate glasses containing rare-earths ions were found to exhibit larger nonlinearities, which is in agreement with previous studies.
International Nuclear Information System (INIS)
Pelinovsky, Dmitry E.; Yang Jianke
2005-01-01
We study the generalized third-order nonlinear Schroedinger (NLS) equation which admits a one-parameter family of single-hump embedded solitons. Analyzing the spectrum of the linearization operator near the embedded soliton, we show that there exists a resonance pole in the left half-plane of the spectral parameter, which explains linear stability, rather than nonlinear semistability, of embedded solitons. Using exponentially weighted spaces, we approximate the resonance pole both analytically and numerically. We confirm in a near-integrable asymptotic limit that the resonance pole gives precisely the linear decay rate of parameters of the embedded soliton. Using conserved quantities, we qualitatively characterize the stable dynamics of embedded solitons
Huang, Wen-Tao; Li, Yan; Xiang, Hong; Yang, Hong; Gong, Qi-Huang; Huang, Yan-Yi; Huang, Chun-Hui; Jiang, Jian-Zhuang
2005-11-01
The third-order optical nonlinearity of two sandwich-type phthalocyaninato and porphyrinato europium complexes, including double- and triple-deckers (Eu[Pc(OC5H11)8]2, Eu2(Pc)(TPP)2, Pc=phthalocyanine, TPP=5, 10, 15, 20- tetraphenylporphyrinate), was investigated by using the femtosecond time-resolved optical Kerr gate method at 830 nm wavelength. Their second-order hyperpolarizability is estimated to be 0.74×10-30esu and 3.0×10-30esu respectively. This exhibits an evident enhancement in comparison with 0.47×10-30esu for one-decker Eu(Pc)(acac) (acac=acetylacetonate), which is also measured under the same conditions. The enhancement is attributed to the introduction of lanthanide metal to the large π-conjugated system, intermacrocycle interaction and two-photon resonance etc.
Fix-lines and stability domain in the vicinity of the coupled third order resonance
Franchetti, Giuliano
2015-01-01
The single particle stability in a circular accelerator is of concern especially for operational regimes involving beam storage of hours. In the proximity to a resonance this stability domain shrinks, and the phase space fragments into a jungle of exotic objects like for instance "fix-lines". The concept of fix-points is easily understandable in a 2D phase space. It becomes quite challenging when the effect of resonances is considered in the 4D phase space, which leads then to the concept of fix-lines. In this paper we investigate the fix-lines in the proximity of a coupled third order resonance and find the relation of these objects with the stability of motion.
Third-order polynomial model for analyzing stickup state laminated structure in flexible electronics
Meng, Xianhong; Wang, Zihao; Liu, Boya; Wang, Shuodao
2017-05-01
Laminated hard-soft integrated structures play a significant role in the fabrication and development of flexible electronics devices. Flexible electronics have advantageous characteristics such as soft and light-weight, can be folded, twisted, flipped inside-out, or be pasted onto other surfaces of arbitrary shapes. In this paper, an analytical model is presented to study the mechanics of laminated hard-soft structures in flexible electronics under a stickup state. Third-order polynomials are used to describe the displacement field, and the principle of virtual work is adopted to derive the governing equations and boundary conditions. The normal strain and the shear stress along the thickness direction in the bi-material region are obtained analytically, which agree well with the results from finite element analysis. The analytical model can be used to analyze stickup state laminated structures, and can serve as a valuable reference for the failure prediction and optimal design of flexible electronics in the future.
Third-order voltage-mode active-C band pass filter
Ranjan, Ashish; Ghosh, Mourina; Paul, Sajal K.
2015-05-01
In this research article, a new third-order voltage-mode active-C asymmetrical band pass filter is proposed. It uses three numbers of current-controlled current conveyors and three numbers of equal-valued capacitors. The topology has the following important features: uses only three active elements, uses three capacitors, uses all grounded capacitors and no resistor is suitable for integrated circuit design, there is no matching constraint, high input impedance, low output impedance, central frequency can easily be electronically controlled by bias current, and frequency response is asymmetrical in nature. The application of the proposed topology in the realisation of a voltage-mode sixth-order symmetrical band pass filter has been demonstrated. The workability of the proposed topology and sixth-order filter has been confirmed by simulation results using 0.35-µm Austria Micro Systems complementary metal oxide semiconductor technology.
Diophantine non-integrability of a third-order recurrence with the Laurent property
International Nuclear Information System (INIS)
Hone, A N W
2006-01-01
We consider a one-parameter family of third-order nonlinear recurrence relations. Each member of this family satisfies the singularity confinement test, has a conserved quantity, and moreover has the Laurent property: all of the iterates are Laurent polynomials in the initial data. However, we show that these recurrences are not Diophantine integrable according to the definition proposed by Halburd (2005 J. Phys. A: Math. Gen. 38 L1). Explicit bounds on the asymptotic growth of the heights of iterates are obtained for a special choice of initial data. As a by-product of our analysis, infinitely many solutions are found for a certain family of Diophantine equations, studied by Mordell, that includes Markoff's equation. (letter to the editor)
Third-order polynomial model for analyzing stickup state laminated structure in flexible electronics
Meng, Xianhong; Wang, Zihao; Liu, Boya; Wang, Shuodao
2018-02-01
Laminated hard-soft integrated structures play a significant role in the fabrication and development of flexible electronics devices. Flexible electronics have advantageous characteristics such as soft and light-weight, can be folded, twisted, flipped inside-out, or be pasted onto other surfaces of arbitrary shapes. In this paper, an analytical model is presented to study the mechanics of laminated hard-soft structures in flexible electronics under a stickup state. Third-order polynomials are used to describe the displacement field, and the principle of virtual work is adopted to derive the governing equations and boundary conditions. The normal strain and the shear stress along the thickness direction in the bi-material region are obtained analytically, which agree well with the results from finite element analysis. The analytical model can be used to analyze stickup state laminated structures, and can serve as a valuable reference for the failure prediction and optimal design of flexible electronics in the future.
Fabrication and third-order nonlinearity of an ultrathin film containing perylene derivatives
International Nuclear Information System (INIS)
Cui Shuang; Jiang Li; Li Yuliang; Huang Changshui; Shi Guang; Liu Huibiao; Li Junbo; Li Cuihong; Song Yinglin; Gan Liangbing; Zhu Daoben
2007-01-01
An ultrathin composite film containing cationic tetra-pyridine perylene tetracarboxylic acid diimide (TPP-I) and an anionic tetra-sulfuric perylene tetracarboxylic acid diimide (TSP-Na) has been fabricated by the electrostatic layer-by-layer self-assembly technique. UV/Vis spectra showed a continuous and uniform deposition process of TPP-I/TSP-Na. The film structure was characterized by the small-angle X-ray diffraction measurement and atomic force microscopy image. We investigated the third-order nonlinearity of the ultrathin film sample at 532 nm. The film exhibited strong saturable nonlinear absorption. The nonlinear absorption coefficient and refractive index of the film sample are - 5.0 x 10 -7 mW -1 and - 1.2 x 10 -14 m 2 W -1 , respectively
Efficient Third-Order Distributed Feedback Laser with Enhanced Beam Pattern
Hu, Qing (Inventor); Lee, Alan Wei Min (Inventor); Kao, Tsung-Yu (Inventor)
2015-01-01
A third-order distributed feedback laser has an active medium disposed on a substrate as a linear array of segments having a series of periodically spaced interstices therebetween and a first conductive layer disposed on a surface of the active medium on each of the segments and along a strip from each of the segments to a conductive electrical contact pad for application of current along a path including the active medium. Upon application of a current through the active medium, the active medium functions as an optical waveguide, and there is established an alternating electric field, at a THz frequency, both in the active medium and emerging from the interstices. Spacing of adjacent segments is approximately half of a wavelength of the THz frequency in free space or an odd integral multiple thereof, so that the linear array has a coherence length greater than the length of the linear array.
Third-order nonlinear optical studies of anthraquinone dyes using a CW He–Ne laser
International Nuclear Information System (INIS)
Pramodini, S; Poornesh, P
2014-01-01
We present investigations on the third-order optical nonlinearity and optical power limiting of anthraquinone dyes. Z-scan measurements were performed using a continuous wave He–Ne laser at 633 nm wavelength as an excitation source. The nonlinear refraction studies exhibited self-defocusing behavior of the dyes. The nonlinear absorption in the dyes was dominated by a reverse saturable absorption process. Self-diffraction ring patterns were observed due to the change in refractive index and thermal lensing. Increase of the electron donating ability of the substituents resulted in enhanced values of the nonlinear optical parameters, establishing the structure–property relationship. The optical limiting study revealed that the dyes possess a lower limiting threshold and clamping level which is very important for eye and sensor protection. Hence, the dyes investigated here emerge as promising candidates for future opto-electronic and photonic device applications such as optical power limiters. (paper)
Third-order nonlinear optical studies of anthraquinone dyes using a CW He-Ne laser
Pramodini, S.; Poornesh, P.
2014-05-01
We present investigations on the third-order optical nonlinearity and optical power limiting of anthraquinone dyes. Z-scan measurements were performed using a continuous wave He-Ne laser at 633 nm wavelength as an excitation source. The nonlinear refraction studies exhibited self-defocusing behavior of the dyes. The nonlinear absorption in the dyes was dominated by a reverse saturable absorption process. Self-diffraction ring patterns were observed due to the change in refractive index and thermal lensing. Increase of the electron donating ability of the substituents resulted in enhanced values of the nonlinear optical parameters, establishing the structure-property relationship. The optical limiting study revealed that the dyes possess a lower limiting threshold and clamping level which is very important for eye and sensor protection. Hence, the dyes investigated here emerge as promising candidates for future opto-electronic and photonic device applications such as optical power limiters.
Second- and third-order nonlinear optical properties of unsubstituted and mono-substituted chalcones
Abegão, Luis M. G.; Fonseca, Ruben D.; Santos, Francisco A.; Souza, Gabriela B.; Barreiros, André Luis B. S.; Barreiros, Marizeth L.; Alencar, M. A. R. C.; Mendonça, Cleber R.; Silva, Daniel L.; De Boni, Leonardo; Rodrigues, J. J.
2016-03-01
This work describes the second and third orders of nonlinear optics properties of unsubstituted chalcone (C15H12O) and mono-substituted chalcone (C16H14O2) in solution, using hyper-Rayleigh scattering and Z-Scan techniques to determine the first molecular hyperpolarizability (β) and the two-photon absorption (2PA) cross section respectively. β Values of 25.4 × 10-30 esu and 31.6 × 10-30 esu, for unsubstituted and mono-substituted chalcone, respectively, dissolved in methanol have been obtained. The highest values of 2PA cross-sections obtained were 9 GM and 14 GM for unsubstituted and mono-substituted chalcone, respectively. The experimental 2PA cross sections obtained for each chalcone are in good agreement with theoretical results.
International Nuclear Information System (INIS)
Srivastava, A.C.; Hazarika, G.C.
1990-01-01
An algorithm based on the shooting method has been developed for the solution of a two-point boundary value problem consisting of a system of third order simultaneous ordinary differential equations. The Falkner-Skan equations for electrically conducting viscous fluid with applied magnetic field has been solved by using this algorithm for various values of the wedge angle and magnetic parameters. The shooting method seems to be well convergent for a system as the results are in good agreement with those obtained by other methods. It is observed that both viscous boundary layer and magnetic boundary layer decrease while velocity as well as magnetic field increase with the increase of the wedge angle. (author). 6 tabs., 7 refs
Energy Technology Data Exchange (ETDEWEB)
Castro, Hemerson P. S.; Alencar, Márcio A. R. C.; Hickmann, Jandir M. [Optics and Materials Group–OPTMA, Universidade Federal de Alagoas, CAIXA POSTAL 2051, 57061-970 Maceió (Brazil); Wender, Heberton [Brazilian Synchrotron National Laboratory (LNLS), CNPEM, Rua Giuseppe Máximo Scolfaro 10.000, 13083-970 Campinas (Brazil); Department of Physics, Universidade Federal do Mato Grosso do Sul, 79070-900, Campo Grande (Brazil); Teixeira, Sergio R. [Institute of Physics, Universidade Federal do Rio Grande do Sul, 91501-970, Porto Alegre (Brazil); Dupont, Jairton [Laboratory of Molecular Catalysis, Institute of Chemistry, Universidade Federal do Rio Grande do Sul, 91501-970, Porto Alegre (Brazil)
2013-11-14
The nonlinear optical responses of gold nanoparticles dispersed in castor oil produced by sputtering deposition were investigated, using the thermally managed Z-scan technique. Particles with spherical shape and 2.6 nm of average diameter were obtained and characterized by transmission electron microscopy and small angle X-ray scattering. This colloid was highly stable, without the presence of chemical impurities, neither stabilizers. It was observed that this system presents a large refractive third-order nonlinear response and a negligible nonlinear absorption. Moreover, the evaluation of the all-optical switching figures of merit demonstrated that the colloidal nanoparticles prepared by sputtering deposition have a good potential for the development of ultrafast photonic devices.
Hopf bifurcation and chaos in a third-order phase-locked loop
Piqueira, José Roberto C.
2017-01-01
Phase-locked loops (PLLs) are devices able to recover time signals in several engineering applications. The literature regarding their dynamical behavior is vast, specifically considering that the process of synchronization between the input signal, coming from a remote source, and the PLL local oscillation is robust. For high-frequency applications it is usual to increase the PLL order by increasing the order of the internal filter, for guarantying good transient responses; however local parameter variations imply structural instability, thus provoking a Hopf bifurcation and a route to chaos for the phase error. Here, one usual architecture for a third-order PLL is studied and a range of permitted parameters is derived, providing a rule of thumb for designers. Out of this range, a Hopf bifurcation appears and, by increasing parameters, the periodic solution originated by the Hopf bifurcation degenerates into a chaotic attractor, therefore, preventing synchronization.
Third-order perturbation theory for van der Waals interaction coefficients
Energy Technology Data Exchange (ETDEWEB)
Tang Liyan; Shi Tingyun [State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences, Wuhan 430071 (China); Yan Zongchao [Center for Cold Atom Physics, Chinese Academy of Sciences, Wuhan 430071 (China); Department of Physics, Wuhan University, Wuhan 430072 (China); Department of Physics, University of New Brunswick, Fredericton, New Brunswick, E3B 5A3 (Canada); Mitroy, J. [School of Engineering, Charles Darwin University, Darwin NT 0909 (Australia)
2011-11-15
The third-order expression for the dispersion interaction between two atoms is written as a sum over lists of transition matrix elements. Particular attention is given to the C{sub 9}/R{sup 9} interaction which occurs in the homonuclear case when one atom is in an S state and the other is in a P state. Numerical values of the C{sub 9} coefficient are given for the homonuclear alkali-metal dimers. The size of the C{sub 9}:C{sub 3} dispersion coefficient ratio increases for the heavier alkali-metal atoms. The C{sub 11} and C{sub 13} coefficients between two helium atoms and lithium atoms in their ground states are also given.
Third order optical nonlinearity and optical limiting studies of propane hydrazides
Naseema, K.; Manjunatha, K. B.; Sujith, K. V.; Umesh, G.; Kalluraya, Balakrishna; Rao, Vijayalakshmi
2012-09-01
Four hydrazones, 2-(4-isobutylphenyl)-N'-[phenylmethylene] propanehydrazide (P1), 2-(4-isobutylphenyl)-N'-[(4- tolyl)methylene] propane hydrazide (P2), 2-(4-isobutylphenyl)-N'-[1-(4- chlorophenyl)ethylidene] propanehydrazide (P3) and 2-(4-isobutylphenyl)-N'-[1-(4-Nitrrophenyl)ethylidene] propane hydrazide (P4) were synthesized and their third order nonlinear optical properties have been investigated using a single beam Z-scan technique with nanosecond laser pulses at 532 nm. The measurement on the compound-P1 is not reported as there is no detectable nonlinear response. Open aperture data of the other three compounds indicate two photon absorption at this wavelength. The nonlinear refractive index n2, nonlinear absorption coefficient β, magnitude of effective third order susceptibility χ(3), the second order hyperpolarizability γh and the coupling factor ρ have been estimated. The values obtained are comparable with the values obtained for 4-methoxy chalcone derivatives and dibenzylideneacetone derivatives. The experimentally determined values of β, n2, Re χ(3) and Im χ(3), γh and ρ of the compound-P4 are 1.42 cm/GW, -0.619 × 10-11 esu, -0.663 × 10-13 esu, 0.22 × 10-13 esu, 0.34 × 10-32 esu and 0.33 respectively. Further the compound-P4 exhibited the best optical power limiting behavior at 532 nm among the compounds studied. Our studies suggest that compounds P2, P3 and P4 are potential candidates for the optical device applications such as optical limiters and optical switches.
International Nuclear Information System (INIS)
Delfin L, A.; Alonso V, G.; Valle G, E. del
2003-01-01
In this work two nodal schemes of finite element are presented, one of second and the other of third order of accurate that allow to determine the radial distribution of power starting from the corresponding reactivities.The schemes here developed were obtained taking as starting point the equation developed by Driscoll et al, the one which is based on the diffusion approach of 1-1/2 energy groups. This equation relates the power fraction of an assemble with their reactivity and with the power fractions and reactivities of the assemblies that its surround it. Driscoll and collaborators they solve in form approximate such equation supposing that the reactivity of each assemble it is but a lineal function of the burnt one of the fuel. The spatial approach carries out it with the classic technique of finite differences centered in mesh. Nevertheless that the algebraic system to which its arrive it can be solved without more considerations introduce some additional suppositions and adjustment parameters that it allows them to predict results comparable to those contributed by three dimensions analysis and this way to reduce the one obtained error when its compare their results with those of a production code like CASMO. Also in the two schemes that here are presented the same approaches of Driscoll were used being obtained errors of the one 10% and of 5% for the second schemes and third order respectively for a test case that it was built starting from data of the Cycle 1 of the Unit 1 of the Laguna Verde Nucleo electric plant. These errors its were obtained when comparing with a computer program based on the matrix response method. It is sought to have this way a quick and efficient tool for the multicycle analysis in the fuel management. However, this model presents problems in the appropriate prediction of the average burnt of the nucleus and of the burnt one by lot. (Author)
Third order wave equation in Duffin-Kemmer-Petiau theory: Massive case
Markov, Yu. A.; Markova, M. A.; Bondarenko, A. I.
2015-11-01
Within the framework of the Duffin-Kemmer-Petiau (DKP) formalism a more consistent approach to the derivation of the third order wave equation obtained earlier by M. Nowakowski [1] on the basis of heuristic considerations is suggested. For this purpose an additional algebraic object, the so-called q -commutator (q is a primitive cubic root of unity) and a new set of matrices ημ instead of the original matrices βμ of the DKP algebra are introduced. It is shown that in terms of these ημ matrices we have succeeded in reducing a procedure of the construction of cubic root of the third order wave operator to a few simple algebraic transformations and to a certain operation of the passage to the limit z →q , where z is some complex deformation parameter entering into the definition of the η -matrices. A corresponding generalization of the result obtained to the case of the interaction with an external electromagnetic field introduced through the minimal coupling scheme is carried out and a comparison with M. Nowakowski's result is performed. A detailed analysis of the general structure for a solution of the first order differential equation for the wave function ψ (x ;z ) is performed and it is shown that the solution is singular in the z →q limit. The application to the problem of construction within the DKP approach of the path integral representation in parasuperspace for the propagator of a massive vector particle in a background gauge field is discussed.
Development and application of a third order scheme of finite differences centered in mesh
International Nuclear Information System (INIS)
Delfin L, A.; Alonso V, G.; Valle G, E. del
2003-01-01
In this work the development of a third order scheme of finite differences centered in mesh is presented and it is applied in the numerical solution of those diffusion equations in multi groups in stationary state and X Y geometry. Originally this scheme was developed by Hennart and del Valle for the monoenergetic diffusion equation with a well-known source and they show that the one scheme is of third order when comparing the numerical solution with the analytical solution of a model problem using several mesh refinements and boundary conditions. The scheme by them developed it also introduces the application of numeric quadratures to evaluate the rigidity matrices and of mass that its appear when making use of the finite elements method of Galerkin. One of the used quadratures is the open quadrature of 4 points, no-standard, of Newton-Cotes to evaluate in approximate form the elements of the rigidity matrices. The other quadrature is that of 3 points of Radau that it is used to evaluate the elements of all the mass matrices. One of the objectives of these quadratures are to eliminate the couplings among the Legendre moments 0 and 1 associated to the left and right faces as those associated to the inferior and superior faces of each cell of the discretization. The other objective is to satisfy the particles balance in weighed form in each cell. In this work it expands such development to multiplicative means considering several energy groups. There are described diverse details inherent to the technique, particularly those that refer to the simplification of the algebraic systems that appear due to the space discretization. Numerical results for several test problems are presented and are compared with those obtained with other nodal techniques. (Author)
Nakano, Masayoshi; Kishi, Ryohei; Yoneda, Kyohei; Inoue, Yudai; Inui, Tomoya; Shigeta, Yasuteru; Kubo, Takashi; Champagne, Benoît
2011-08-11
The third-order nonlinear optical (NLO) properties, at the molecular level, the static second hyperpolarizabilities, γ, of supermolecular systems composed of phenalenyl and pyrene rings linked by acetylene units are investigated by employing the long-range corrected spin-unrestricted density functional theory, LC-UBLYP, method. The phenalenyl based superethylene, superallyl, and superbutadiene in their lowest spin states have intermediate diradical characters and exhibit larger γ values than the closed-shell pyrene based superpolyene systems. The introduction of a positive charge into the phenalenyl based superallyl radical changes the sign of γ and enhances its amplitude by a factor of 35. Although such sign inversion is also observed in the allyl radical and cation systems in their ground state equilibrium geometries, the relative amplitude of γ is much different, that is, |γ(regular allyl cation)/γ(regular allyl radical)| = 0.61 versus |γ(phenalenyl based superallyl cation)/γ(phenalenyl based superallyl radical)| = 35. In contrast, the model ethylene, allyl radical/cation, and butadiene systems with stretched carbon-carbon bond lengths (2.0 Å), having intermediate diradical characters, exhibit similar γ features to those of the phenalenyl based superpolyene systems. This exemplifies that the size dependence of γ as well as its sign change by introducing a positive charge on the phenalenyl based superpolyene systems originate from their intermediate diradical characters. In addition, the change from the lowest to the highest π-electron spin states significantly reduces the γ amplitudes of the neutral phenalenyl based superpolyene systems. For phenalenyl based superallyl cation, the sign inversion of γ (from negative to positive) is observed upon switching between the singlet and triplet states, which is predicted to be associated with a modification of the balance between the positive and negative contributions to γ. The present study paves the way
International Nuclear Information System (INIS)
Chetoui, Manel; Malti, Rachid; Thomassin, Magalie; Aoun, Mohamed; Najar, Slah; Abdelkrim, Naceur
2011-01-01
This paper deals with continuous-time system identification using fractional models in a noisy input/output context. The third-order cumulants based least squares method (tocls) is extended here to fractional models. The derivatives of the third-order cumulants are computed using a new fractional state variable filter. A numerical example is used to demonstrate the performance of the proposed method called ftocls (fractional third-order cumulants based least squares). The effect of the signal-to-noise ratio and the hyperparameter is studied.
Altürk, Sümeyye; Avcı, Davut; Tamer, Ömer; Atalay, Yusuf; Şahin, Onur
2016-11-01
A cobalt(II) complex of 6-methylpicolinic acid, [Co(6-Mepic)2(H2O)2]·2H2O, was prepared and fully determined by single crystal X-ray crystal structure analysis as well as FT-IR, FT-Raman. UV-vis spectra were recorded within different solvents, to illustrate electronic transitions and molecular charge transfer within complex 1. The coordination sphere of complex 1 is a distorted octahedron according to single crystal X-ray results. Moreover, DFT (density functional theory) calculations with HSEH1PBE/6-311 G(d,p) level were carried out to back up the experimental results, and form base for future work in advanced level. Hyperconjugative interactions, intramolecular charge transfer (ICT), molecular stability and bond strength were researched by the using natural bond orbital (NBO) analysis. X-ray and NBO analysis results demonsrate that O-H···O hydrogen bonds between the water molecules and carboxylate oxygen atoms form a 2D supramolecular network, and also adjacent 2D networks connected by C-H···π and π···π interactions to form a 3D supramolecular network. Additionally, the second- and third-order nonlinear optical parameters of complex 1 were computed at DFT/HSEH1PBE/6-311 G(d,p) level. The refractive index (n) was calculated by using the Lorentz-Lorenz equation in order to investigate polarization behavior of complex 1 in different solvent polarities. The first-order static hyperpolarizability (β) value is found to be lower than pNA value because of the inversion symmetry around Co (II). But the second-order static hyperpolarizability (γ) value is 2.45 times greater than pNA value (15×10-30 esu). According to these results, Co(II) complex can be considered as a candidate to NLO material. Lastly molecular electrostatic potential (MEP), frontier molecular orbital energies and related molecular parameters for complex 1 were evaluated.
Some measurements of H/D polarizability isotope effects using differential refractometry
International Nuclear Information System (INIS)
Foster Smith, M.; Van Hook, W.A.
1989-01-01
Refractive index differences between the H and D isomers of some common molecules in the liquid phase were measured between 404.7 and 690.0 nm. The data are combined with information on molar volume isotope effects to yield values for H/D isotope effects on the static polarizability, the vibrational contribution to the static and frequency dependent parts of the polarizability, and the H/D isotope effect on the second moment of the electronic charge distribution. The present results suffice to demonstrate the practicability of this technique to measure the components of the polarizability listed above. However for accurate resolution of the vibrational and second moment contributions, refractive index data of still greater precision will be required. (orig.)
Lu, Yujie; Douraghy, Ali; Machado, Hidevaldo B.; Stout, David; Tian, Jie; Herschman, Harvey; Chatziioannou, Arion F.
2009-11-01
Bioluminescence imaging has been extensively applied to in vivo small animal imaging. Quantitative three-dimensional bioluminescent source information obtained by using bioluminescence tomography can directly and much more accurately reflect biological changes as opposed to planar bioluminescence imaging. Preliminary simulated and experimental reconstruction results demonstrate the feasibility and promise of bioluminescence tomography. However, the use of multiple approximations, particularly the diffusion approximation theory, affects the quality of in vivo small animal-based image reconstructions. In the development of new reconstruction algorithms, high-order approximation models of the radiative transfer equation and spectrally resolved data introduce new challenges to the reconstruction algorithm and speed. In this paper, an SP3-based (the third-order simplified spherical harmonics approximation) spectrally resolved reconstruction algorithm is proposed. The simple linear relationship between the unknown source distribution and the spectrally resolved data is established in this algorithm. A parallel version of this algorithm is realized, making BLT reconstruction feasible for the whole body of small animals especially for fine spatial domain discretization. In simulation validations, the proposed algorithm shows improved reconstruction quality compared with diffusion approximation-based methods when high absorption, superficial sources and detection modes are considered. In addition, comparisons between fine and coarse mesh-based BLT reconstructions show the effects of numerical errors in reconstruction image quality. Finally, BLT reconstructions using in vivo mouse experiments further demonstrate the potential and effectiveness of the SP3-based reconstruction algorithm.
Photo-physics of third-order nonlinear optical processes in organic dyes
International Nuclear Information System (INIS)
Delysse, Stephane
1997-01-01
We study some aspects of the nonlinear picosecond photo-physics in organic dyes using Kerr ellipsometry. The aim is to establish link between the photo-physics and nonlinear optics in these compounds. First, we study coherent processes directly linked to the third-order susceptibility. Thus, we measure two-photon absorption spectra of large internal charge transfer dyes. We take into account all coupling between three electronic states which can interfere to explain the particular response of some stilbene dyes. On the second hand, we expose a more photophysical approach to determine the S 1 → S n transition energies and moments using the measurement of excited state absorption cross sections. These results allow the prediction of the susceptibilities relevant to alternative nonlinear optical methods. Nevertheless, the stationary approach hides the complex relaxation processes which can take place in organic dyes. As an illustration, we study the formation and disappearance of a TICT (Twisted intramolecular charge transfer) in a pyrylium salt in solvents of increasing viscosity. (author) [fr
Third-order nonlinear optical response of Ag-CdSe/PVA hybrid nanocomposite
International Nuclear Information System (INIS)
Tripathi, S.K.; Kaur, Ramneek; Kaur, Jaspreet; Sharma, Mamta
2015-01-01
Hybrid nanocomposites of II-VI semiconductor nanoparticles are gaining great interest in nonlinear optoelectronic devices. Present work includes the characterization of CdSe polymer nanocomposite prepared by chemical in situ technique. From X-ray diffraction, the hexagonal wurtzite structure of nanoparticles has been confirmed with spherical morphology from transmission electron microscopy. Ag-CdSe hybrid polymer nanocomposite has been prepared chemically at different Ag concentrations. The presence of Ag in hybrid nanocomposite has been confirmed with energy-dispersive X-ray spectroscopy. The effect of varying Ag concentration on the linear and nonlinear optical properties of the nanocomposites has been studied. In linear optical parameters, the linear absorption coefficient, refractive index, extinction coefficient and optical conductivity have been calculated. The third-order nonlinear optical properties have been observed with open- and closed-aperture Z-scan technique. The large nonlinear refractive index ∝10 -5 cm 2 /W with self-focusing behaviour is due to the combined effect of quantum confinement and thermo-optical effects. The enhanced nonlinearity with increasing Ag content is due to the surface plasmon resonance, which enhances the local electric field near the nanoparticle surface. Thus, Ag-CdSe hybrid polymer nanocomposite has favourable nonlinear optical properties for various optoelectronic applications. (orig.)
Third-order nonlinear optical response of Ag-CdSe/PVA hybrid nanocomposite
Energy Technology Data Exchange (ETDEWEB)
Tripathi, S.K.; Kaur, Ramneek; Kaur, Jaspreet; Sharma, Mamta [Panjab University, Department of Physics, Center of Advanced Study in Physics, Chandigarh (India)
2015-09-15
Hybrid nanocomposites of II-VI semiconductor nanoparticles are gaining great interest in nonlinear optoelectronic devices. Present work includes the characterization of CdSe polymer nanocomposite prepared by chemical in situ technique. From X-ray diffraction, the hexagonal wurtzite structure of nanoparticles has been confirmed with spherical morphology from transmission electron microscopy. Ag-CdSe hybrid polymer nanocomposite has been prepared chemically at different Ag concentrations. The presence of Ag in hybrid nanocomposite has been confirmed with energy-dispersive X-ray spectroscopy. The effect of varying Ag concentration on the linear and nonlinear optical properties of the nanocomposites has been studied. In linear optical parameters, the linear absorption coefficient, refractive index, extinction coefficient and optical conductivity have been calculated. The third-order nonlinear optical properties have been observed with open- and closed-aperture Z-scan technique. The large nonlinear refractive index ∝10{sup -5} cm{sup 2}/W with self-focusing behaviour is due to the combined effect of quantum confinement and thermo-optical effects. The enhanced nonlinearity with increasing Ag content is due to the surface plasmon resonance, which enhances the local electric field near the nanoparticle surface. Thus, Ag-CdSe hybrid polymer nanocomposite has favourable nonlinear optical properties for various optoelectronic applications. (orig.)
Sound transmission across orthotropic cylindrical shells using third-order shear deformation theory
Directory of Open Access Journals (Sweden)
M. H. Shojaeefard
Full Text Available The objective of this paper is representation of an analytical solution to calculate transmission loss (TL of an arbitrarily thick cylindrically orthotropic shell, immersed in a fluid medium with a uniform external airflow and contains internal fluids. The shell is assumed to be infinitely long and is excited by an oblique plane wave. The displacements are expanded as cubic functions of the thickness coordinate to present an analytical solution based on Third-order Shear Deformation Theory (TSDT. Equations of motion of the shell are then obtained using virtual work method. By solving shell vibration as well as acoustic wave equations simultaneously, the exact solution for TL is obtained. Predictions with the presented models are compared with those of previous models (CST and FSDT for thin shells. Similar results are achieved as the effects of shear and rotation on TL are not noticeable in a thin shell. However, the model introduced here exhibits more accurate results for thick shells where the shear and rotation effects become more significant in lower R/h ratios. Additionally, the effects of related parameters on TL such as material and geometrical properties are discussed.
AGE CLASSIFICATION BASED ON FEATURES EXTRACTED FROM THIRD ORDER NEIGHBORHOOD LOCAL BINARY PATTERN
Directory of Open Access Journals (Sweden)
Pullela S.V.V.S.R. Kumar
2014-11-01
Full Text Available The present paper extended the work carried out by Kumar et. al. [10] on Third order Neighbourhood LBP (TN-LBP and derived an approach that estimates pattern trends on the outer cell of TN-LBP. The present paper observed and noted that the TN-LBP forms two types of V-patterns on the outer cell of TN-LBP i.e. Outer Right V Patterns (ORVP and Outer Left V Patterns (OLVP. The ORLP and OLVP of TN-LBP consist of 5 pixels each. The present paper derived Grey Level Co-occurrence Matrix (GLCM features based on LBP values of ORVP and OLVP. This GLCM is named as ORLVP-GLCM (Outer cell Right and Left V-Patterns of GLCM and on this four features are evaluated to classify human into child (0 to 12 years, young (13 to 30 years, middle aged (31 to 50 years and senior adult (above 60 years. The proposed method is experimented on FGNET, GOOGLE and Scanned facial images and the results are compared with the existing methods. The results demonstrate the efficiency of the proposed method over the existing methods.
Physical origin of third order non-linear optical response of porphyrin nanorods
Energy Technology Data Exchange (ETDEWEB)
Mongwaketsi, N., E-mail: nanky@tlabs.ac.za [NANOAFNET, MRD- iThemba LABS, 1 Old Faure Road, Somerset West 7129 (South Africa); CSIR Biosciences, P.O. Box 395, Pretoria 0001 (South Africa); Khamlich, S. [NANOAFNET, MRD- iThemba LABS, 1 Old Faure Road, Somerset West 7129 (South Africa); Pranaitis, M. [LUNAM Universite, Universite d' Angers, CNRS UMR 6200, Laboratoire MOLTECH-Anjou, 2 bd Lavoisier, 49045 ANGERS cedex (France); Sahraoui, B., E-mail: bouchta.sahraoui@univ-angers.fr [LUNAM Universite, Universite d' Angers, CNRS UMR 6200, Laboratoire MOLTECH-Anjou, 2 bd Lavoisier, 49045 ANGERS cedex (France); Khammar, F. [Universite Cherif Messadia, BP: 1553, Souk-Ahras 41000 (Algeria); Garab, G. [Institute of Plant Biology, Biological Research Centre, P.O. Box 521, Szeged H-6701 (Hungary); Sparrow, R. [CSIR Biosciences, P.O. Box 395, Pretoria 0001 (South Africa); Maaza, M. [NANOAFNET, MRD- iThemba LABS, 1 Old Faure Road, Somerset West 7129 (South Africa)
2012-06-15
The non-linear optical properties of porphyrin nanorods were studied using Z-scan, Second and Third harmonic generation techniques. We investigated in details the heteroaggregate behaviour formation of [H{sub 4}TPPS{sub 4}]{sup 2-} and [SnTPyP]{sup 2+} mixture by means of the UV-VIS spectroscopy and aggregates structure and morphology by transmission electron microscopy. The porphyrin nanorods under investigation were synthesized by self assembly and molecular recognition method. They have been optimized in view of future application in the construction of the light harvesting system. The focus of this study was geared towards understanding the influence of the type of solvent used on these porphyrins nanorods using spectroscopic and microscopic techniques. Highlights: Black-Right-Pointing-Pointer We synthesized porphyrin nanorods by self assembly and molecular recognition method. Black-Right-Pointing-Pointer TEM images confirmed solid cylindrical shapes. Black-Right-Pointing-Pointer UV-VIS spectroscopy showed the decrease in the absorbance peaks of the precursors. Black-Right-Pointing-Pointer The enhanced third-order nonlinearities were observed.
Third-order Intermodulation Reduction in Mobile Power Amplifiers by the First Stage Bias Control
Directory of Open Access Journals (Sweden)
J. H. Jung
2012-06-01
Full Text Available In this paper, the third order intermodulation distortion (IMD3 of three-stage power amplifier (PA is analyzed using the Volterra series. The analysis explains how the total IMD3 of the three-stage power amplifier can be reduced by the first-stage bias condition. The three-stage PA, which is fabricated using InGaP/GaAs hetero-junction bipolar transistor (HBT, operates with an optimized first driver stage bias for higher P1dB and good gain flatness. The power amplifier has been designed for 1626.5 MHz~1660.5 MHz satellite mobile communications. With π/4 DQPSK modulation signals, this PA can deliver a highly linear output power of 33 dBm from 3.6V supply voltage. At 33 dBm output power, it shows a gain of 31.9 dB, a power-added efficiency (PAE of 39.8%, an adjacent channel power ratio (ACPR of -28.2 dBc at a 31.25 KHz offset frequency.
Role of third-order dispersion in chirped Airy pulse propagation in single-mode fibers
Cai, Wangyang; Wang, Lei; Wen, Shuangchun
2018-04-01
The dynamic propagation of the initial chirped Airy pulse in single-mode fibers is studied numerically, special attention being paid to the role of the third-order dispersion (TOD). It is shown that for the positive TOD, the Airy pulse experiences inversion irrespective of the sign of initial chirp. The role of TOD in the dynamic propagation of the initial chirped Airy pulse depends on the combined sign of the group-velocity dispersion (GVD) and the initial chirp. If the GVD and chirp have the opposite signs, the chirped Airy pulse compresses first and passes through a breakdown area, then reconstructs a new Airy pattern with opposite acceleration, with the breakdown area becoming small and the main peak of the new Airy pattern becoming asymmetric with an oscillatory structure due to the positive TOD. If the GVD and chirp have the same signs, the finite-energy Airy pulse compresses to a focal point and then inverses its acceleration, in the case of positive TOD, the distance to the focal point becoming smaller. At zero-dispersion point, the finite-energy Airy pulse inverses to the opposite acceleration at a focal point, with the tight-focusing effect being reduced by initial chirp. Under the effect of negative TOD, the initial chirped Airy pulse disperses and the lobes split. In addition, in the anomalous dispersion region, for strong nonlinearity, the initial chirped Airy pulse splits and enters a soliton shedding regime.
Media polarity and concentration roles on the third order nonlinear behaviors of thiazine dyes
Khadem Sadigh, M.; Zakerhamidi, M. S.
2018-03-01
Nonlinear optical materials play important roles in optics and photonics. In order to improve the performance of these materials, in this paper, we tried to find effective methods for controlling the nonlinear responses of thiazine dyes. Our experimental results indicate that molecular linear properties, media polarity, concentration and excitation beam properties with different contributions play significant roles on the saturable and reverse saturable absorption characteristics of thiazine dyes. In real, competition between these effective parameters leads to appearance of various third order nonlinear responses. Although by excitation wavelengths near the absorption peaks and at high powers, dye molecules tend to indicate reverse saturable absorption characteristics in polar protic solvents by increasing the concentration, saturable absorption characteristics were observed in polar aprotic solvents. Furthermore, the samples displayed the same behaviors in different solvent media at low powers and for excitation wavelengths far from absorption peaks. Therefore, by controlling the nonlinear responses of thiazine dyes, these materials can indicate both saturable and reverse saturable absorption characteristics that increase their applications in optics and photonics devices.
Large enhancement of third-order nonlinear effects with a resonant all-dielectric metasurface
Directory of Open Access Journals (Sweden)
Samad Jafar-Zanjani
2016-11-01
Full Text Available A novel low-profile nonlinear metasurface, consisting of a single-layer of all-dielectric material, is proposed and numerically investigated by a nonlinear full-wave finite-difference time-domain (FDTD method. The proposed metasurface is transparent for low, and opaque for high values of incident light intensity. The metasurface design is broadly applicable to enhancement of intrinsic nonlinearities of any material with a sufficiently high refractive index contrast. We illustrate the ability of this design to enhance intrinsic nonlinear absorption of a transition metal oxide, vanadium pentoxide (V2O5, with resonant metasurface elements. The complex third-order nonlinear susceptibility (χ(3 for V2O5, representing both nonlinear refraction and absorption is considered in FDTD simulations. Our design achieves high initial transparency (>90% for low incident light intensity. An order of magnitude decrease in the required input light intensity threshold for nonlinear response of the metasurface is observed in comparison with an unpatterend film. The proposed all-dielectric metasurface in this work is ultrathin and easy to fabricate. We envision a number of applications of this design for thin film coatings that offer protection against high-power laser radiation.
Third-order gas-liquid phase transition and the nature of Andrews critical point
Directory of Open Access Journals (Sweden)
Tian Ma
2011-12-01
Full Text Available The main objective of this article is to study the nature of the Andrews critical point in the gas-liquid transition in a physical-vapor transport (PVT system. A dynamical model, consistent with the van der Waals equation near the Andrews critical point, is derived. With this model, we deduce two physical parameters, which interact exactly at the Andrews critical point, and which dictate the dynamic transition behavior near the Andrews critical point. In particular, it is shown that 1 the gas-liquid co-existence curve can be extended beyond the Andrews critical point, and 2 the transition is first order before the critical point, second-order at the critical point, and third order beyond the Andrews critical point. This clearly explains why it is hard to observe the gas-liquid phase transition beyond the Andrews critical point. Furthermore, the analysis leads naturally the introduction of a general asymmetry principle of fluctuations and the preferred transition mechanism for a thermodynamic system. The theoretical results derived in this article are in agreement with the experimental results obtained in (K. Nishikawa and T. Morita, Fluid behavior at supercritical states studied by small-angle X-ray scattering, Journal of Supercritical Fluid, 13 (1998, pp. 143-148. Also, the derived second-order transition at the critical point is consistent with the result obtained in (M. Fisher, Specific heat of a gas near the critical point, Physical Review, 136:6A (1964, pp. A1599-A1604.
Explicit formulation of second and third order optical nonlinearity in the FDTD framework
Varin, Charles; Emms, Rhys; Bart, Graeme; Fennel, Thomas; Brabec, Thomas
2018-01-01
The finite-difference time-domain (FDTD) method is a flexible and powerful technique for rigorously solving Maxwell's equations. However, three-dimensional optical nonlinearity in current commercial and research FDTD softwares requires solving iteratively an implicit form of Maxwell's equations over the entire numerical space and at each time step. Reaching numerical convergence demands significant computational resources and practical implementation often requires major modifications to the core FDTD engine. In this paper, we present an explicit method to include second and third order optical nonlinearity in the FDTD framework based on a nonlinear generalization of the Lorentz dispersion model. A formal derivation of the nonlinear Lorentz dispersion equation is equally provided, starting from the quantum mechanical equations describing nonlinear optics in the two-level approximation. With the proposed approach, numerical integration of optical nonlinearity and dispersion in FDTD is intuitive, transparent, and fully explicit. A strong-field formulation is also proposed, which opens an interesting avenue for FDTD-based modelling of the extreme nonlinear optics phenomena involved in laser filamentation and femtosecond micromachining of dielectrics.
Pion Polarizability Status Report (2017)
Moinester, Murray
2017-01-01
The electric ${\\alpha}_{\\pi}$ and magnetic $\\beta_{\\pi}$ charged pion Compton polarizabilities are of fundamental interest in the low-energy sector of quantum chromodynamics (QCD).They are directly linked to the phenomenon of spontaneously broken chiral symmetry within QCD and to the dynamics of the pion-photon interaction.The combination (${\\alpha}_{\\pi}-\\beta_{\\pi}$) was measured by:(1) CERN COMPASS via radiative pion Primakoff scattering (Bremsstrahlung) in the nuclear Coulomb field, ${\\pi...
International Nuclear Information System (INIS)
Jiang, Jun; Mitroy, J.; Cheng, Yongjun; Bromley, M.W.J.
2015-01-01
Effective oscillator strength distributions are systematically generated and tabulated for the alkali atoms, the alkaline-earth atoms, the alkaline-earth ions, the rare gases and some miscellaneous atoms. These effective distributions are used to compute the dipole, quadrupole and octupole static polarizabilities, and are then applied to the calculation of the dynamic polarizabilities at imaginary frequencies. These polarizabilities can be used to determine the long-range C 6 , C 8 and C 10 atom–atom interactions for the dimers formed from any of these atoms and ions, and we present tables covering all of these combinations
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.
Density Functional Studies of Molecular Polarizabilities. 10. Fulvenes and Fulvalenes
Directory of Open Access Journals (Sweden)
Humberto J. SoscÃƒÂºn Machado
2000-09-01
Full Text Available We report accurate Ab Initio Hartree Fock (HF and Density Functional Theory (DFT studies of the static dipole polarizabilities and first hyperpolarizabilities of the [n] fulvene and the [n,m] fulvalene series of molecules (with n, m = 3,5,7. Calculations are also reported for the parent cycloalkenes: cyclopropene, cyclopentadiene and cycloheptatriene (1-3 respectively. Geometries were optimized at the HF/6-311G(3d,2p level of theory. All the fulvenes (4-6 and the smaller fulvalenes (7, 9 and 10 are found to be planar. Pentaheptafulvalene (11 is slightly non-planar whilst heptafulvalene (12 has a folded C2h structure. Calculated C-C bond lengths are consistently smaller than the experimental values. Dipole polarizabilities and non-zero hyperpolarizabilities 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. Dipole polarizabilities correlate well with those given on the basis of atom additivity. Molecules (8, (9 and (11 show very large dipole hyperpolarizabilities.
Event horizons in the Polarizable Vacuum Model
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...
Adnan Abdullah Qasem; G. N. Shinde
2013-01-01
Wider Passband Third-order Active-R Filter with Multifeedback Signal for different Center Frequencies f0 configuration is proposed. This paper discusses a new configuration to realize third-order low pass, band pass and high pass. The presented circuit uses Multifeedback signal, OP-AMP and passive components. This filter is useful for high frequency operation, monolithic IC implementation and is easy to design .This circuit gives three filter functions low-pass, high-pass and band-pass. This ...
Computational analysis of electronic polarizabilities in Thomas ...
African Journals Online (AJOL)
The electric polarizability,α, of a molecule is a measure of its ability to respond to an electric field and acquire an electric dipole moment, μ. The electric polarizability, α has been calculated for several ions and atoms by obtaining the perturbation of wave functions by an external field from a numerical solution of differential ...
Wang, Junmei; Cieplak, Piotr; Li, Jie; Hou, Tingjun; Luo, Ray; Duan, Yong
2011-03-31
In this work, four types of polarizable models have been developed for calculating interactions between atomic charges and induced point dipoles. These include the Applequist, Thole linear, Thole exponential model, and the Thole Tinker-like. The polarizability models have been optimized to reproduce the experimental static molecular polarizabilities obtained from the molecular refraction measurements on a set of 420 molecules reported by Bosque and Sales. We grouped the models into five sets depending on the interaction types, that is, whether the interactions of two atoms that form the bond, bond angle, and dihedral angle are turned off or scaled down. When 1-2 (bonded) and 1-3 (separated by two bonds) interactions are turned off, 1-4 (separated by three bonds) interactions are scaled down, or both, all models including the Applequist model achieved similar performance: the average percentage error (APE) ranges from 1.15 to 1.23%, and the average unsigned error (AUE) ranges from 0.143 to 0.158 Å(3). When the short-range 1-2, 1-3, and full 1-4 terms are taken into account (set D models), the APE ranges from 1.30 to 1.58% for the three Thole models, whereas the Applequist model (DA) has a significantly larger APE (3.82%). The AUE ranges from 0.166 to 0.196 Å(3) for the three Thole models, compared with 0.446 Å(3) for the Applequist model. Further assessment using the 70-molecule van Duijnen and Swart data set clearly showed that the developed models are both accurate and highly transferable and are in fact have smaller errors than the models developed using this particular data set (set E models). The fact that A, B, and C model sets are notably more accurate than both D and E model sets strongly suggests that the inclusion of 1-2 and 1-3 interactions reduces the transferability and accuracy.
DEFF Research Database (Denmark)
Fasano, Andrea; Rasmussen, Henrik K.
2017-01-01
A third order accurate, in time and space, finite element scheme for the numerical simulation of three- dimensional time-dependent flow of the molecular stress function type of fluids in a generalized formu- lation is presented. The scheme is an extension of the K-BKZ Lagrangian finite element...
Third-order particle-hole ring diagrams with contact-interactions and one-pion exchange
Kaiser, N.
2017-05-01
The third-order particle-hole ring diagrams are evaluated for a NN-contact interaction of the Skyrme type. The pertinent four-loop coefficients in the energy per particle \\bar{E}(kf) ˜ kf^{5+2n} are reduced to double integrals over cubic expressions in Euclidean polarization functions. Dimensional regularization of divergent integrals is performed by subtracting power divergences and the validity of this method is checked against the known analytical results at second order. The complete \\mathcal{O}(p2) NN-contact interaction is obtained by adding two tensor terms and their third-order ring contributions are also calculated in detail. The third-order ring energy arising from long-range 1π -exchange is computed and it is found that direct and exchange contributions are all attractive. The very large size of the three-ring energy due to point-like 1π-exchange, \\bar{E}(k_{f0}) ˜eq -92 MeV at saturation density, is however in no way representative for that of realistic chiral NN-potentials. Moreover, the third-order (particle-particle and hole-hole) ladder diagrams are evaluated with the full \\mathcal{O}(p2) contact interaction, and the simplest three-ring contributions to the isospin-asymmetry energy A(kf)˜ kf5 are studied.
DEFF Research Database (Denmark)
Karpman, V.I.; Shagalov, A.G.; Juul Rasmussen, J.
2002-01-01
The behavior of steady quasisoliton solutions to the extended third-order nonlinear Schrodinger (NLS) equation is studied in two cases: (i) when the coefficients in the equation approach the Hirota conditions, and (ii) near the limit of the regular NLS equation. (C) 2002 Published by Elsevier...
Augustine Muwamba; Devendra M. Amatya; Carl C. Trettin; James B. Glover
2016-01-01
Monitoring of stream water chemistry in forested watersheds provides information to environmental scientists that relate management operations to hydrologic and biogeochemical processes. We used data for the first order watershed, WS80, and second order watershed, WS79, at Santee Experimental Forest. We also used data from a third order watershed, WS78, to...
Directory of Open Access Journals (Sweden)
Youliang Fu
2016-01-01
Full Text Available This paper is concerned with the asymptotic properties of solutions to a third-order nonlinear neutral delay differential equation with distributed deviating arguments. Several new theorems are obtained which ensure that every solution to this equation either is oscillatory or tends to zero. Two illustrative examples are included.
Classification of Simple Oxides: A Polarizability Approach
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.
High-precision measurements and theoretical calculations of indium excited-state polarizabilities
Vilas, N. B.; Wang, B.-Y.; Rupasinghe, P. M.; Maser, D. L.; Safronova, M. S.; Safronova, U. I.; Majumder, P. K.
2018-02-01
We report measurements of the scalar and tensor static polarizabilities of the 115In7 p1 /2 and 7 p3 /2 excited states using two-step diode laser spectroscopy in an atomic beam. These scalar polarizabilities are one to two orders of magnitude larger than for lower-lying indium states due to the close proximity of the 7 p and 6 d states. For the scalar polarizabilities, we find values (in atomic units) of 1.811 (4 ) ×105a03 and 2.876 (6 ) ×105a03 for the 7 p1 /2 and 7 p3 /2 states, respectively. We determine the tensor polarizability component of the 7 p3 /2 state to be -1.43 (18 ) ×104a03 . These measurements set high-precision benchmarks of the transition properties for highly excited states in trivalent atomic systems. We also present ab initio calculations of these quantities and other In polarizabilities using two high-precision relativistic methods to make a global comparison of the accuracies of the two approaches. The precision of the experiment is sufficient to differentiate between the two theoretical methods as well as to allow precise determination of the indium 7 p -6 d matrix elements. The results obtained in this paper are applicable to other heavier and more complicated systems, and provide much needed guidance for the development of even more precise theoretical approaches.
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...... a nonequilibrium formulation of the environmental response. In our formulation of polarizable embedding we explicitly take into account the full self-consistent many-body environmental response from both ground and excited states. The PE-DFT method can be applied to any molecular system, e.g., proteins...
Thangaraj, M.; Vinitha, G.; Sabari Girisun, T. C.; Anandan, P.; Ravi, G.
2015-10-01
Optical nonlinearity of metal complexes of p-nitrophenolate (M=Li, Na and K) in ethanol is studied by using a continuous wave (cw) diode pumped Nd:YAG laser (532 nm, 50 mW). The predominant mechanism of observed nonlinearity is thermal in origin. The nonlinear refractive index and the nonlinear absorption coefficient of the samples were found to be in the order of 10-8 cm2/W and 10-3 cm/W respectively. Magnitude of third-order optical parameters varies according to the choice of alkali metal chosen for metal complex formation of p-nitrophenolate. The third-order nonlinear susceptibility was found to be in the order of 10-6 esu. The observed saturable absorption and the self-defocusing effect were used to demonstrate the optical limiting action at 532 nm by using the same cw laser beam.
Mordik, S N
2002-01-01
The third-order transfer matrices are calculated for an electrostatic toroidal sector condenser using a rigorously conserved matrix method that implies the conservation of the beam phase volume at each step in the calculations. The transfer matrices (matrizants) obtained, include the fringing-field effect due to the stray fields. In the case of a rectangular distribution of the field components along the optical axis, the analytical expressions for all aberration coefficients, including the dispersion ones, are derived accurate to the third-order terms. In simulations of real fields with the stray field width other than zero, a smooth distribution of the field components is used for which similar aberration coefficients were calculated by means of the conserved numerical method . It has been found that for a smooth model, as the stray field width tends to zero, the aberration coefficients approach the corresponding aberration values in the rectangular model.
Directory of Open Access Journals (Sweden)
Bulley Simon
2010-08-01
Full Text Available Abstract Although taurine and glutamate are the most abundant amino acids conducting neural signals in the central nervous system, the communication between these two neurotransmitters is largely unknown. This study explores the interaction of taurine and glutamate in the retinal third-order neurons. Using specific antibodies, both taurine and taurine transporters were localized in photoreceptors and Off-bipolar cells, glutamatergic neurons in retinas. It is possible that Off-bipolar cells release juxtaposed glutamate and taurine to activate the third-order neurons in retina. The interaction of taurine and glutamate was studied in acutely dissociated third-order neurons in whole-cell patch-clamp recording and Ca2+ imaging. We find that taurine effectively reduces glutamate-induced Ca2+ influx via ionotropic glutamate receptors and voltage-dependent Ca2+ channels in the neurons, and the effect of taurine was selectively inhibited by strychnine and picrotoxin, but not GABA receptor antagonists, although GABA receptors are present in the neurons. A CaMKII inhibitor partially reversed the effect of taurine, suggesting that a Ca2+/calmodulin-dependent pathway is involved in taurine regulation. On the other hand, a rapid influx of Ca2+ through ionotropic glutamate receptors could inhibit the amplitude and kinetics of taurine-elicited currents in the third-order neurons, which could be controlled with intracellular application of BAPTA a fast Ca2+ chelator. This study indicates that taurine is a potential neuromodulator in glutamate transmission. The reciprocal inhibition between taurine and glutamate in the postsynaptic neurons contributes to computation of visual signals in the retinal neurons.
Energy Technology Data Exchange (ETDEWEB)
Tan, Min; Liu, Qiming, E-mail: qmliu@whu.edu.cn [Wuhan University, Key Laboratory of Artificial Micro- and Nano-structures of Ministry of Education, School of Physics and Technology (China)
2016-12-15
Taking advantage of the channel confinement of mesoporous films to prevent the agglomeration of Ag nanoparticles to achieve large third-order optical nonlinearity in amorphous materials, Ag-loaded composite mesoporous silica film was prepared by the electrochemical deposition method on ITO substrate. Ag ions were firstly transported into the channels of mesoporous film by the diffusion and binding force of channels, which were reduced to nanoparticles by applying suitable voltage. The existence and uniform distribution of Ag nanoparticles ranging in 1–10 nm in the mesoporous silica thin films were exhibited by UV spectrophotometer, X-ray powder diffraction (XRD), transmission electron microscopy (TEM), and X-ray photoelectron spectroscopy (XPS) measurements. The third-order optical nonlinearity induced by Ag nanoparticles was studied by the Z-scan technique. Due to the local field surface plasmon resonance, the maximum third-order nonlinear optical susceptibility of Ag-loaded composite mesoporous silica film is 1.53×10{sup −10} esu, which is 1000 times larger than that of the Ag-contained chalcogenide glasses which showed large nonlinearity in amorphous materials.
Minamida, Yuka; Kishi, Ryohei; Fukuda, Kotaro; Matsui, Hiroshi; Takamuku, Shota; Yamane, Masaki; Tonami, Takayoshi; Nakano, Masayoshi
2018-02-06
Tunability of the open-shell character, charge asymmetry, and third-order nonlinear optical (NLO) properties of covalently linked (hetero)phenalenyl dimers are investigated by using the density functional theory method. By changing the molecular species X and substitution position (i, j) for the linker part, a variety of intermonomer distances R and relative alignments between the phenalenyl dimers can be realized from the geometry optimizations, resulting in a wide-range tuning of diradical character y and charge asymmetry. It is found that the static second hyperpolarizabilities along the stacking direction, γ yyyy , are one-order enhanced for phenalenyl dimer systems exhibiting intermediate y, a feature that is in good agreement with the "y-γ correlation". By replacing the central carbon atoms of the phenalenyl rings with a boron or a nitrogen, we have also designed covalently linked heterophenalenyl dimers. The introduction of such a charge asymmetry to the open-shell systems, which leads to closed-shell ionic ground states, is found to further enhance the γ yyyy values of the systems having longer intermonomer distance R with intermediate ionic character, that is, charge asymmetry. The present results demonstrate a promising potential of covalently linked NLO dimers with intermediate open-shell/ionic characters as a new building block of highly efficient NLO systems. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.
Polarizational stopping power of heavy-ion diclusters in two-dimensional electron liquids
International Nuclear Information System (INIS)
Ballester, D.; Fuentes, A. M.; Tkachenko, I. M.
2007-01-01
The in-plane polarizational stopping power of heavy-ion diclusters in a two-dimensional strongly coupled electron liquid is studied. Analytical expressions for the stopping power of both fast and slow projectiles are derived. To go beyond the random-phase approximation we make use of the inverse dielectric function obtained by means of the method of moments and some recent analytical expressions for the static local-field correction factor
Maidur, Shivaraj R.; Patil, Parutagouda Shankaragouda; Ekbote, Anusha; Chia, Tze Shyang; Quah, Ching Kheng
2017-09-01
In the present work, the title chalcone, (2E)-3-(4-fluorophenyl)-1-(4-{[(1E)-(4-fluorophenyl) methylene]amino}phenyl)prop-2-en-1-one (abbreviated as FAMFC), was synthesized and structurally characterized by single-crystal X-ray diffraction. The compound is crystallized in the monoclinic system with non-centrosymmetric space group P21 and hence it satisfies the essential condition for materials to exhibit second-order nonlinear optical properties. The molecular structure was further confirmed by using FT-IR and 1H NMR spectroscopic techniques. The title crystal is transparent in the Vis-NIR region and has a direct band gap. The third-order nonlinear optical properties were investigated in solution (0.01 M) by Z-scan technique using a continuous wave (CW) DPSS laser at the wavelength of 532 nm. The title chalcone exhibited significant two-photon absorption (β = 35.8 × 10- 5 cm W- 1), negative nonlinear refraction (n2 = - 0.18 × 10- 8 cm2 W- 1) and optical limiting (OL threshold = 2.73 kJ cm- 2) under the CW regime. In support of the experimental results, a comprehensive theoretical study was carried out on the molecule of FAMFC using density functional theory (DFT). The optimized geometries and frontier molecular orbitals were calculated by employing B3LYP/6-31 + G level of theory. The optimized molecular structure was confirmed computationally by IR vibrational and 1H NMR spectral analysis. The experimental UV-Vis-NIR spectrum was interpreted using computational chemistry under time-dependent DFT. The static and dynamic NLO properties such as dipole moments (μ), polarizability (α), and first hyperpolarizabilities (β) were computed by using finite field method. The obtained dynamic first hyperpolarizability β(- 2ω;ω,ω) at input frequency ω = 0.04282 a.u. is predicted to be 161 times higher than urea standard. The electronic excitation energies and HOMO-LUMO band gap for FAMFC were also evaluated by DFT. The experimental and theoretical results are in good
Maidur, Shivaraj R; Patil, Parutagouda Shankaragouda; Ekbote, Anusha; Chia, Tze Shyang; Quah, Ching Kheng
2017-09-05
In the present work, the title chalcone, (2E)-3-(4-fluorophenyl)-1-(4-{[(1E)-(4-fluorophenyl) methylene]amino}phenyl)prop-2-en-1-one (abbreviated as FAMFC), was synthesized and structurally characterized by single-crystal X-ray diffraction. The compound is crystallized in the monoclinic system with non-centrosymmetric space group P2 1 and hence it satisfies the essential condition for materials to exhibit second-order nonlinear optical properties. The molecular structure was further confirmed by using FT-IR and 1 H NMR spectroscopic techniques. The title crystal is transparent in the Vis-NIR region and has a direct band gap. The third-order nonlinear optical properties were investigated in solution (0.01M) by Z-scan technique using a continuous wave (CW) DPSS laser at the wavelength of 532nm. The title chalcone exhibited significant two-photon absorption (β=35.8×10 -5 cmW -1 ), negative nonlinear refraction (n 2 =-0.18×10 -8 cm 2 W -1 ) and optical limiting (OL threshold=2.73kJcm -2 ) under the CW regime. In support of the experimental results, a comprehensive theoretical study was carried out on the molecule of FAMFC using density functional theory (DFT). The optimized geometries and frontier molecular orbitals were calculated by employing B3LYP/6-31+G level of theory. The optimized molecular structure was confirmed computationally by IR vibrational and 1 H NMR spectral analysis. The experimental UV-Vis-NIR spectrum was interpreted using computational chemistry under time-dependent DFT. The static and dynamic NLO properties such as dipole moments (μ), polarizability (α), and first hyperpolarizabilities (β) were computed by using finite field method. The obtained dynamic first hyperpolarizability β(-2ω;ω,ω) at input frequency ω=0.04282a.u. is predicted to be 161 times higher than urea standard. The electronic excitation energies and HOMO-LUMO band gap for FAMFC were also evaluated by DFT. The experimental and theoretical results are in good agreement
Energy Technology Data Exchange (ETDEWEB)
Ganguly, Jayanta [Department of Chemistry, Brahmankhanda Basapara High School, Basapara, Birbhum 731 215, West Bengal (India); Ghosh, Manas, E-mail: pcmg77@rediffmail.com [Department of Chemistry, Physical Chemistry Section, Visva Bharati University, Santiniketan, Birbhum 731 235, West Bengal (India)
2015-02-02
Highlights: • Linear and nonlinear polarizabilities of quantum dot are studied. • Quantum dot is doped with a repulsive impurity. • Doped system is subject to Gaussian white noise. • Dopant migrates under damped condition. • Noise-damping coupling affects polarizabilities. - Abstract: We investigate the profiles of diagonal components of static and frequency-dependent linear, first, and second nonlinear polarizabilities of repulsive impurity doped quantum dot. We have considered propagation of dopant within an environment that damps the motion. Simultaneous presence of noise inherent to the system has also been considered. The dopant has a Gaussian potential and noise considered is a Gaussian white noise. The doped system is exposed to an external electric field which could be static or time-dependent. Noise undergoes direct coupling with damping and the noise-damping coupling strength appears to be a crucial parameter that designs the profiles of polarizability components. This happens because the coupling strength modulates the dispersive and asymmetric character of the system. The frequency of external field brings about additional features in the profiles of polarizability components. The present investigation highlights some useful features in the optical properties of doped quantum dots.
Directory of Open Access Journals (Sweden)
Gai Gongqi
2011-01-01
Full Text Available Abstract This article studies the boundary value problems for the third-order nonlinear singular difference equations Δ 3 u ( i - 2 + λ a ( i f ( i , u ( i = 0 , i ∈ [ 2 , T + 2 ] , satisfying five kinds of different boundary value conditions. This article shows the existence of positive solutions for positone and semi-positone type. The nonlinear term may be singular. Two examples are also given to illustrate the main results. The arguments are based upon fixed point theorems in a cone. MSC [2008]: 34B15; 39A10.
Indian Academy of Sciences (India)
adjoint operator is bounded and the perturbation is ... Keywords. Trace formula; spectral shift function; perturbations of self-adjoint operators. 1. Introduction. Notations. .... j=1 j−1. ∑ k=0. Ar− j−1. Y(A + X)k X Aj−k−1, leading to the estimate. ∥. ∥.
Indian Academy of Sciences (India)
adjoint operator is bounded and the .... This paper is organized as follows. In § 2, we establish the formula (1.4) for bounded ..... projection onto Ker(MAτ )) is continuous and since X1τ ≡ P0(τ)X we get that the map. [0, 1] τ −→ X1τ is continuous.
Directory of Open Access Journals (Sweden)
T. William Bentley
2015-05-01
Full Text Available Hydrolyses of acid derivatives (e.g., carboxylic acid chlorides and fluorides, fluoro- and chloroformates, sulfonyl chlorides, phosphorochloridates, anhydrides exhibit pseudo-first order kinetics. Reaction mechanisms vary from those involving a cationic intermediate (SN1 to concerted SN2 processes, and further to third order reactions, in which one solvent molecule acts as the attacking nucleophile and a second molecule acts as a general base catalyst. A unified framework is discussed, in which there are two reaction channels—an SN1-SN2 spectrum and an SN2-SN3 spectrum. Third order rate constants (k3 are calculated for solvolytic reactions in a wide range of compositions of acetone-water mixtures, and are shown to be either approximately constant or correlated with the Grunwald-Winstein Y parameter. These data and kinetic solvent isotope effects, provide the experimental evidence for the SN2-SN3 spectrum (e.g., for chloro- and fluoroformates, chloroacetyl chloride, p-nitrobenzoyl p-toluenesulfonate, sulfonyl chlorides. Deviations from linearity lead to U- or V-shaped plots, which assist in the identification of the point at which the reaction channel changes from SN2-SN3 to SN1-SN2 (e.g., for benzoyl chloride.
International Nuclear Information System (INIS)
Yakovenko, S N
2011-01-01
To study second- and third-order statistical moments in a quasi-steady turbulent region observed in stratified flows over obstacles after the wave breaking, the direct simulation method developed for variable density fields is used. The data of runs at Re = 4000, F h = 0.6 (based on obstacle height and inflow velocity) are used to obtain time dependence and spatial distributions of Reynolds stress tensor components, turbulent kinetic energy, scalar variance, triple correlations, and terms of budgets of their transport equations. The analysis shows that the global balance for both scalar variance and turbulent kinetic energy is between mean-shear production, advection and dissipation, whereas locally buoyant production and turbulent transport due to third-order moments are significant. For normal Reynolds stresses, the pressure-strain term is important too, providing the redistribution of stress components. The studies allow us not only to explore the turbulent patch by means of statistical moments, but also to examine closure assumptions for separate items and evaluate geophysically interesting quantities produced from the averaged data.
Energy Technology Data Exchange (ETDEWEB)
Sivakumar, B.; Mohan, R. [Preidency College, Bangalore (India); Raj, S. Gokul [RR and Dr. SR Technical Univ., Avadi (India); Kumar, G. Ramesh [Anna Univ., Arni (India)
2012-11-15
Single crystals of lithium potassium phthalate (LiKP) were successfully grown from aqueous solution by solvent evaporation technique. The grown crystals were characterized by single crystal X-ray diffraction. The lithium potassium phthalate C{sub 16} H{sub 12} K Li{sub 3} O{sub 11} belongs to triclinic system with the following unit-cell dimensions at 298(2) K; a = 7.405(5) A; b = 9.878(5) A; c = 13.396(5) A; α = 71.778(5) .deg.; β = 87.300(5) .deg.; γ = 85.405(5) .deg.; having a space group P1. Mass spectrometric analysis provides the molecular weight of the compound and possible ways of fragmentations occurs in the compound. Thermal stability of the crystal was also studied by both simultaneous TGA/DTA analyses. The UV-Vis-NIR spectrum shows a good transparency in the whole of Visible and as well as in the near IR range. Third order nonlinear optical studies have also been studied by Z-scan technique. Nonlinear absorption and nonlinear refractive index were found out and the third order bulk susceptibility of compound was also estimated.
Shanthi, A.; Krishnan, C.; Selvarajan, P.
2014-03-01
An organic single crystal of Urea Adipic acid (UAA) was successfully grown in methanol solvent by slow solvent evaporation technique at room temperature (30 °C). The structure of grown crystal was elucidated from the X-ray diffraction study and it belongs to monoclinic system with centrosymmetric space group P21/c. The optical transmission spectrum of UAA has been recorded and its theoretical calculations were carried out to determine the linear optical constants such as linear absorption coefficient, extinction coefficient, refractive index and reflectance etc. The third-order nonlinearities of UAA crystal have been investigated by Z-scan method. The values of nonlinear refractive index (n2), the absorption coefficient (β) and third-order nonlinear susceptibility (χ(3)) are found to be the order of 0.96 × 10-10 cm2/W, 1.248 × 10-4 cm/W and 6.44 × 10-8 esu respectively. Fourier Transform Infra Red and Raman spectroscopy studies reveal the intermolecular interactions present in the UAA sample. The dielectric and mechanical measurements of the title compound are also reported.
Shanthi, A; Krishnan, C; Selvarajan, P
2014-03-25
An organic single crystal of Urea Adipic acid (UAA) was successfully grown in methanol solvent by slow solvent evaporation technique at room temperature (30 °C). The structure of grown crystal was elucidated from the X-ray diffraction study and it belongs to monoclinic system with centrosymmetric space group P21/c. The optical transmission spectrum of UAA has been recorded and its theoretical calculations were carried out to determine the linear optical constants such as linear absorption coefficient, extinction coefficient, refractive index and reflectance etc. The third-order nonlinearities of UAA crystal have been investigated by Z-scan method. The values of nonlinear refractive index (n2), the absorption coefficient (β) and third-order nonlinear susceptibility (χ((3))) are found to be the order of 0.96×10(-10) cm(2)/W, 1.248×10(-4) cm/W and 6.44×10(-8) esu respectively. Fourier Transform Infra Red and Raman spectroscopy studies reveal the intermolecular interactions present in the UAA sample. The dielectric and mechanical measurements of the title compound are also reported. Copyright © 2013 Elsevier B.V. All rights reserved.
Priyadharshini, A.; Kalainathan, S.
2018-04-01
2-(4-fluorobenzylidene) malononitrile (FBM), an organic third order nonlinear (TONLO) single crystal with the dimensions of 32 × 7 × 11 mm3, has been successfully grown in acetone solution by slow evaporation technique at 35 °C. The crystal system (triclinic), space group (P-1) and crystalline purity of the titular crystal were measured by single crystal and powder X-ray diffraction, respectively. The molecular weight and the multiple functional groups of the FBM material were confirmed through the mass and FT-IR spectral analysis. UV-Vis-NIR spectral study enroles that the FBM crystal exhibits excellent transparency (83%) in the entire visible and near infra-red region with a wide bandgap 2.90 eV. The low dielectric constant (εr) value of FBM crystal is appreciable for microelectronics industry applications. Thermal stability and melting point (130.09 °C) were ascertained by TGA-DSC analysis. The laser-induced surface damage threshold (LDT) value of FBM specimen is found to be 2.14 GW/cm2, it is fairly good compared to other reported NLO crystals. The third - order nonlinear optical character of the FBM crystal was confirmed through the typical single beam Z-scan technique. All these finding authorized that the organic crystal of FBM is favorably suitable for NLO applications.
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. Copyright © 2012 Wiley Periodicals, Inc.
Charged pions polarizability measurement at COMPASS
Guskov, A
2010-01-01
The pion electromagnetic structure can be probed in $\\pi^{−}+(A,Z)\\rightarrow\\pi^{-}+(A,Z)+\\gamma$ Compton scattering in inverse kinematics (Primakoff reaction) and described by the electric $(\\alpha_{\\pi})$ and the magnetic $(\\beta_{\\pi})$ polarizabilities that depend on the rigidity of pion’s internal structure as a composite particle. Values for pion polarizabilities can be extracted from the comparison of the differential cross section for scattering of point-like pions with the measured cross section. The opportunity to measure pion polarizability via the Primakoff reaction at the COMPASS experiment was studied with $a$ $\\pi^{-}$ beam of 190 GeV during pilot run 2004. The obtained results were used for preparation of the new data taking which was performed in 2009.
Measurement of the pion polarizabilities at COMPASS
Guskov, A V
2006-01-01
The electromagnetic structure of pions is probed in $\\pi\\gamma$ Compton scattering in inverse kinematics (Primakoff effect) and described by the electric ($\\alpha_{\\pi}$) and magnetic ($\\beta_{\\pi}$) polarizabilities, that depend on the rigidity of pion’s internal structure as a composite particle. Values for pion polarizabilities can be extracted from the comparison of the theoretically predicted (under approximation of unstructured pion) cross section of Primakoff scattering and the measured cross section. The high beam intensity, good spectrometer resolution, the high rate capability, the high acceptance and possibility to use pion and muon beams, that are unique to the COMPASS experiment provide the tools to measure precisely the pion polarizabilities in the $\\pi^{-} + (A,Z)\\rightarrow\\pi^{-} + (A,Z) + \\gamma$ Primakoff reaction. This cross section is related to the cross section of Compton scattering on pion. A precise tracking system, electromagnetic and hadron calorimeters provide good conditions for...
Polarizable Density Embedding Coupled Cluster Method
DEFF Research Database (Denmark)
Hršak, Dalibor; Olsen, Jógvan Magnus Haugaard; Kongsted, Jacob
2018-01-01
by an embedding potential consisting of a set of fragment densities obtained from calculations on isolated fragments with a quantum-chemistry method such as Hartree-Fock (HF) or Kohn-Sham density functional theory (KS-DFT) and dressed with a set of atom-centered anisotropic dipole-dipole polarizabilities......). In the PDE-CC method, the smaller, but chemically important core region is described with a high-level CC method. The environment surrounding the core region can be separated into two levels of description: an inner and an outer region. The effect of the inner region on the core region is described......We present the theory and implementation of the polarizable density embedding (PDE) model in combination with coupled cluster (CC) theory (PDE-CC). This model has been implemented in the Dalton quantum chemistry program by adapting the CC code to the polarizable embedding library (PElib...
Gopal, S. Veena; Chitrambalam, S.; Joe, I. Hubert
2018-01-01
Third-order nonlinear response of synthesized polyethylene glycol coated Fe3O4 nanoparticles dispersed in a suitable solvent, polyethylene glycol has been studied. The structural characterization of the synthesized magnetite nanoparticles were carried out. The linear optical property of the synthesized magnetite nanoparticles was investigated using UV-visible technique. Both closed and open aperture Z-scan techniques have been performed at 532 nm with pulse width 5 ns and repetition rate 10 Hz. It was found that polyethylene glycol coated magnetite exhibits reverse saturable absorption, with significant nonlinear absorption coefficient. Two-photon absorption intensity dependent positive nonlinear refraction coefficients indicate self focusing phenomena. Results show that higher concentration gives better nonlinear and optical limiting properties.
Behzadi, Kobra; Baghelani, Masoud
2014-05-01
This paper presents a third order continuous time current mode ΣΔ modulator for WLAN 802.11b standard applications. The proposed circuit utilized feedback architecture with scaled and optimized DAC coefficients. At circuit level, we propose a modified cascade current mirror integrator with reduced input impedance which results in more bandwidth and linearity and hence improves the dynamic range. Also, a very fast and precise novel dynamic latch based current comparator is introduced with low power consumption. This ultra fast comparator facilitates increasing the sampling rate toward GHz frequencies. The modulator exhibits dynamic range of more than 60 dB for 20 MHz signal bandwidth and OSR of 10 while consuming only 914 μW from 1.8 V power supply. The FoM of the modulator is calculated from two different methods, and excellent performance is achieved for proposed modulator.
Hao, Y. X.; Zhang, W.
2010-05-01
The present investigation focuses on the research of the nonlinear vibration of a cantilevered FGMs rectangular plate subjected to the transversal excitation. Materials properties of the constituents are graded in the thickness direction according to a power law distribution and are assumed to be temperature-dependent and vary along the thickness direction. In the framework of the Reddy's Third-order shear deformation plate theory, the governing equations of motion for the cantilever FGMs rectangular plate are derived by using the Hamilton's principle. The thermal effect due to one-dimensional temperature gradient is included in the analysis. The equations of motion can be reduced two-degree-of-freedom nonlinear system under the external excitations using the Galerkin's method. Using numerical method, the control equations are analyzed to obtain the response curves. A detailed parametric study is conducted to show the influences of the material properties on dynamic responses of the nonlinear vibration of the cantilever FGM plate.
Third-order spontaneous parametric down-conversion in thin optical fibers as a photon-triplet source
Energy Technology Data Exchange (ETDEWEB)
Corona, Maria [Instituto de Ciencias Nucleares, Universidad Nacional Autonoma de Mexico, apdo. postal 70-543, DF 04510 Mexico City (Mexico); Departamento de Optica, Centro de Investigacion Cientifica y de Educacion Superior de Ensenada, Apartado Postal 2732, BC 22860 Ensenada (Mexico); Garay-Palmett, Karina; U' Ren, Alfred B. [Instituto de Ciencias Nucleares, Universidad Nacional Autonoma de Mexico, apdo. postal 70-543, DF 04510 Mexico City (Mexico)
2011-09-15
We study the third-order spontaneous parametric down-conversion (TOSPDC) process, as a means to generate entangled photon triplets. Specifically, we consider thin optical fibers as the nonlinear medium to be used as the basis for TOSPDC in configurations where phase matching is attained through the use of more than one fiber transverse modes. Our analysis in this paper, which follows from our earlier paper [Opt. Lett. 36, 190-192 (2011)], aims to supply experimentalists with the details required in order to design a TOSPDC photon-triplet source. Specifically, our analysis focuses on the photon triplet state, on the rate of emission, and on the TOSPDC phase-matching characteristics for the cases of frequency-degenerate and frequency nondegenerate TOSPDC.
Pramodini, S.; Poornesh, P.
2014-11-01
We report thermally induced third-order nonlinearity and optical limiting behaviour of Indigo Carmine dye. z-Scan technique was used to determine the sign and magnitude of absorptive and refractive nonlinearities. Continuous wave (CW) He-Ne laser operating at 633 nm was used as source of excitation. In open aperture z-scan experiments, samples exhibited reverse saturable absorption (RSA) process. For closed aperture z-scan experiments, samples revealed self-defocusing property. The presence of donor and acceptor groups in the structure increases the conjugation length and in turn increases the optical nonlinearity. Induced self-diffraction rings pattern was recorded for the samples and it is attributed to refractive index change and thermal lensing. Also, optical limiting and clamping studies were carried out for various input power. Optical clamping of about ~1 mW was observed. This endorses that the dye under investigation is a positive candidate for opto-electronic and photonic applications.
Third-order spontaneous parametric down-conversion in thin optical fibers as a photon-triplet source
International Nuclear Information System (INIS)
Corona, Maria; Garay-Palmett, Karina; U'Ren, Alfred B.
2011-01-01
We study the third-order spontaneous parametric down-conversion (TOSPDC) process, as a means to generate entangled photon triplets. Specifically, we consider thin optical fibers as the nonlinear medium to be used as the basis for TOSPDC in configurations where phase matching is attained through the use of more than one fiber transverse modes. Our analysis in this paper, which follows from our earlier paper [Opt. Lett. 36, 190-192 (2011)], aims to supply experimentalists with the details required in order to design a TOSPDC photon-triplet source. Specifically, our analysis focuses on the photon triplet state, on the rate of emission, and on the TOSPDC phase-matching characteristics for the cases of frequency-degenerate and frequency nondegenerate TOSPDC.
Directory of Open Access Journals (Sweden)
Kobra Behzadi
2014-05-01
Full Text Available This paper presents a third order continuous time current mode ΣΔ modulator for WLAN 802.11b standard applications. The proposed circuit utilized feedback architecture with scaled and optimized DAC coefficients. At circuit level, we propose a modified cascade current mirror integrator with reduced input impedance which results in more bandwidth and linearity and hence improves the dynamic range. Also, a very fast and precise novel dynamic latch based current comparator is introduced with low power consumption. This ultra fast comparator facilitates increasing the sampling rate toward GHz frequencies. The modulator exhibits dynamic range of more than 60 dB for 20 MHz signal bandwidth and OSR of 10 while consuming only 914 μW from 1.8 V power supply. The FoM of the modulator is calculated from two different methods, and excellent performance is achieved for proposed modulator.
K$_{-}$ and K$_{-}$ polarizability from kaonic atoms
Backenstoss, Gerhard; Bergström, I; Bunaciu, T; Egger, J; Hagelberg, R; Hultberg, S; Koch, H; Lynen, Y; Ritter, H G; Schwitter, A; Tauscher, L
1973-01-01
The K/sup -/ mass was determined from kaonic atomic X-rays from Au and Ba to be 493.691+or-0.040 MeV. An upper limit for the polarizability of the K/sup -/ was found to be 0.020 fm/sup 3/ at 90% confidence. (18 refs).
Size-scaling behaviour of the electronic polarizability of one-dimensional interacting systems
Chiappe, G.; Louis, E.; Vergés, J. A.
2018-05-01
Electronic polarizability of finite chains is accurately calculated from the total energy variation of the system produced by small but finite static electric fields applied along the chain direction. Normalized polarizability, that is, polarizability divided by chain length, diverges as the second power of length for metallic systems but approaches a constant value for insulating systems. This behaviour provides a very convenient way to characterize the wave-function malleability of finite systems as it avoids the need of attaching infinite contacts to the chain ends. Hubbard model calculations at half filling show that the method works for a small U = 1 interaction value that corresponds to a really small spectral gap of 0.005 (hopping t = ‑1 is assumed). Once successfully checked, the method has been applied to the long-range hopping model of Gebhard and Ruckenstein showing 1/r hopping decay (Gebhard and Ruckenstein 1992 Phys. Rev. Lett. 68 244; Gebhard et al 1994 Phys. Rev. B 49 10926). Metallicity for U values below the reported metal-insulator transition is obtained but the surprise comes for U values larger than the critical one (when a gap appears in the spectral density of states) because a steady increase of the normalized polarizability with size is obtained. This critical size-scaling behaviour can be understood as corresponding to a molecule which polarizability is unbounded. We have checked that a real transfer of charge from one chain end to the opposite occurs as a response to very small electric fields in spite of the existence of a large gap of the order of U for one-particle excitations. Finally, ab initio quantum chemistry calculations of realistic poly-acetylene chains prove that the occurrence of such critical behaviour in real systems is unlikely.
Anomalous alignment dependence of the third-order harmonic of H2+ ions in intense laser fields
Jin, Ying-Jun; Tong, Xiao-Min; Toshima, Nobuyuki
2012-11-01
We studied the high-harmonic generation of H2+ ions in an intense laser field by solving the time-dependent Schrödinger equation in prolate spheroidal coordinates. By analyzing the power spectra of the harmonics with the electric field polarized along the molecular axis, we found that the yield of the third-order harmonic drops by several orders of magnitude at a specified aligned angle between the laser polarization direction and the molecular axis. The laser polarization angle of the minimum depends on the internuclear distance and it disappears both in the separated- and united-atom limits. This infers that the minimum is associated with the molecular symmetry. By decomposing individual contributions of the σ and π states, we identified that the minimum is attributed to the cancellation of the induced dipole moments of the σ and π states, like a dynamical Cooper minimum, but the position of the minimum can be tuned by the laser intensity for a given internuclear distance.
Karthigha, S.; Krishnamoorthi, C.
2018-03-01
An organic quinolinium derivative nonlinear optical (NLO) crystal, 1-ethyl-2-[2-(4-nitro-phenyl)-vinyl]-quinolinium iodide (PNQI) was synthesized and successfully grown by slow evaporation solution growth technique. Formation of a crystalline compound was confirmed by single crystal X-ray diffraction. The quinolinium compound PNQI crystallizes in the triclinic crystal system with a centrosymmetric space group of P-1 symmetry. The molecular structure of PNQI was confirmed by 1H NMR and 13C NMR spectral studies. The thermal properties of the crystal have been investigated by thermogravimetric (TG) and differential scanning calorimetry (DSC) studies. The optical characteristics obtained from UV-Vis-NIR spectral data were described and the cut-off wavelength observed at 506 nm. The etching study was performed to analyse the growth features of PNQI single crystal. The third order NLO properties such as nonlinear refractive index (n2), nonlinear absorption coefficient (β) and nonlinear susceptibility (χ (3)) of the crystal were investigated using Z-scan technique at 632.8 nm of Hesbnd Ne laser.
International Nuclear Information System (INIS)
Huber, Alfred
2007-01-01
In this paper, Lie's method is used to calculate solutions of a third order non-linear system of partial differential equations (nPDE). In our previous paper [Huber A. Appl Math Comput 2005;166/2:464], we have applied the tanh-method to generate solutions, in this case special class of solutions in form of traveling wave results (single soliton solutions as well as class of irregular solutions). Therefore, general families of solutions are of basic interest. Moreover, a complete characterization of the group properties is given. We determine the Lie point symmetry vector fields and calculate similarity 'ansaetze' for the first time. Further, we also derive a few non-linear transformations and some similarity solutions are obtained. The main purpose for the application of Lie's method is of course the fact that we are able to calculate class of general solutions which do not underlie such strong restrictions as in the case of traveling wave 'ansaetze'. Otherwise, it is necessary to perform a group analysis in order to improve the solution manifold by an alternative way. Moreover, a criterion for the integrability via the Painleve-conjecture is given and further, families of solutions in term of elliptic functions are derived via Lie's approach for the first time. Although no extensive studies are known up to this time a physical background of the considered system cannot exclude in future
Directory of Open Access Journals (Sweden)
Pengzhen Chen
2017-05-01
Full Text Available Modulation model of radar backscatters is an important topic in the remote sensing of oceanic internal wave by synthetic aperture radar (SAR. Previous studies related with the modulation models were analyzed mainly based on the hypothesis that ocean surface waves are Gaussian distributed. However, this is not always true for the complicated ocean environment. Research has showed that the measurements are usually larger than the values predicted by modulation models for the high frequency radars (X-band and above. In this paper, a new modulation model was proposed which takes the third-order statistics of the ocean surface into account. It takes the situation into consideration that the surface waves are Non-Gaussian distributed under some conditions. The model can explain the discrepancy between the measurements and the values calculated by the traditional models in theory. Furthermore, it can accurately predict the modulation for the higher frequency band. The model was verified by the experimental measurements recorded in a wind wave tank. Further discussion was made about applicability of this model that it performs better in the prediction of radar backscatter modulation compared with the traditional modulation model for the high frequency band radar or under lager wind speeds.
Directory of Open Access Journals (Sweden)
Ruzanna Kh. Makaova
2017-12-01
Full Text Available In this paper we study the boundary value problem for a degenerating third order equation of hyperbolic type in a mixed domain. The equation under consideration in the positive part of the domain coincides with the Hallaire equation, which is a pseudoparabolic type equation. Moreover, in the negative part of the domain it coincides with a degenerating hyperbolic equation of the first kind, the particular case of the Bitsadze–Lykov equation. The existence and uniqueness theorem for the solution is proved. The uniqueness of the solution to the problem is proved with the Tricomi method. Using the functional relationships of the positive and negative parts of the domain on the degeneration line, we arrive at the convolution type Volterra integral equation of the 2nd kind with respect to the desired solution by a derivative trace. With the Laplace transform method, we obtain the solution of the integral equation in its explicit form. At last, the solution to the problem under study is written out explicitly as the solution of the second boundary-value problem in the positive part of the domain for the Hallaire equation and as the solution to the Cauchy problem in the negative part of the domain for a degenerate hyperbolic equation of the first kind.
Polarizabilities of the beryllium clock transition
International Nuclear Information System (INIS)
Mitroy, J.
2010-01-01
The polarizabilities of the three lowest states of the beryllium atom are determined from a large basis configuration interaction calculation. The polarizabilities of the 2s 2 1 S e ground state (37.73a 0 3 ) and the 2s2p 3 P 0 o metastable state (39.04a 0 3 ) are found to be very similar in size and magnitude. This leads to an anomalously small blackbody radiation shift at 300 K of -0.018(4) Hz for the 2s 2 1 S e -2s2p 3 P 0 o clock transition. Magic wavelengths for simultaneous trapping of the ground and metastable states are also computed.
Axial polarizability and weak currents in nuclei
International Nuclear Information System (INIS)
Ericson, M.
1977-01-01
The weak interaction nucleonic coupling constants in nuclei are modified by the presence of the neighbouring nucleons. One type of modification is due to the virtual excitation of the isobars through meson exchange. The influence of the isobars is described by means of the nuclear axial polarizability coefficient. This polarizability is known; it is linked to the p-wave πN scattering volume. A relation is derived between the axial nuclear current and the pion field which incorporates the polarizability effects. This relation has an electromagnetic analogue. It is then possible to derive the axial and pseudoscalar coupling constants from a knowledge of the pion field. This field in turn obeys a Klein-Gordon equation which has to include the isobaric excitations. The propagation of the pion field is similar to that of an electromagnetic wave in a dielectric medium. The strong interaction coupling constant is shown to be renormalized in nuclei by the effect of the various types of correlations. (author)
Cao, Jingming; Xiaver, Jolly
2017-10-01
We manipulated the simulation and apparatus to generate the entangled quantum photons by the enhanced higher quality factor in waveguide of whispering gallery mode resonator in silica microsphere. As the several nonlinear optics effects have been validated in micro-disk (lithium niobate materials based), others micro-cavity (microfiber and micro ring on the chip) and second harmonic generation (SHG) on the surface of silica microsphere because of the characterization of enhanced higher quality factor Q and smaller volume mode in these resonator. However until now for the second third nonlinearity of spontaneous parametric down conversion (SPDC), third order nonlinearity of spontaneous parametric down conversion (TOSPDC) and spontaneous four wave mixing (SFWM) in whispering gallery mode (WGM) resonator of silica microsphere rarely have not been fully investigated and verified to generate the triple and pair entangled photons where are widely applied on the applications of biosensor, quantum communications and spectroscopy, respectively. Specially, the features of silica microsphere have attracted many applications due to the simple fabrication, simplified materials melted by silica fiber. The work we demonstrated in this paper based on the breaking of the dispersion rules to make perfect phase matching in normal dispersion in silica microsphere depending on the blue laser spectrum in visible spectrum, then manipulated the modified size of microsphere to detune the pump laser of free spectral range (FSR) and both shift the geometrical dispersion are characterized in the variation of FSR given by (see PDF for equation), where n is refractive index, R is the microspheres radius and m is mode numbers in resonator, to compensate the materials dispersion given by (see PDF for equation), where c is the speed of light and λ is pump laser wavelength to fulfill the perfect phase matching in parametric down conversion regimes and the modeling fabrication coupling results also
Exact third-order density perturbation and one-loop power spectrum in general dark energy models
Directory of Open Access Journals (Sweden)
Seokcheon Lee
2014-09-01
Full Text Available Under the standard perturbation theory (SPT, we obtain the fully consistent third-order density fluctuation and kernels for the general dark energy models without using the Einstein–de Sitter (EdS universe assumption for the first time. We also show that even though the temporal and spatial components of the SPT solutions cannot be separable, one can find the exact solutions to any order in general dark energy models. With these exact solutions, we obtain the less than % error correction of one-loop matter power spectrum compared to that obtained from the EdS assumption for k=0.1 hMpc−1 mode at z=0(1,1.5. Thus, the EdS assumption works very well at this scale. However, if one considers the correction for P13, the error is about 6 (9, 11% for the same mode at z=0(1,1.5. One absorbs P13 into the linear power spectrum in the renormalized perturbation theory (RPT and thus one should use the exact solution instead of the approximation one. The error on the resummed propagator N of RPT is about 14 (8, 6% at z=0(1,1.5 for k=0.4 hMpc−1. For k=1 hMpc−1, the error correction of the total matter power spectrum is about 3.6 (4.6, 4.5% at z=0(1,1.5. Upcoming observation is required to archive the sub-percent accuracy to provide the strong constraint on the dark energy and this consistent solution is prerequisite for the model comparison.
Yan, Ling; Zhao, Ying; Han, Cui-xiang; Tong, Xiao-li
2007-11-01
By placing 5 mm- and 0.1 mm mesh bags with Dracontomelon duperreanum (Anacardiaceae) and Syzygium jambos (Myrtaceae) litters in the Hengshishui Stream, a third-order stream in northern Guangdong of China, this paper studied the decomposition of the litters and the colonization of macro-invertebrates over a 101-day period. The results showed that the decomposition rate of D. duperreanum litter in 5 mm- and 0.1 mm mesh bags was 0.0247 d(-1) and 0.0151 d(-1), while that of S. jambos litter was 0.0108 d(-1) and 0.0095 d(-1), respectively, indicating that D. duperreanum litter decomposed faster than S. jambos litter, and the decomposition rates of these two kinds of litters were higher in coarse mesh bag than in fine mesh bag. Among the colonized macro-invertebrate functional feeding groups, scraper occupied the highest proportion (36%), followed by collector (33%), predator (25%), and shredder (6%). At the middle and late stages of the experiment, the total number of individuals and the numbers and densities of dominant groups of macroinvertebrates on D. duperreanum litter were significantly higher than those on S. jambos litter. It was suggested that in the subtropical medium-size streams where shredders are few or absent, scrapers play an important role in the breakdown of litter. The low decomposition rate of S. jambos litter was mainly due to its high content of polyphenols which inhibits microbial activity and makes the litter less eatable to the macro-invertebrates.
Relativistic Quadrupole Polarizability for the Ground State of Hydrogen-Like Ions
International Nuclear Information System (INIS)
Zhang Yong-Hu; Zhang Xian-Zhou; Tang Li-Yan; Shi Ting-Yun; Mitroy Jim
2012-01-01
The static quadrupole polarizabilities for hydrogen-like ions from Z = 1 to Z = 100 in the 1S 1/2 ground state are calculated to high precision by solving the Dirac equation using the B-spline Galerkin method. The results are consistent with the expression of Kaneko [J. Phys. B 10 (1977) 3347] at low Z. The quadrupole oscillator strength sum Σ n f (2) gn is computed to be zero to a very high degree of precision. (atomic and molecular physics)
Pion polarizability in nonlocal quark model
International Nuclear Information System (INIS)
Efimov, G.V.; Okhlopkova, V.A.
1978-01-01
The γγ→ππ amplitude was calculated in nonlocal quark model in the fourth order on the perturbation theory. The coefficients of electric[a) and magnetic polarizability (β) determined are equal in magnitude and opposite in sign αsub(π+-)=βsub(π+-)=+0.014α/msub(π)sup(3), αsub(πsup(0))=-βsub(πsup(0))=-0.07α/msub(π)sup(3). The results have been compared with calculations in other models
Radiation damping of a polarizable particle
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.
Radiative corrections for pion polarizability experiments
International Nuclear Information System (INIS)
Akhundov, A.A.; Gerzon, S.; Kananov, S.; Moinester, M.A.
1994-08-01
We use the semi-analytical program RCFORGV to evaluate radiative corrections to one-photon radiative emission in the high-energy scattering of pions in the Coulomb field of a nucleus with atomic number Z. It is shown that radiative corrections can simulate a pion polarizability effect. The average effect is α rc π =-β rc π =(0.20±0.05) x 10 -43 cm 3 , for pion energies 40-600 GeV. We also study the range of applicability of the equivalent photon approximation in describing one-photon radiative emission. (author). 21 refs, 6 figs, 1 tab
Relativistic corrections to molecular dynamic dipole polarizabilities
DEFF Research Database (Denmark)
Kirpekar, Sheela; Oddershede, Jens; Jensen, Hans Jørgen Aagaard
1995-01-01
in the correlated calculations, as has also been observed for other properties. For SnH4 the correlation contribution and the pure relativistic correction are of the same order of magnitude, whereas for PbH 4 the relativistic correction becomes more important than the correlation contribution. We report estimated...... Cauchy moments, obtained from fitting the dispersion of the calculated corrections as a function of ω2. The frequency dependence of the nonrelativistic polarizability is most pronounced at the correlated level, mainly due to lower excitation energies in the multiconfigurational calculations than those...
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......-called PE-CCSDR(3) model. Finally, we utilize the presented method in the description of a full protein by investigating the shift of the intense electronic excitation energy of the photoactive yellow protein due to the surrounding amino acids....
Energy Technology Data Exchange (ETDEWEB)
Montanez, I.P.; Droser, M.L. (Univ. of California, Riverside (United States))
1991-03-01
The Middle to Late Cambrian Bonanza King Formation (CA, NV) is characterized by superimposed scales of cyclicity. Small-scale cycles (0.5 to 10m) occur as shallowing-upward peritidal and subtidal cycles that repeat at high frequencies (10{sup 4} to 10{sup 5}). Systematic changes in stacking patterns of meter-scale cycles define several large-scale (50-250 m) third-order depositional sequences in the Bonanza King Formation. Third-order depositional sequences can be traced within ranges and correlated regionally across the platform. Peritidal cycles in the Bonanza King Formation are both subtidal- and tidal flat-dominated. Tidal flat-dominated cycles consist of muddy bases grading upward into thrombolites or columnar stromatolites all capped by planar stromatolites. Subtidal cycles in the Bonanza King Formation consist of grainstone bases that commonly fine upward and contain stacked hardgrounds. These are overlain by digitate-algal bioherms with grainstone channel fills and/or bioturbated ribbon carbonates with grainstone lenses. Transgressive depositional facies of third-order depositional sequences consist primarily of stacks of subtidal-dominated pertidial cycles and subtidal cycles, whereas regressive depositional facies are dominated by stacks of tidal flat-dominated peritidal cycles and regoliths developed over laminite cycle caps. The use of high frequency cycles in the Bonanza King Formation to delineate regionally developed third-order depositional sequences thus provides a link between cycle stratigraphy and sequence stratigraphy.
Rijmen, Frank; Jeon, Minjeong; von Davier, Matthias; Rabe-Hesketh, Sophia
2014-01-01
Second-order item response theory models have been used for assessments consisting of several domains, such as content areas. We extend the second-order model to a third-order model for assessments that include subdomains nested in domains. Using a graphical model framework, it is shown how the model does not suffer from the curse of…
Nuclear magnetic resonance J coupling constant polarizabilities of hydrogen peroxide
DEFF Research Database (Denmark)
Kjær, Hanna; Nielsen, Monia R.; Pagola, Gabriel I.
2012-01-01
In this paper we present the so far most extended investigation of the calculation of the coupling constant polarizability of a molecule. The components of the coupling constant polarizability are derivatives of the NMR indirect nuclear spin-spin coupling constant with respect to an external elec...
An averaged polarizable potential for multiscale modeling in phospholipid membranes
DEFF Research Database (Denmark)
Witzke, Sarah; List, Nanna Holmgaard; Olsen, Jógvan Magnus Haugaard
2017-01-01
is underlined for the description of larger assemblies of lipids, that is, membranes. In conclusion, we find that specially developed polarizable parameters are needed for embedding calculations in membranes, while common non-polarizable point-charge force fields usually perform well enough for structural...
Model-independent effects of Δ excitation in nucleon polarizabilities
International Nuclear Information System (INIS)
Pascalutsa, Vladimir; Phillips, Daniel R.
2003-01-01
Model-independent effects of Δ(1232) excitation on nucleon polarizabilities are computed in a Lorentz-invariant fashion. We find a large effect of relative order (M Δ -M)/M in some of the spin polarizabilities, with the backward spin polarizability receiving the largest contribution. Similar subleading effects are found to be important in the fourth-order spin-independent polarizabilities α Eν , α E2 , β Mν , and β M2 . Combining our results with those for the model-independent effects of pion loops we obtain predictions for spin and fourth-order polarizabilities which compare favorably with the results of a recent dispersion-relation analysis of data
Directory of Open Access Journals (Sweden)
Mei Mingxiang
2013-01-01
Full Text Available The Caledonian orogeny at the end of the Silurian resulted in great changes in the palaeogeography in the Yunnan-Guizhou-Guangxi area of South China; the continental area of the Early Paleozoic evolved into the extensive Dian-Qian-Gui Sea in the Late Paleozoic. Early in the Devonian, as a result of a major transgression, seawater encroached gradually from the south to the north and clastic facies were deposited. Carbonate deposition was then established in the Yunnan-Guizhou-Guangxi area, with a palaeogeography marked by attached platforms, isolated platforms and narrow basins. As a result of the Ziyun movement towards the end of the Devonian, the Upper Devonian strata are regressive and thin out from the open-sea to the land areas. A study of the nature and distribution of sedimentary facies in space and time recognises 13 third-order sequences in the Devonian strata in Yunnan-Guizhou-Guangxi area, and these form two second-order sequences. The strata of the Lower Devonian comprise 5 third-order sequences (SQ1 to SQ5, which are dominated by transgressive clastics. 4 third-order sequences (SQ6 to SQ9 in the Middle Devonian are characterized by alternations of transgressive clastics and highstand carbonates. In the Upper Devonian, carbonates constitute 4 third-order sequences (SQ10 to SQ13, which are generally marked by the transgressive limestones and highstand dolomites. On the basis of earlier biostratigraphic studies, sea-level changes represented by the third-order sequences with their different facies successions are explored, and the sequence stratigraphic framework is established. Therefore, the Devonian strata in the study area provide an example for further understanding of depositional trends within the sequence-stratigraphic framework.
Atom interferometry experiments with lithium. Accurate measurement of the electric polarizability
International Nuclear Information System (INIS)
Miffre, A.
2005-06-01
Atom interferometers are very sensitive tools to make precise measurements of physical quantities. This study presents a measurement of the static electric polarizability of lithium by atom interferometry. Our result, α = (24.33 ± 0.16)*10 -30 m 3 , improves by a factor 3 the most accurate measurements of this quantity. This work describes the tuning and the operation of a Mach-Zehnder atom interferometer in detail. The two interfering arms are separated by the elastic diffraction of the atomic wave by a laser standing wave, almost resonant with the first resonance transition of lithium atom. A set of experimental techniques, often complicated to implement, is necessary to build the experimental set-up. After a detailed study of the atom source (a supersonic beam of lithium seeded in argon), we present our experimental atom signals which exhibit a very high fringe visibility, up to 84.5 % for first order diffraction. A wide variety of signals has been observed by diffraction of the bosonic isotope at higher diffraction orders and by diffraction of the fermionic less abundant isotope. The quality of these signals is then used to do very accurate phase measurements. A first experiment investigates how the atom interferometer signals are modified by a magnetic field gradient. An absolute measurement of lithium atom electric polarizability is then achieved by applying a static electric field on one of the two interfering arms, separated by only 90 micrometers. The construction of such a capacitor, its alignment in the experimental set-up and its operation are fully detailed.We obtain a very accurate phase measurement of the induced Lo Surdo - Stark phase shift (0.07 % precision). For this first measurement, the final uncertainty on the electric polarizability of lithium is only 0.66 %, and is dominated by the uncertainty on the atom beam mean velocity, so that a further reduction of the uncertainty can be expected. (author)
Energy Technology Data Exchange (ETDEWEB)
Labidi, N.S., E-mail: labidi2006@univ-usto.d [Department of chemistry, Faculty of sciences, University of the Sciences and Technology of Oran (U.S.T.O.MB), BP-1505 Oran El-M' naouer, 31000 (Algeria); Djebaili, A. [Faculte des Sciences, Universite de Batna, 05000 (Algeria)
2010-05-25
The static polarizabilities {alpha} for a series of substituted hexatriene molecules of the NO{sub 2}-(CH=CH){sub 3}-D and NO{sub 2}-(CH=CH){sub 3}-A types (D, A = N(Me){sub 2}, Br, OCH{sub 3},CH{sub 3}, NH{sub 2}, Cl, OH, F, COCN, C{sub 2}H, COF, NO, CHO, CN, CF{sub 3}) have been computed using DFT method at B3LYP/6-311 G(d,p) level of theory. Our results allowed to sort out the considered {Pi}-donor and {Pi}-acceptor substituents by decreasing static isotropic {alpha} value. An excellent agreement between the DFT and PM6 results, they give a correlation coefficient of 0.97. Miller QSAR-quality polarizability calculations give a correlation coefficient of 0.99 when compared with B3LYP/6-311G(d,p) values. Empirical models based on molecular volumes give unrealistic values for <{alpha}> but these values correlate well 0.97 with B3LYP/6-311G(d,p) results.
Density and polarizability of liquid 4He
International Nuclear Information System (INIS)
Kempin'ski, V.; Zhuk, T.; Stankovski, Ya.; Sitarzh, S.
1988-01-01
The temperature changes in the density of liquid helium are measured in the temperature range of 1.63 to 4.2 K.; Unlike the conventional pycnometric technique, the changes in the hydrostatic displacement of the liquid were determined. The cirrectness of the method chosen and the appropriate equipment for its realization are substantiated. The results obtained are in good agreement with those of other authors. On the basis of temperature measurements of the dependence of density ρ and permittivity ε, the dependence of polarizability A of liquid 4 He on temperature and density was calculated. The results obtained show an alternating character of the dependences A(T) and A(ρ). These dependences are found to correlate
Electronic Energy Transfer in Polarizable Heterogeneous Environments
DEFF Research Database (Denmark)
Svendsen, Casper Steinmann; Kongsted, Jacob
2015-01-01
such couplings provide important insight into the strength of interaction between photo-active pigments in protein-pigment complexes. Recently, attention has been payed to how the environment modifies or even controls the electronic couplings. To enable such theoretical predictions, a fully polarizable embedding......-order multipole moments. We use this extended model to systematically examine three different ways of obtaining EET couplings in a heterogeneous medium ranging from use of the exact transition density to a point-dipole approximation. Several interesting observations are made including that explicit use...... of transition densities in the calculation of the electronic couplings - also when including the explicit environment contribution - can be replaced by a much simpler transition point charge description without comprising the quality of the model predictions....
Saripalli, Ravi Kiran; Katturi, Naga Krishnakanth; Soma, Venugopal Rao; Bhat, H. L.; Elizabeth, Suja
2017-12-01
The linear, second order, and third order nonlinear optical properties of glucuronic acid γ-lactone single crystals were investigated. The optic axes and principal dielectric axes were identified through optical conoscopy and the principal refractive indices were obtained using the Brewster's angle method. Conic sections were observed which is perceived to be due to spontaneous non-collinear phase matching. The direction of collinear phase matching was determined and the deff evaluated in this direction was 0.71 pm/V. Open and closed aperture Z-scan measurements with femtosecond pulses revealed high third order nonlinearity in the form of self-defocusing, two-photon absorption, as well as saturable absorption.
Schneiders, Malte; Vorbeck, Sascha; Leppla, Ralph; Lach, Eugen; Schmidt, Michael; Papernyi, Serguei B.; Sanapi, Kris
2006-01-01
This paper reports on the field transmission of N × 170-Gb/s over high-loss fiber links using third-order distributed Raman amplification (DRA) in a commercially operated network of Deutsche Telekom. It gives an overview of the key technologies applied for the realization of an 8 × 170 Gb/s (1.28 Tb/s) dense wavelength division multiplexing (DWDM) system demonstrator and summarizes long-haul transmission experiments with terabit-per-second capacity over European fiber infrastructure. Third-order DRA enabled repeaterless transmission of 1 × 170 Gb/s and 8 × 170 Gb/s over links of 185-and 140-km field fiber, respectively. Including an additional 25 km of lumped standard single-mode fiber (SSMF) at the end of the span, a total loss of 61 and 44 dB, respectively, was bridged.
Interfacial Structural Transition in Hydration Shells of a Polarizable Solute.
Dinpajooh, Mohammadhasan; Matyushov, Dmitry V
2015-05-22
Electrostatics of polar solvation is typically described by harmonic free energy functionals. Polarizability contributes a negative polarization term that can make the harmonic free energy negative. The harmonic truncation fails in this regime. Simulations of polarizable ideal dipoles in water show that water's susceptibility passes through a maximum in the range of polarizabilities zeroing the harmonic term out. The microscopic origin of the nonmonotonic behavior is an interfacial structural transition involving the density collapse of the first hydration layer and enhanced number of dangling OH bonds.
Directory of Open Access Journals (Sweden)
Ali Rezaiguia
2018-03-01
Full Text Available In this paper, we study a third-order differential inclusion with three-point boundary conditions. We prove the existence of a solution under convexity conditions on the multi-valued right-hand side; the proof is based on a nonlinear alternative of Leray-Schauder type. We also study the compactness of the set of solutions and establish some Filippov’s- type results for this problem.
Beshtokov, M. Kh.
2017-12-01
Boundary value problems for loaded third-order pseudo-parabolic equations with variable coefficients are considered. A priori estimates for the solutions of the problems in the differential and difference formulations are obtained. These a priori estimates imply the uniqueness and stability of the solution with respect to the initial data and the right-hand side on a layer, as well as the convergence of the solution of each difference problem to the solution of the corresponding differential problem.
Beshtokov, M. Kh.
2016-10-01
A nonlocal boundary value problem for a degenerating third-order pseudo-parabolic equation with variable coefficients is considered. For solving this problem, a priori estimates in the differential and difference forms are obtained. The a priori estimates imply the uniqueness and stability of the solution on a layer with respect to the initial data and the right-hand side and the convergence of the solution of the difference problem to the solution of the differential problem.
Directory of Open Access Journals (Sweden)
Wei Han
2008-01-01
Full Text Available Several existence theorems of twin positive solutions are established for a nonlinear m-point boundary value problem of third-order p-Laplacian dynamic equations on time scales by using a fixed point theorem. We present two theorems and four corollaries which generalize the results of related literature. As an application, an example to demonstrate our results is given. The obtained conditions are different from some known results.
International Nuclear Information System (INIS)
Safronova, M. S.; Safronova, U. I.
2011-01-01
A systematic study of Ca + atomic properties is carried out using a high-precision relativistic all-order method where all single, double, and partial triple excitations of the Dirac-Fock wave functions are included to all orders of perturbation theory. Reduced matrix elements, oscillator strengths, transition rates, and lifetimes are determined for the levels up to n=7. Recommended values and estimates of their uncertainties are provided for a large number of electric-dipole transitions. Electric-dipole scalar polarizabilities for the 5s, 6s, 7s, 8s, 4p j , 5p j , 3d j , and 4d j states and tensor polarizabilities for the 4p 3/2 , 5p 3/2 , 3d j , and 4d j states in Ca + are calculated. Methods are developed to accurately treat the contributions from highly excited states, resulting in significant (factor of 3) improvement in the accuracy of the 3d 5/2 static polarizability value, 31.8(3)a 0 3 , in comparison with the previous calculation [Arora et al., Phys. Rev. A 76, 064501 (2007).]. The blackbody radiation shift of the 4s-3d 5/2 clock transition in Ca + is calculated to be 0.381(4) Hz at room temperature, T=300 K. Electric-quadrupole 4s-nd and electric-octupole 4s-nf matrix elements are calculated to obtain the ground-state multipole E2 and E3 static polarizabilities. Excitation energies of the ns, np, nd, nf, and ng states with n≤ 7 in are evaluated and compared with experiment. Recommended values are provided for the 7p 1/2 , 7p 3/2 , 8p 1/2 , and 8p 3/2 removal energies for which experimental measurements are not available. The hyperfine constants A are determined for the low-lying levels up to n=7. The quadratic Stark effect on hyperfine structure levels of 43 Ca + ground state is investigated. These calculations provide recommended values critically evaluated for their accuracy for a number of Ca + atomic properties for use in planning and analysis of various experiments as well as theoretical modeling.
A Third-Order p-Laplacian Boundary Value Problem Solved by an SL(3,ℝ Lie-Group Shooting Method
Directory of Open Access Journals (Sweden)
Chein-Shan Liu
2013-01-01
Full Text Available The boundary layer problem for power-law fluid can be recast to a third-order p-Laplacian boundary value problem (BVP. In this paper, we transform the third-order p-Laplacian into a new system which exhibits a Lie-symmetry SL(3,ℝ. Then, the closure property of the Lie-group is used to derive a linear transformation between the boundary values at two ends of a spatial interval. Hence, we can iteratively solve the missing left boundary conditions, which are determined by matching the right boundary conditions through a finer tuning of r∈[0,1]. The present SL(3,ℝ Lie-group shooting method is easily implemented and is efficient to tackle the multiple solutions of the third-order p-Laplacian. When the missing left boundary values can be determined accurately, we can apply the fourth-order Runge-Kutta (RK4 method to obtain a quite accurate numerical solution of the p-Laplacian.
Dynamic polarizabilities for the low lying states of Ca+
International Nuclear Information System (INIS)
Tang, Yong-Bo; Shi, Ting-Yun; Qiao, Hao-Xue; Mitroy, J
2014-01-01
The dynamic polarizabilities of the 4s, 3d and 4p states of Ca + are calculated using a relativistic structure model. The wavelengths at which the Stark shifts between different pairs of transitions are zero are calculated. Experimental determination of the magic wavelengths could prove useful in developing better atomic structure models and in particular lead to improved values of the polarizabilities for the Ca + (3d) states
Electric dipole polarizability: from few- to many-body systems
Directory of Open Access Journals (Sweden)
Miorelli Mirko
2016-01-01
Full Text Available We review the Lorentz integral transform coupled-cluster method for the calculation of the electric dipole polarizability. We benchmark our results with exact hyperspherical harmonics calculations for 4He and then we move to a heavier nucleus studying 16O. We observe that the implemented chiral nucleon-nucleon interaction at next-to-next-to-next-to-leading order underestimates the electric dipole polarizability.
Stamm, Thomas; Hohoff, Ariane; Wiechmann, Dirk; Sütfeld, Jan; Helm, Dirk
2004-10-01
This study evaluated the accuracy of third-order bends of nickel-titanium wires and determined the effect of high and low pressure for maintaining the wire shape during memorizing heat treatment. A computer-aided bending machine was used to incorporate 200 randomly determined torsional angles between 0 degrees and 60 degrees into 30 linear 0.016 x 0.022-in NeoSentalloy F80 (GAC International, Central Islip, NY) wires. The torsional bendings were randomized into 2 groups. Bends assigned to group 1 (n = 100) received heat treatment of 1.6 MPa (16 bar) pressure, and bends assigned to group 2 (n = 100) received heat treatment of 50 MPa (500 bar) pressure. Cross-sectional cuts from the bent wires were prepared by using standard metallurgical techniques, and the torsional angles were analyzed under computer control. The results of our study show that third-order bends 30 degrees but 40 degrees , the bending error with both methods is clinically unacceptable. In addition to the variability in the dimension and composition of nickel-titanium wires, the scale of the incorporated plastic deformations makes a substantial contribution to the bending error. As far as permitted by the clinical situation, then, the bend should be distributed over the maximum possible wire length. Third-order bends in the first rectangular pseudoelastic nickel-titanium wires represent an efficient means of effecting torque at an early stage. This individualization allows the full therapeutic potential of these archwires to be exploited right from the initial phase of treatment.
Energy Technology Data Exchange (ETDEWEB)
Saha, Surajit [Department of Chemistry, Bishnupur Ramananda College, Bishnupur, Bankura 722122, West Bengal (India); Pal, Suvajit [Department of Chemistry, Hetampur Raj High School, Hetampur, Birbhum 731124, West Bengal (India); Ganguly, Jayanta [Department of Chemistry, Brahmankhanda Basapara High School, Basapara, Birbhum 731215, West Bengal (India); Ghosh, Manas, E-mail: pcmg77@rediffmail.com [Department of Chemistry, Physical Chemistry Section, Visva Bharati University, Santiniketan, Birbhum 731 235, West Bengal (India)
2016-03-01
We inspect the influence of position-dependent effective mass (PDEM) on the third-order nonlinear optical susceptibility (TONOS) of impurity doped quantum dots (QDs) in the presence and absence of noise. The TONOS profiles have been followed as a function of incident photon energy for different values of PDEM. Using PDEM the said profile considerably deviates from that of fixed effective mass (FEM). However, a switch from one mode of application of noise to another primarily alters the TONOS peak intensity. The observations highlight the possibility of tuning the TONOS profiles of doped QD systems exploiting noise and PDEM.
Oishi, Masaki; Shinozaki, Tomohisa; Hara, Hikaru; Yamamoto, Kazunuki; Matsusue, Toshio; Bando, Hiroyuki
2018-05-01
The elliptical polarization dependence of the two-photon absorption coefficient β in InP has been measured by the extended Z-scan technique for thick materials in the wavelength range from 1640 to 1800 nm. The analytical formula of the Z-scan technique has been extended with consideration of multiple reflections. The Z-scan results have been fitted very well by the formula and β has been evaluated accurately. The three independent elements of the third-order nonlinear susceptibility tensor in InP have also been determined accurately from the elliptical polarization dependence of β.
Gopakumar, Geetha; Abe, Minori; Hada, Masahiko; Kajita, Masatoshi
2014-06-01
Electronic open-shell ground-state properties of selected alkali-metal-alkaline-earth-metal polar molecules are investigated. We determine potential energy curves of the 2Σ+ ground state at the coupled-cluster singles and doubles with partial triples (CCSD(T)) level of electron correlation. Calculated spectroscopic constants for the isotopes (23Na, 39K, 85Rb)-(40Ca, 88Sr) are compared with available theoretical and experimental results. The variation of the permanent dipole moment (PDM), average dipole polarizability, and polarizability anisotropy with internuclear distance is determined using finite-field perturbation theory at the CCSD(T) level. Owing to moderate PDM (KCa: 1.67 D, RbCa: 1.75 D, KSr: 1.27 D, RbSr: 1.41 D) and large polarizability anisotropy (KCa: 566 a.u., RbCa: 604 a.u., KSr: 574 a.u., RbSr: 615 a.u.), KCa, RbCa, KSr, and RbSr are potential candidates for alignment and orientation in combined intense laser and external static electric fields.
Sakai, K.; Watabe, D.; Minamidani, T.; Zhang, G. S.
2012-10-01
According to Godunov theorem for numerical calculations of advection equations, there exist no higher-order schemes with constant positive difference coefficients in a family of polynomial schemes with an accuracy exceeding the first-order. We propose a third-order computational scheme for numerical fluxes to guarantee the non-negative difference coefficients of resulting finite difference equations for advection-diffusion equations in a semi-conservative form, in which there exist two kinds of numerical fluxes at a cell surface and these two fluxes are not always coincident in non-uniform velocity fields. The present scheme is optimized so as to minimize truncation errors for the numerical fluxes while fulfilling the positivity condition of the difference coefficients which are variable depending on the local Courant number and diffusion number. The feature of the present optimized scheme consists in keeping the third-order accuracy anywhere without any numerical flux limiter. We extend the present method into multi-dimensional equations. Numerical experiments for advection-diffusion equations showed nonoscillatory solutions.
International Nuclear Information System (INIS)
Carrillo-Delgado, C; Torres-Torres, C; García-Merino, J A; García-Gil, C I; Khomenko, A V; Trejo-Valdez, M; Martínez-Gutiérrez, H; Torres-Martínez, R
2016-01-01
Measurements of the third-order nonlinear optical properties exhibited by a ZnO thin solid film deposited on a SnO 2 substrate are presented. The samples were prepared by a spray pyrolysis processing route. Scanning electron microscopy analysis and UV–Vis spectroscopy studies were carried out. The picosecond response at 1064 nm was explored by the z-scan technique. A large optical Kerr effect with two-photon absorption was obtained. The inhibition of the nonlinear optical absorption together with a noticeable enhancement in the optical Kerr effect in the sample was achieved by the incorporation of Au nanoparticles into the ZnO film. Additionally, a two-wave mixing configuration at 532 nm was performed and an optical Kerr effect was identified as the main cause of the nanosecond third-order optical nonlinearity. The relaxation time of the photothermal response of the sample was estimated to be about 1 s when the sample was excited by nanosecond single-shots. The rotation of the sample during the nanosecond two-wave mixing experiments was analyzed. It was stated that a non-monotonic relation between rotating frequency and pulse repetition rate governs the thermal contribution to the nonlinear refractive index exhibited by a rotating film. Potential applications for switching photothermal interactions in rotating samples can be contemplated. A rotary logic system dependent on Kerr transmittance in a two-wave mixing experiment was proposed. (paper)
Maidur, Shivaraj R.; Patil, Parutagouda Shankaragouda; Rao, S. Venugopal
2018-04-01
In this paper, we present the third-order nonlinear optical (NLO) studies of 1,3-bis(3,4-dimethoxyphenyl)prop-2-en-1-one (abbreviated as VDMC). The chalcone was synthesized by Claisen-Schmidt condensation method. The third-order nonlinear optical properties were evaluated using standard, well-known Z-scan technique under femtosecond laser regime (150 fs, 900 nm) with two different laser repetition rates 500 Hz and 80 MHz. Open aperture studies showed that the molecule possess two photon absorption with the coefficients in the order 10-9 cmW-1. The closed aperture studies have resulted the negative nonlinear refraction with the coefficients in the order 10-14 cm2W-1. The two-photon absorption cross sections were estimated. Optical limiting properties have been studied and the limiting threshold values were found to be in the range 0.86-2.3 mJ/cm2, which suggests that VDMC has better applications in the field of nonlinear optics.
Pramodini, S.; Deepika; Sandhya; Rao, Ashok; Poornesh, P.
2014-10-01
We present the characterizations of thermally induced third-order nonlinearity, optical power limiting and self-induced diffraction rings in Azure B dye. Nonlinear measurements were carried out by employing the single beam z-scan technique. He-Ne laser operating in continuous wave mode at 633 nm wavelength was used as the source of excitation. Azure B possesses self-defocusing type of nonlinearity. Self-diffraction rings pattern were observed due to thermal lensing and change in the refractive index. Nonlinear absorption process in Azure B was due to the reverse saturable absorption. The nonlinear refractive index n2, the nonlinear absorption coefficient βeff and the third-order optical susceptibility χ(3) were found to be of the order 10-5 esu, 10-2 cm/W and 10-7 esu respectively. Azure B also displays good optical power handling capability of laser beam at the experimental wavelength, indicating the possible photonics device application such as all-optical power limiting.
Mageshwari, P. S. Latha; Priya, R.; Krishnan, S.; Joseph, V.; Das, S. Jerome
2016-11-01
A third order nonlinear optical (NLO)single crystals of sodium succinate hexahydrate (SSH) (β phase) has been grown by a slow evaporation growth technique using aqueous solution at ambient temperature. The lattice parameters and morphology of SSH were determined by single crystal X-ray diffraction analysis. SSH crystallizes in centrosymmetric monoclinic system with space group P 21 / c and the crystalline purity was analyzed by powder X-ray diffraction analysis. The UV-vis-NIR spectrum reveals that the crystal is transparent in the entire visible region. The recorded FT-IR spectrum verified the presence of various functional groups in the material. NMR analysis of the grown crystal confirms the structural elucidation and detects the major and minor functional groups present in the title compound. ICP-OES analysis proved the presence of sodium in SSH. TG-DTA/DSCanalysis was used to investigate the thermal stability of the material. The dielectric permittivity and dielectric loss of SSH were carried out as a function of frequency for different temperatures and the results were discussed. The mechanical stability was evaluated from Vicker's microhardness test. The third order nonlinear optical properties of SSH has been investigated employing Z-scan technique with He-Ne laser operating at 632.8 nm wavelength.
DEFF Research Database (Denmark)
Eriksen, Janus Juul; Solanko, Lukasz Michal; Nåbo, Lina J.
2014-01-01
We present an implementation of the Polarizable Continuum Model (PCM) in combination with the Second–Order Polarization Propagator Approximation (SOPPA) electronic structure method. In analogy with the most common way of designing ground state calculations based on a Second–Order Møller-Plesset (MP......2) wave function coupled to PCM, we introduce dynamical PCM solvent effects only in the Random Phase Approximation (RPA) part of the SOPPA response equations while the static solvent contribution is kept in both the RPA terms as well as in the higher order correlation matrix components of the SOPPA...... response equations. By dynamic terms, we refer to contributions that describe a change in environmental polarization which, in turn, reflects a change in the core molecular charge distribution upon an electronic excitation. This new combination of methods is termed PCM-SOPPA/RPA. We apply this newly...
Derivation of Distributed Models of Atomic Polarizability for Molecular Simulations.
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.
The possibility for a pion polarizability measurement at COMPASS
Guskov, A
2010-01-01
The pion electromagnetic structure can be probed in $\\pi^{−}+(A,Z)\\rightarrow\\pi^{-}+(A,Z) + \\gamma$ Compton scattering in inverse kinematics (Primakoff reaction) and described by the electric $(\\alpha_{\\pi})$ and the magnetic $(\\beta_{\\pi})$ polarizabilities that depend on the rigidity of pion’s internal structure as a composite particle. Values for pion polarizabilities can be extracted from the comparison of the differential cross section for scattering of point-like pions with the measured cross section. The opportunity to measure pion polarizability via the Primakoff reaction at the COMPASS experiment was studied with a $\\pi^{−}$ beam of 190 GeV. The obtained results are used for preparation of the new measurement.
QM/MM based fitting of atomic polarizabilities for use in condensed-phase biomolecular simulation
Vosmeer, C.R.; Rustenburg, A.S.; Rice, J.E.; Horn, H.W.; Swope, W.C.; Geerke, D.P.
2012-01-01
Accounting for electronic polarization effects in biomolecular simulation (by using a polarizable force field) can increase the accuracy of simulation results. However, the use of gas-phase estimates of atomic polarizabilities α
Miyamoto, Atsushi; Hinode, Fujio; Kawai, Masayuki; Shinto, Katsuhiro; Tanaka, Takumi
2005-01-01
An electron pulse-stretcher ring (STB ring) has a function which converts a pulse beam generated by RF linac into a quasi-continuous beam. Circulating beam in the ring is extracted by the third order resonance. Since there is no accelerating field in the ring, the beam approaches a transverse resonance condition due to synchrotron radiation loss with finite chromaticity. The extracted beam from the ring has some spread in time and space corresponding to injected beam from linac even if the injected beam is perfectly matched to the ring optics. However, the extracted beam emittance can be reduced by applying a phase space manipulation using an RF shaker. Under the influence of perturbation using an RF shaker driven by a mono-frequency, the betatron amplitude of circulating beam can be controlled in order to reduce the extracted beam emittance. The experimental results will be reported in this conference.
Chitrambalam, S.; Manimaran, D.; Hubert Joe, I.; Rastogi, V. K.; Ul Hassan, Israr
2018-01-01
The organometallic crystal of Dichlorobis(DL-valine)zinc(II) was grown by solution growth method. The computed structural geometry, vibrational wavenumbers and UV-visible spectra were compared with experimental results. Hirshfeld surface map was used to locate electron density and the fingerprint plots percentages are responsible for the stabilization of intermolecular interactions in molecular crystal. The second-order hyperpolarizability value of the molecule was also calculated at density functional theory method. The surface resistance and third-order nonlinear optical property of the crystal were studied by laser induced surface damage threshold and Z-scan techniques, respectively using Nd:YAG laser with wavelength 532 nm. The open aperture result exhibits the reverse saturation absorption, which indicate that this material has potential candidate for optical limiting and optoelectronic applications.
Xiao, Shijun; Khan, Maroof H; Shen, Hao; Qi, Minghao
2007-10-29
We demonstrate highly compact third-order silicon microring add-drop filters. The microring resonator has a small radius of 2.5 mum and a very large free spectral range of 32 nm at 1.55 mum. Experimental results show a low add-drop crosstalk of around -20 dB. Box-like channel dropping response is demonstrated, and it has a passband of ~ 1 nm (125 GHz), fast rolling-off (slope ~ 0.2 dB/GHz), high out-of-band signal rejection of around 40 dB and a low drop loss. Simulation agrees well with experiments in power transmission, and the group delay is also simulated and the variation is less than 1 ps within the passband. The propagation loss in microring resonators is optimized.
Wu, Shaohua
2014-12-01
Effects of Ni vacancy, Ni antisite in Al sublattice, Cr in Al sublattice, Pt in Ni sublattice on the second-order elastic constants (SOECs) and third-order elastic constants (TOECs) of the B2 NiAl have been investigated using the first-principles methods. Lattice constant and the SOECs of NiAl are in good agreement with the previous results. The brittle/ductile transition map based on Pugh ratio G/B and Cauchy pressure Pc shows that Ni antisite, Cr, Pt and pressure can improve the ductility of NiAl, respectively. Ni vacancy and lower pressure can enhance the Vickers hardness Hv of NiAl. The density of states (DOS) and the charge density difference are also used to analysis the effects of vacancy, Ni antisite, Cr and Pt on the mechanical properties of NiAl, and the results are in consistent with the transition map. © 2014 Elsevier Ltd. All rights reserved.
A 1-V 60-μW 85-dB dynamic range continuous-time third-order sigma-delta modulator
International Nuclear Information System (INIS)
Li Yuanwen; Qi Da; Dong Yifeng; Xu Jun; Ren Junyan
2009-01-01
A 1-V third order one-bit continuous-time (CT) EA modulator is presented. Designed in the SMIC mixed-signal 0.13-μm CMOS process, the modulator utilizes active RC integrators to implement the loop filter. An efficient circuit design methodology for the CT ΣΔ modulator is proposed and verified. Low power dissipation is achieved through the use of two-stage class A/AB amplifiers. The presented modulator achieves 81.4-dB SNDR and 85-dB dynamic range in a 20-kHz bandwidth with an over sampling ratio of 128. The total power consumption of the modulator is only 60 μW from a 1-V power supply and the prototype occupies an active area of 0.12 mm 2 . (semiconductor integrated circuits)
Devi, S. Reena; Kalaiyarasi, S.; Zahid, I. MD.; Kumar, R. Mohan
2016-11-01
An ionic organic optical crystal of 4-methylpyridinium p-nitrophenolate was grown from methanol by slow evaporation method at ambient temperature. Powder and single crystal X-ray diffraction studies revealed the crystal system and its crystalline perfection. The rocking curve recorded from HRXRD study confirmed the crystal quality. FTIR spectral analysis confirmed the functional groups present in the title compound. UV-visible spectral study revealed the optical window and band gap of grown crystal. The thermal, electrical and surface laser damage threshold properties of harvested crystal were examined by using TGA/DTA, LCR/Impedance Analyzer and Nd:YAG laser system respectively. The third order nonlinear optical property of grown crystal was elucidated by Z-scan technique.
Energy Technology Data Exchange (ETDEWEB)
Sivasubramani, V.; Pandian, Muthu Senthil, E-mail: senthilpandianm@ssn.edu.in; Ramasamy, P. [SSN Research Centre, SSN College of Engineering, Kalavakkam-603 110, Chennai, Tamilnadu (India)
2016-05-23
2-amino-5-nitropyridinium nitrate (2A5NPN) is a semi-organic nonlinear optical crystal and optically good quality 2A5NPN single crystals were successfully grown by slow evaporation solution growth technique (SEST) at ambient temperature. The crystallographic structure of the grown crystal was determined by single crystal X-Ray diffraction analysis and it belongs to Monoclinic crystal system with centro symmetric crystalline nature. The crystallinity of the grown crystal was confirmed by powder X-ray diffraction analysis. The other physical properties of grown crystals are also characterized using TG-DTA, UV-Visible NIR, chemical etching, photoconductivity and Z-scan measurements. The Z-scan method reveals that the 2A5NPN crystal possesses multi photon absorption behaviour and the significantly higher third order susceptibility and it is a promising potential NLO material.
Bahedi, K.; Addou, M.; El Jouad, M.; Sofiani, Z.; Alaoui Lamrani, M.; El Habbani, T.; Fellahi, N.; Bayoud, S.; Dghoughi, L.; Sahraoui, B.; Essaïdi, Z.
2009-02-01
Zinc oxide (ZnO) and zirconium doped zinc oxide (ZnO:Zr) thin films were deposited by reactive chemical pulverization spray pyrolysis technique on heated glass substrates at 500 °C using zinc and zirconium chlorides as precursors. Effects of zirconium doping agent and surface roughness on the nonlinear optical properties were investigated in detail using atomic force microscopy (AFM) and third harmonic generation (THG) technique. The best value of nonlinear optical susceptibility χ(3) was obtained from the doped films with less roughness. A strong third order nonlinear optical susceptibility χ(3) = 20.12 × 10 -12 (esu) of the studied films was found for the 3% doped sample.
Energy Technology Data Exchange (ETDEWEB)
Shkir, Mohd, E-mail: shkirphysics@gmail.com [Advanced Functional Materials & Optoelectronic Laboratory (AFMOL), Physics Department, Faculty of Science, King Khalid University, Abha (Saudi Arabia); Yahia, I.S., E-mail: dr_isyahia@yahoo.com [Advanced Functional Materials & Optoelectronic Laboratory (AFMOL), Physics Department, Faculty of Science, King Khalid University, Abha (Saudi Arabia); Nano-Science & Semiconductor Labs, Physics Department, Faculty of Education, Ain Shams University, Roxy, Cairo (Egypt); Al-Qahtani, A.M.A. [Advanced Functional Materials & Optoelectronic Laboratory (AFMOL), Physics Department, Faculty of Science, King Khalid University, Abha (Saudi Arabia)
2016-12-01
In the current work, good quality bulk size (∼32 mm × 23 mm × 10 mm) single crystals of HCl added L-alanine with well-defined morphology are successfully grown using slow evaporation technique. Crystal structure and other structural parameters were evaluated from X-ray diffraction data. Vibrational assessment of the grown crystal was done by FT-Raman analysis. The presence of chlorine and good quality of the grown crystal was confirmed by SEM/EDX analysis. Solid state UV–Vis–NIR diffused reflectance was measured and direct and indirect optical band gap was calculated using Kubelka-Munk relation and found to be 5.64 and 5 eV respectively. Dielectric measurement was carried out in high frequency range. Third order nonlinear optical susceptibility value was found to be enhanced from 1.91 × 10{sup −6} (pure) to 8.6 × 10{sup −6} esu (LAHCl). Good thermal stability of grown crystals was confirmed from DSC analysis. The enhancement in mechanical strength and crystalline perfection was also observed. - Highlights: • Bulk size (32 mm × 23 mm × 10 mm), good crystalline perfection HCl added L-alanine monocrystal is grown. • The shift in X-ray diffraction and vibrational peaks confirms the interaction of HCl. • The high optical transparency and band gap confirms its application in optoelectronic devices. • Third order NLO properties are found to be enhanced in HCl added L-alanine crystals. • The mechanical strength of the grown crystals is found to be enhanced due HCl addition.
Bharathi, M. Divya; Bhuvaneswari, R.; Srividya, J.; Vinitha, G.; Prithiviraajan, R. N.; Anbalagan, G.
2018-02-01
Single crystals of 8-hydroxyquinolinium 2-carboxy-6-nitrophthalate monohydrate (8HQNP) were obtained from slow evaporation solution growth method using methanol-water (1:1) as a solvent. Powder X-ray diffraction was utilized to compute the unit cell parameters and dislocation density of 8HQNP crystal. The crystalline perfection of the as-grown crystal was investigated by high-resolution X-ray diffraction at room temperature. The molecular structure was analyzed by identifying the functional groups from FT-IR and FT-Raman spectra. The cut-off wavelength and the corresponding optical band gap obtained from an optical spectrum were 376 nm and 3.29 eV respectively. The dispersion nature of refractive index was investigated by the single-oscillator Wemple and Di-Domenico model. Red emission was observed in the photoluminescence spectrum when excited with 376 nm. The low birefringence and high laser damage threshold (8.538 GW/cm2) values dictate the suitability of the crystal for optical devices. Z-scan studies revealed the third order nonlinear absorption coefficient (β) and refractive index (n2) of the 8HQNP crystal. The theoretical value of third order nonlinear susceptibility obtained from density function theory is good accordance with the experimental value. The frontier molecular orbital energy gap decreases with increasing external electric field in different directions which attributed to the enhancement of the second hyperpolarizability. The grown title crystal is thermally stable up to 102 °C which was identified using thermal analysis. Mechanical strength of 8HQNP was estimated by using Vicker's microhardness studies.
DEFF Research Database (Denmark)
Hršak, Dalibor; Nørby, Morten Steen; Coriani, Sonia
2018-01-01
We present a formulation of the polarizable density embedding (PDE) method in combination with the complex polarization propagator (CPP) method for the calculation of absorption spectra of molecules in solutions. The method is particularly useful for the calculation of near-edge X-ray absorption...... fine structure (NEXAFS) spectra. We compare the performance of PDE-CPP with the previously formulated polarizable embedding (PE)-CPP model for the calculation of the NEXAFS spectra of adenine, formamide, glycine, and adenosine triphosphate (ATP) in water at the carbon and nitrogen K-edges, as well...
Gaussian-Charge Polarizable and Nonpolarizable Models for CO2.
Jiang, Hao; Moultos, Othonas A; Economou, Ioannis G; Panagiotopoulos, Athanassios Z
2016-02-11
A polarizable intermolecular potential model using three classical Drude oscillators on the atomic sites has been developed for CO2. The model is rigid with bond lengths and molecular geometries set to their experimental values. Electrostatic interactions are represented by three Gaussian charges connected to the molecular frame by harmonic springs. Nonelectrostatic interactions are represented by the Buckingham exponential-6 potential, with potential parameters optimized to vapor-liquid equilibria (VLE) data. A nonpolarizable CO2 model that shares the other ingredients of the polarizable model was also developed and optimized to VLE data. Gibbs ensemble Monte Carlo and molecular dynamics simulations were used to evaluate the two models with respect to a variety of thermodynamic and transport properties, including the enthalpy of vaporization, second virial coefficient, density in the one-phase fluid region, isobaric and isochoric heat capacities, radial distribution functions, self-diffusion coefficient, and shear viscosity. Excellent agreement between model predictions and experimental data was found for all properties studied. The polarizable and nonpolarizable models provide a similar representation of CO2 properties, which indicates that the properties of pure CO2 fluid are not strongly affected by polarization. The polarizable model, which has an order of magnitude higher computational cost than the nonpolarizable model, will likely be useful for the study of a mixture of CO2 and polar components for which polarization is important.
Substituent effects of the alkyl groups: Polarity vs. polarizability
Czech Academy of Sciences Publication Activity Database
Exner, Otto; Böhm, S.
-, č. 17 (2007), s. 2870-2876 ISSN 1434-193X Institutional research plan: CEZ:AV0Z40550506 Keywords : density functional calculations * hyperconjugation * inductive effect * polarizability Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.914, year: 2007
Neutron polarizability. Possibilities of its determination in neutron experiments
Aleksandrov, Y A
2001-01-01
The history of question of neutron polarizability is discussed. Most of the neutron physical experiments conducted at neutron energies below 14 MeV to discover the electric polarizability of the neutron are reviewed.The existence of additional scattering after all known long range-related phenomena are taken into account are emphasized. In the keV neutron energy region, the effect of neutron polarizability on the angular distribution of scattering (over a wide range of angles) and the energy behavior of the total cross section of neutron interaction is studied. Finally, in the region of low energies (below 1 keV) the focus is on the influence of polarizability on the energy dependence of total neutron cross sections. It is emphasized that measurements at energies below several hundreds keV have not given any positive results yet due to the smallness of the experimental effect. Possible existence of an additional potential of neutron scattering on nuclei with a longer range than that of the usual nuclear poten...
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.
Theory and applications of atomic and ionic polarizabilities
International Nuclear Information System (INIS)
Mitroy, J; Safronova, M S; Clark, Charles W
2010-01-01
Atomic polarization phenomena impinge upon a number of areas and processes in physics. The dielectric constant and refractive index of any gas are examples of macroscopic properties that are largely determined by the dipole polarizability. When it comes to microscopic phenomena, the existence of alkaline-earth anions and the recently discovered ability of positrons to bind to many atoms are predominantly due to the polarization interaction. An imperfect knowledge of atomic polarizabilities is presently looming as the largest source of uncertainty in the new generation of optical frequency standards. Accurate polarizabilities for the group I and II atoms and ions of the periodic table have recently become available by a variety of techniques. These include refined many-body perturbation theory and coupled-cluster calculations sometimes combined with precise experimental data for selected transitions, microwave spectroscopy of Rydberg atoms and ions, refractive index measurements in microwave cavities, ab 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)
Partial Molar Volume of Methanol in Water: Effect of Polarizability
Czech Academy of Sciences Publication Activity Database
Moučka, F.; Nezbeda, Ivo
2009-01-01
Roč. 74, č. 4 (2009), s. 559-563 ISSN 0010-0765 R&D Projects: GA AV ČR IAA400720802 Institutional research plan: CEZ:AV0Z40720504 Keywords : water–methanol mixtures * partial molar volume * polarizability Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 0.856, year: 2009
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)
Accounting for electronic polarization in non-polarizable force fields.
Leontyev, Igor; Stuchebrukhov, Alexei
2011-02-21
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 μ∼ 3D reported in recent ab initio and experimental studies with the value μ(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 μ(eff) = μ/√ε(el), where ε(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.
Huang, Lei; Roux, Benoît
2013-08-13
Classical molecular dynamics (MD) simulations based on atomistic models are increasingly used to study a wide range of biological systems. A prerequisite for meaningful results from such simulations is an accurate molecular mechanical force field. Most biomolecular simulations are currently based on the widely used AMBER and CHARMM force fields, which were parameterized and optimized to cover a small set of basic compounds corresponding to the natural amino acids and nucleic acid bases. Atomic models of additional compounds are commonly generated by analogy to the parameter set of a given force field. While this procedure yields models that are internally consistent, the accuracy of the resulting models can be limited. In this work, we propose a method, General Automated Atomic Model Parameterization (GAAMP), for generating automatically the parameters of atomic models of small molecules using the results from ab initio quantum mechanical (QM) calculations as target data. Force fields that were previously developed for a wide range of model compounds serve as initial guess, although any of the final parameter can be optimized. The electrostatic parameters (partial charges, polarizabilities and shielding) are optimized on the basis of QM electrostatic potential (ESP) and, if applicable, the interaction energies between the compound and water molecules. The soft dihedrals are automatically identified and parameterized by targeting QM dihedral scans as well as the energies of stable conformers. To validate the approach, the solvation free energy is calculated for more than 200 small molecules and MD simulations of 3 different proteins are carried out.
Dobeš, Josef; Grábner, Martin; Puričer, Pavel; Vejražka, František; Míchal, Jan; Popp, Jakub
2017-05-01
Nowadays, there exist relatively precise pHEMT models available for computer-aided design, and they are frequently compared to each other. However, such comparisons are mostly based on absolute errors of drain-current equations and their derivatives. In the paper, a novel method is suggested based on relative root-mean-square errors of both drain current and its derivatives up to the third order. Moreover, the relative errors are subsequently relativized to the best model in each category to further clarify obtained accuracies of both drain current and its derivatives. Furthermore, one our older and two newly suggested models are also included in comparison with the traditionally precise Ahmed, TOM-2 and Materka ones. The assessment is performed using measured characteristics of a pHEMT operating up to 110 GHz. Finally, a usability of the proposed models including the higher-order derivatives is illustrated using s-parameters analysis and measurement at more operating points as well as computation and measurement of IP3 points of a low-noise amplifier of a multi-constellation satellite navigation receiver with ATF-54143 pHEMT.
International Nuclear Information System (INIS)
Trejo-Valdez, Martin; Sobral, Hugo; Martínez-Gutiérrez, Hugo; Torres-Torres, Carlos
2016-01-01
Zinc oxide films doped with platinum and gold nanoparticles were deposited by the spray pyrolysis technique on glass substrates. A titanium dioxide sol–gel solution containing gold and platinum aqueous ions was employed for synthesizing the nanoparticles by ultraviolet-light irradiation. The conductive properties of the samples were characterized by the electrochemical impedance spectroscopy technique. Our results showed that the impedance of zinc oxide films doped with metallic nanoparticles was, by far, lower than typical measurements in zinc oxide films. A strong enhancement in the nanosecond nonlinear optical response was also obtained in the studied metallic doped films. A vectorial two-mixing experiment performed at 532 nm and 4 ns allowed us to evaluate the sample with a third order optical nonlinearity described by approximately | χ 1111 (3) | = 2.6 × 10 −8 esu. - Highlights: • ZnO films doped with Pt and Au nanoparticles were synthetized. • The inclusion of metallic nanoparticles in the film improves optical nonlinearities. • Conductivity of the films was enhanced by the contribution of the nanoparticles.
Loheac, Andrew C.; Drut, Joaquín E.
2017-05-01
We analyze the pressure and density equations of state of unpolarized nonrelativistic fermions at finite temperature in one spatial dimension with contact interactions. For attractively interacting regimes, we perform a third-order lattice perturbation theory calculation, assess its convergence properties by comparing with hybrid Monte Carlo results (there is no sign problem in this regime), and demonstrate agreement with real Langevin calculations. For repulsive interactions, we present lattice perturbation theory results as well as complex Langevin calculations, with a modified action to prevent uncontrolled excursions in the complex plane. Although perturbation theory is a common tool, our implementation of it is unconventional; we use a Hubbard-Stratonovich transformation to decouple the system and automate the application of Wick's theorem, thus generating the diagrammatic expansion, including symmetry factors, at any desired order. We also present an efficient technique to tackle nested Matsubara frequency sums without relying on contour integration, which is independent of dimension and applies to both relativistic and nonrelativistic systems, as well as all energy-independent interactions. We find exceptional agreement between perturbative and nonperturbative results at weak couplings, and furnish predictions based on complex Langevin at strong couplings. We additionally present perturbative calculations of up to the fifth-order virial coefficient for repulsive and attractive couplings. Both the lattice perturbation theory and complex Langevin formalisms can easily be extended to a variety of situations including polarized systems, bosons, and higher dimension.
Xu, Liang; Zhang, Dingfeng; Zhou, Yecheng; Zheng, Yusen; Cao, Liu; Jiang, Xiao-Fang; Lu, Fushen
2017-08-01
In this paper, mono- and di-4-N,N-bis(4-methoxylphenyl)aniline-substituted anthraquinone have been designed and synthesized through Suzuki reaction. For mono-4-N,N-bis(4-methoxylphenyl)aniline-substituted anthraquinone, polymorphous crystal structures have been obtained in different crystallization conditions. Electrochemical characterization combined with theoretical calculation suggests that the addition of a second triphenylamine unit causes a larger band gap with higher lying LUMO (Lowest Unoccupied Molecular Orbital) and HOMO (Highest Occupied Molecular Orbital). The linear optical property shows that the introduction of a second triphenylamine unit bring about a significant hyperchromic effect with the extinction coefficients increasing from 11199 M-1 cm-1 to 22136 M-1 cm-1. The third-order nonlinear optical properties indicate that the introduction of a second triphenylamine unit lead to a much larger nonlinear absorption coefficient and two-photon absorption cross section, with the relevant value increasing from 2.04 × 10-12 cm W-1 to 3.91 × 10-12 cm W-1, and from 148 GM to 286 GM, respectively.
A polarizable QM/MM approach to the molecular dynamics of amide groups solvated in water
Energy Technology Data Exchange (ETDEWEB)
Schwörer, Magnus; Wichmann, Christoph; Tavan, Paul, E-mail: tavan@physik.uni-muenchen.de [Lehrstuhl für BioMolekulare Optik, Ludwig-Maximilians Universität München, Oettingenstr. 67, 80538 München (Germany)
2016-03-21
The infrared (IR) spectra of polypeptides are dominated by the so-called amide bands. Because they originate from the strongly polar and polarizable amide groups (AGs) making up the backbone, their spectral positions sensitively depend on the local electric fields. Aiming at accurate computations of these IR spectra by molecular dynamics (MD) simulations, which derive atomic forces from a hybrid quantum and molecular mechanics (QM/MM) Hamiltonian, here we consider the effects of solvation in bulk liquid water on the amide bands of the AG model compound N-methyl-acetamide (NMA). As QM approach to NMA we choose grid-based density functional theory (DFT). For the surrounding MM water, we develop, largely based on computations, a polarizable molecular mechanics (PMM) model potential called GP6P, which features six Gaussian electrostatic sources (one induced dipole, five static partial charge distributions) and, therefore, avoids spurious distortions of the DFT electron density in hybrid DFT/PMM simulations. Bulk liquid GP6P is shown to have favorable properties at the thermodynamic conditions of the parameterization and beyond. Lennard-Jones (LJ) parameters of the DFT fragment NMA are optimized by comparing radial distribution functions in the surrounding GP6P liquid with reference data obtained from a “first-principles” DFT-MD simulation. Finally, IR spectra of NMA in GP6P water are calculated from extended DFT/PMM-MD trajectories, in which the NMA is treated by three different DFT functionals (BP, BLYP, B3LYP). Method-specific frequency scaling factors are derived from DFT-MD simulations of isolated NMA. The DFT/PMM-MD simulations with GP6P and with the optimized LJ parameters then excellently predict the effects of aqueous solvation and deuteration observed in the IR spectra of NMA. As a result, the methods required to accurately compute such spectra by DFT/PMM-MD also for larger peptides in aqueous solution are now at hand.
A polarizable QM/MM approach to the molecular dynamics of amide groups solvated in water.
Schwörer, Magnus; Wichmann, Christoph; Tavan, Paul
2016-03-21
The infrared (IR) spectra of polypeptides are dominated by the so-called amide bands. Because they originate from the strongly polar and polarizable amide groups (AGs) making up the backbone, their spectral positions sensitively depend on the local electric fields. Aiming at accurate computations of these IR spectra by molecular dynamics (MD) simulations, which derive atomic forces from a hybrid quantum and molecular mechanics (QM/MM) Hamiltonian, here we consider the effects of solvation in bulk liquid water on the amide bands of the AG model compound N-methyl-acetamide (NMA). As QM approach to NMA we choose grid-based density functional theory (DFT). For the surrounding MM water, we develop, largely based on computations, a polarizable molecular mechanics (PMM) model potential called GP6P, which features six Gaussian electrostatic sources (one induced dipole, five static partial charge distributions) and, therefore, avoids spurious distortions of the DFT electron density in hybrid DFT/PMM simulations. Bulk liquid GP6P is shown to have favorable properties at the thermodynamic conditions of the parameterization and beyond. Lennard-Jones (LJ) parameters of the DFT fragment NMA are optimized by comparing radial distribution functions in the surrounding GP6P liquid with reference data obtained from a "first-principles" DFT-MD simulation. Finally, IR spectra of NMA in GP6P water are calculated from extended DFT/PMM-MD trajectories, in which the NMA is treated by three different DFT functionals (BP, BLYP, B3LYP). Method-specific frequency scaling factors are derived from DFT-MD simulations of isolated NMA. The DFT/PMM-MD simulations with GP6P and with the optimized LJ parameters then excellently predict the effects of aqueous solvation and deuteration observed in the IR spectra of NMA. As a result, the methods required to accurately compute such spectra by DFT/PMM-MD also for larger peptides in aqueous solution are now at hand.
Static and Field-Oriented Properties of Bowl-Shaped Polynuclear Aromatic Hydrocarbon Fragments.
Zoppi, Laura; Ferretti, Andrea; Baldridge, Kim K
2013-11-12
First principles techniques are used to investigate the structure, linear polarizability, and field-oriented property trends of the series of bowl shaped polynuclear aromatic hydrocarbon fragments, C20H10, C30H10, C40H10, and C50H10. Such structures represent a sequence of minimalistic, capped bucky tube units based on the corannulene molecule, with interesting technological promise imparted by their curvature. Specific issues associated with how the intrinsic dipole and static linear polarizability influences the orientation of these structures in the presence of an external electric field are addressed and shown to correlate well with a simple analytical model. At moderate electric fields, the induced dipoles become comparable and even larger than the intrinsic dipoles due to the large in-plane polarizabilities in these systems. This generates a nontrivial and field dependent orientation of the molecule that can be exploited, for example, to induce switching behavior within molecular nanojunctions.
Wojcik, E. A.; Ni, D.; Lam, T. M.; Le Coz, Y. L.
2015-07-01
We have created the first stochastic SoP (Sum-over-Paths) algorithm to extract third-order impulse-response (IR) moment within RC IC interconnects. It employs a newly discovered Feynman SoP Postulate. Importantly, our algorithm maintains computational efficiency and full parallelism. Our approach begins with generation of s-domain nodal-voltage equations. We then perform a Taylor-series expansion of the circuit transfer function. These expansions yield transition diagrams involving mathematical coupling constants, or weight factors, in integral powers of complex frequency s. Our SoP Postulate enables stochastic evaluation of path sums within the circuit transition diagram to order s3-corresponding to the order of IR moment (m3) we seek here. We furnish, for the first time, an informal algebraic proof independently validating our SoP Postulate and algorithm. We list, as well, detailed procedural steps, suitable for coding, that define an efficient stochastic algorithm for m3 IR extraction. Origins of the algorithm's statistical "capacitor-number cubed" correction and "double-counting" weight factors are explained, for completeness. Our algorithm was coded and successfully tested against exact analytical solutions for 3-, 5-, and 10-stage RC lines. We achieved better than 0.65% 1-σ error convergence, after only 10K statistical samples, in less than 1 s of 2-GHz Pentium® execution time. These results continue to suggest that stochastic SoP algorithms may find useful application in circuit analysis of massively coupled networks, such as those encountered in high-end digital IC-interconnect CAD.
Yadav, Preeti; Sharma, Ambika
2017-01-01
The objective of the present research work is to study the nonlinear optical properties of quaternary Se-Sn (Bi,Te) chalcogenide thin films. A Z-scan technique utilizing 800 nm femtosecond laser source has been used for the determination of the nonlinear refractive index ( n 2), two-photon absorption coefficient ( β 2) and third-order susceptibility ( χ (3)). In the measurement of n 2, an aperture is placed in the far field before the detector (closed aperture), while for the measurement of β 2, entire transmitted light is collected by the detector without an aperture (open aperture). Self-focusing has been observed in closed aperture transmission spectra. The appearance of the peak after the valley in this spectrum reflects the positive nonlinear refractive index. The calculated value of n 2 of the studied thin films varies from 1.06 × 10-12 cm2/W to 0.88 × 10-12 cm2/W. The compound-dependent behavior of n 2 is explained in this paper. We have also compared the experimental values of n 2 with the theoretically determined values, other compounds of chalcogenide glass and pure silica. The n 2 of the investigated thin films is found to be 3200 times higher than pure silica. The results of the open aperture Z-scan revealed that the value of β 2 of the studied compound is in the order of 10-8 cm/W. The behavior of two-photon absorption is described by means of the optical band gap ( E g) of the studied compound. The variation in the figure-of-merit from 0.32 to 1.4 with varying Sn content is also reported in this paper. The higher value of nonlinearity makes this material advantageous for optical fibers, waveguides and optical limiting devices.
Measurement of the charged pion polarizability at COMPASS
International Nuclear Information System (INIS)
Nagel, Thiemo Christian Ingo
2012-01-01
The reaction π - +Z→π - +γ+Z in which a photon is produced by a beam pion scattering off a quasi-real photon of the Coulomb field of the target nucleus is identified experimentally by the tiny magnitude of the momentum transfer to the nucleus. This process gives access to the charged pion polarizabilities α π and β π whose experimental determination constitutes an important test of Chiral Perturbation Theory. In this work, the pion polarizability is obtained as α π =(1.9±0.7 stat. ±0.8 syst. ) x 10 -4 fm 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 α π +β π =0.
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.
Polarizability of deformed nuclei and energy shifts in muonic atoms
International Nuclear Information System (INIS)
Nali, P.F.; Quarati, P.
1980-01-01
The polarizability and nuclear-polarization energy shifts of nuclei composed of closed shells plus valence nucleons in muonic atoms have been calculated: the harmonic-oscillator results of the El polarizability and the energy shifts have been corrected by means of a perturbative approach, which takes into account the effects introduced by the deformation Nilsson potential. Furthermore, to take into account the core polarization effect, different harmonic-oscillator parameters for the core and the valence nucleons have been assumed. The energy shifts of a sequence of states occupied by the muon during its atomic electromagnetic cascade for the nuclei 17 O and 17 F, 41 Ca and 41 Sc have been calculated. (author)
Dynamic polarizability of a complex atom in strong laser fields
International Nuclear Information System (INIS)
Rapoport, L.P.; Klinskikh, A.F.; Mordvinov, V.V.
1997-01-01
An asymptotic expansion of the dynamic polarizability of a complex atom in a strong circularly polarized light field is found for the case of high frequencies. The self-consistent approximation of the Hartree-Fock type for the ''atom+field'' system is developed, within the framework of which a numerical calculation of the dynamic polarizability of Ne, Kr, and Ar atoms in a strong radiation field is performed. The strong field effect is shown to manifest itself not only in a change of the energy spectrum and the character of behavior of the wave functions of atomic electrons, but also in a modification of the one-electron self-consistent potential for the atom in the field
Variation of the electronic dipole polarizability on the reaction path.
Jędrzejewski, Mateusz; Ordon, Piotr; Komorowski, Ludwik
2013-10-01
The reaction force and the electronic flux, first proposed by Toro-Labbé et al. (J Phys Chem A 103:4398, 1999) have been expressed by the existing conceptual DFT apparatus. The critical points (extremes) of the chemical potential, global hardness and softness have been identified by means of the existing and computable energy derivatives: the Hellman-Feynman force, nuclear reactivity and nuclear stiffness. Specific role of atoms at the reaction center has been unveiled by indicating an alternative method of calculation of the reaction force and the reaction electronic flux. The electron dipole polarizability on the IRC has been analyzed for the model reaction HF + CO→HCOF. The electron polarizability determined on the IRC α e (ξ) was found to be reasonably parallel to the global softness curve S(ξ). The softest state on the IRC (not TS) coincides with zero electronic flux.
Polarizability of π-mesons in the quark confinement model
International Nuclear Information System (INIS)
Avakyan, E.Z.; Avakyan, S.L.; Efimov, G.V.; Ivanov, M.A.
1988-01-01
The electric α π and magnetic β π polarizabilities are calculated in the Quark Confinement Model (QCM). The diagrams with vector, scalar and axial intermediate states are taken into account. It is found that intermediate scalar mesons give an essential contribution to electric and magnetic polarizabilities of pions. The following values for α π and β π are obtained: α π ± =4.06x10 -43 cm 3 ; β π ± =-3.84x10 -43 ; α π 0 =-0.18x10 -43 cm 3 ; β π 0 =1.92x10 -43 cm 3 . The widths of strong (α 0 (980) → πη, f 0 (975) → ππ, ε(730) → ππ) and radiative (α 0 (980), f 0 (980), ε(730) → γγ) decays are calculated. The results are obtained to be in satisfactory agreement with expermental data
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.
Detecting Stealth Dark Matter Directly through Electromagnetic Polarizability.
Appelquist, T; Berkowitz, E; Brower, R C; Buchoff, M I; Fleming, G T; Jin, X-Y; Kiskis, J; Kribs, G D; Neil, E T; Osborn, J C; Rebbi, C; Rinaldi, E; Schaich, D; Schroeder, C; Syritsyn, S; Vranas, P; Weinberg, E; Witzel, O
2015-10-23
We calculate the spin-independent scattering cross section for direct detection that results from the electromagnetic polarizability of a composite scalar "stealth baryon" dark matter candidate, arising from a dark SU(4) confining gauge theory-"stealth dark matter." In the nonrelativistic limit, electromagnetic polarizability proceeds through a dimension-7 interaction leading to a very small scattering cross section for dark matter with weak-scale masses. This represents a lower bound on the scattering cross section for composite dark matter theories with electromagnetically charged constituents. We carry out lattice calculations of the polarizability for the lightest "baryon" states in SU(3) and SU(4) gauge theories using the background field method on quenched configurations. We find the polarizabilities of SU(3) and SU(4) to be comparable (within about 50%) normalized to the stealth baryon mass, which is suggestive for extensions to larger SU(N) groups. The resulting scattering cross sections with a xenon target are shown to be potentially detectable in the dark matter mass range of about 200-700 GeV, where the lower bound is from the existing LUX constraint while the upper bound is the coherent neutrino background. Significant uncertainties in the cross section remain due to the more complicated interaction of the polarizablity operator with nuclear structure; however, the steep dependence on the dark matter mass, 1/m(B)(6), suggests the observable dark matter mass range is not appreciably modified. We briefly highlight collider searches for the mesons in the theory as well as the indirect astrophysical effects that may also provide excellent probes of stealth dark matter.
Experimental Constraints on Polarizability Corrections to Hydrogen Hyperfine Structure
International Nuclear Information System (INIS)
Nazaryan, Vahagn; Carlson, Carl E.; Griffioen, Keith A.
2006-01-01
We present a state-of-the-art evaluation of the polarizability corrections--the inelastic nucleon corrections--to the hydrogen ground-state hyperfine splitting using analytic fits to the most recent data. We find a value Δ pol =1.3±0.3 ppm. This is 1-2 ppm smaller than the value of Δ pol deduced using hyperfine splitting data and elastic nucleon corrections obtained from modern form factor fits
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...... are in focus, we show that qualitative agreement between rotatory strength parameters calculated by full quantum mechanical calculations and the more efficient embedding calculations can be obtained. An important aspect in the computation of reliable absorption parameters is the need for conformational...
Time reversal violating nuclear polarizability and atomic electric dipole moment
International Nuclear Information System (INIS)
Ginges, J.S.M.; Flambaum, V.V.; Mititelu, G.
2000-01-01
Full text: We propose a nuclear mechanism which can induce an atomic electric dipole moment (EDM). The interaction of external electric E and magnetic H fields with nuclear electric and magnetic dipole moments, d and ,u, gives rise to an energy shift, U= -β ik E i H k , where β ik is the nuclear polarizability. Parity and time invariance violating (P,T-odd) nuclear forces generate a mixed P,T-odd nuclear polarizability, whereψ 0 and ψ n are P,T-odd perturbed ground and excited nuclear states, respectively. In the case of a heavy spherical nucleus with a single unpaired nucleon, the perturbed wavefunctions are U = -β ik E i H k , where ξis a constant proportional to the strength of the nuclear P,T-odd interaction, σ is the nuclear spin operator, and ψ n is an unperturbed wavefunction. There are both scalar and tensor contributions to the nuclear P,T-odd polarizability. An atomic EDM is induced by the interaction of the fields of an unpaired electron in an atom with the P,T-odd perturbed atomic nucleus. An estimate for the value of this EDM has been made. The measurements of atomic EDMs can provide information about P,T-odd nuclear forces and test models of CP-violation
Zhang, Minyi; Song, Jinshuai; Lu, Qianqian; Wei, Jing; Wu, Peng; Li, Chunsen
2017-10-01
Planar tetracoordinate carbon (ptC) with intriguing planar bond structure has triggered great attentions. In this work, B/Be-terminated decoration form armchair hybridized boron nitride and graphene nanoribbons with ptC structure (ptC-aBCNNRs) are investigated theoretically for third-order nonlinear optical (NLO) response by employing time-dependent density functional theory combined with sum-over-states method. Our calculations reveal Be and B decorated on ptC-aBCNNRs would result in opposite variation of energy gaps, and strongly enhance the NLO response in different third-order NLO processes. The strong third-order NLO response predicted for ptC-aBCNNRs is originated from the charge redistribution induced by ptC structure and hexagonal-BN ribbon insertion.
Physical Principles of Development of the State Standard of Biological Cell Polarizability
Shuvalov, G. V.; Generalov, K. V.; Generalov, V. M.; Kruchinina, M. V.; Koptev, E. S.; Minin, O. V.; Minin, I. V.
2018-03-01
A new state standard of biological cell polarizability based on micron-size latex particles has been developed. As a standard material, it is suggested to use polystyrene. Values of the polarizability calculated for erythrocytes and values of the polarizability of micron-size spherical latex particles measured with measuring-computing complexes agree within the limits of satisfactory relative error. The Standard allows one the unit of polarizability measurements [m3] to be assigned to cells and erythrocytes for the needs of medicine.
Dynamic dipole polarizabilities of the Li atom and the Be+ ion
International Nuclear Information System (INIS)
Tang Liyan; Yan Zongchao; Shi Tingyun; Mitroy, J.
2010-01-01
The dynamic dipole polarizabilities for Li atoms and Be + ions in the 2 2 S and 2 2 P states are calculated using the variational method with a Hylleraas basis. The present polarizabilities represent the definitive values in the nonrelativistic limit. Corrections due to relativistic effects are also estimated. Analytic representations of the polarizabilities for frequency ranges encompassing the n=3 excitations are presented. The recommended polarizabilities for 7 Li and 9 Be + are 164.11±0.03 a 0 3 and 24.489±0.004 a 0 3 , respectively.
Chiral model predictions for electromagnetic polarizabilities of the nucleon: A 'consumer report'
International Nuclear Information System (INIS)
Broniowski, W.
1992-01-01
This contribution has two parts: (1) The author critically discusses predictions for the electromagnetic polarizabilities of the nucleon obtained in two different approaches: (a) hedgehog models (HM), such as Skyrmions, chiral quark models, hybrid bags, NJL etc., and (b) chiral perturbation theory (χPT). (2) The author shows new results obtained in HM: N c -counting of polarizabilities, splitting of the neutron and proton polarizabilities (he argues that α n > α p in models with pionic clouds), relevance of dispersive terms in the magnetic polarizability β, important role of the Δ resonance in pionic loops, and the effects of non-minimal substitution terms in the effective lagrangian. 3 refs
Energy Technology Data Exchange (ETDEWEB)
Gopakumar, Geetha, E-mail: geetha@tmu.ac.jp; Abe, Minori; Hada, Masahiko [Department of Chemistry, Tokyo Metropolitan University, 1-1 Minami-Osawa, Hachioji, Tokyo 192-0397 (Japan); JST, CREST, 4-1-8 Honcho, Kawaguchi, Saitama 332-0012 (Japan); Kajita, Masatoshi [National Institute of Information and Communications Technology, Koganei, Tokyo 184-8795 (Japan)
2014-06-14
Electronic open-shell ground-state properties of selected alkali-metal–alkaline-earth-metal polar molecules are investigated. We determine potential energy curves of the {sup 2}Σ{sup +} ground state at the coupled-cluster singles and doubles with partial triples (CCSD(T)) level of electron correlation. Calculated spectroscopic constants for the isotopes ({sup 23}Na, {sup 39}K, {sup 85}Rb)–({sup 40}Ca, {sup 88}Sr) are compared with available theoretical and experimental results. The variation of the permanent dipole moment (PDM), average dipole polarizability, and polarizability anisotropy with internuclear distance is determined using finite-field perturbation theory at the CCSD(T) level. Owing to moderate PDM (KCa: 1.67 D, RbCa: 1.75 D, KSr: 1.27 D, RbSr: 1.41 D) and large polarizability anisotropy (KCa: 566 a.u., RbCa: 604 a.u., KSr: 574 a.u., RbSr: 615 a.u.), KCa, RbCa, KSr, and RbSr are potential candidates for alignment and orientation in combined intense laser and external static electric fields.
International Nuclear Information System (INIS)
Hedegård, Erik Donovan; Olsen, Jógvan Magnus Haugaard; Knecht, Stefan; Kongsted, Jacob; Jensen, Hans Jørgen Aagaard
2015-01-01
We present here the coupling of a polarizable embedding (PE) model to the recently developed multiconfiguration short-range density functional theory method (MC-srDFT), which can treat multiconfigurational systems with a simultaneous account for dynamical and static correlation effects. PE-MC-srDFT is designed to combine efficient treatment of complicated electronic structures with inclusion of effects from the surrounding environment. The environmental effects encompass classical electrostatic interactions as well as polarization of both the quantum region and the environment. Using response theory, molecular properties such as excitation energies and oscillator strengths can be obtained. The PE-MC-srDFT method and the additional terms required for linear response have been implemented in a development version of DALTON. To benchmark the PE-MC-srDFT approach against the literature data, we have investigated the low-lying electronic excitations of acetone and uracil, both immersed in water solution. The PE-MC-srDFT results are consistent and accurate, both in terms of the calculated solvent shift and, unlike regular PE-MCSCF, also with respect to the individual absolute excitation energies. To demonstrate the capabilities of PE-MC-srDFT, we also investigated the retinylidene Schiff base chromophore embedded in the channelrhodopsin protein. While using a much more compact reference wave function in terms of active space, our PE-MC-srDFT approach yields excitation energies comparable in quality to CASSCF/CASPT2 benchmarks
Hedegârd, Erik Donovan; Olsen, Jógvan Magnus Haugaard; Knecht, Stefan; Kongsted, Jacob; Jensen, Hans Jørgen Aagaard
2015-03-01
We present here the coupling of a polarizable embedding (PE) model to the recently developed multiconfiguration short-range density functional theory method (MC-srDFT), which can treat multiconfigurational systems with a simultaneous account for dynamical and static correlation effects. PE-MC-srDFT is designed to combine efficient treatment of complicated electronic structures with inclusion of effects from the surrounding environment. The environmental effects encompass classical electrostatic interactions as well as polarization of both the quantum region and the environment. Using response theory, molecular properties such as excitation energies and oscillator strengths can be obtained. The PE-MC-srDFT method and the additional terms required for linear response have been implemented in a development version of Dalton. To benchmark the PE-MC-srDFT approach against the literature data, we have investigated the low-lying electronic excitations of acetone and uracil, both immersed in water solution. The PE-MC-srDFT results are consistent and accurate, both in terms of the calculated solvent shift and, unlike regular PE-MCSCF, also with respect to the individual absolute excitation energies. To demonstrate the capabilities of PE-MC-srDFT, we also investigated the retinylidene Schiff base chromophore embedded in the channelrhodopsin protein. While using a much more compact reference wave function in terms of active space, our PE-MC-srDFT approach yields excitation energies comparable in quality to CASSCF/CASPT2 benchmarks.
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......) 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...
Polarizability expressions for predicting resonances in plasmonic and Mie scatterers
Colom, Rémi; Devilez, Alexis; Enoch, Stefan; Stout, Brian; Bonod, Nicolas
2017-06-01
Polarizability expressions are commonly used in optics and photonics to model light scattering by small particles. Models based on Taylor series of the scattering coefficients of the particles fail to predict the morphologic resonances hosted by dielectric particles. Here we propose to use the factorization of the special functions appearing in the expression of the Mie scattering coefficients to derive pointlike models. These models can be applied to reproduce both Mie resonances of dielectric particles and plasmonic resonances of metallic particles. They provide simple but robust tools to predict accurately the electric and magnetic Mie resonances in dielectric particles.
On the magnetic polarizability tensor of US coinage
Davidson, John L.; Abdel-Rehim, Omar A.; Hu, Peipei; Marsh, Liam A.; O’Toole, Michael D.; Peyton, Anthony J.
2018-03-01
The magnetic dipole polarizability tensor of a metallic object gives unique information about the size, shape and electromagnetic properties of the object. In this paper, we present a novel method of coin characterization based on the spectroscopic response of the absolute tensor. The experimental measurements are validated using a combination of tests with a small set of bespoke coin surrogates and simulated data. The method is applied to an uncirculated set of US coins. Measured and simulated spectroscopic tensor responses of the coins show significant differences between different coin denominations. The presented results are encouraging as they strongly demonstrate the ability to characterize coins using an absolute tensor approach.
Calculations of polarizabilities and hyperpolarizabilities for the Be+ ion
International Nuclear Information System (INIS)
Tang Liyan; Zhang Junyi; Mitroy, J.; Yan Zongchao; Shi Tingyun; Babb, James F.
2009-01-01
The polarizabilities and hyperpolarizabilities of the Be + ion in the 2 2 S state and the 2 2 P state are determined. Calculations are performed using two independent methods: (i) variationally determined wave functions using Hylleraas basis set expansions and (ii) single electron calculations utilizing a frozen-core Hamiltonian. The first few parameters in the long-range interaction potential between a Be + ion and a H, He, or Li atom, and the leading parameters of the effective potential for the high-L Rydberg states of beryllium were also computed. All the values reported are the results of calculations close to convergence. Comparisons are made with published results where available.
Pion and kaon polarizabilities in the quark confinement model
International Nuclear Information System (INIS)
Ivanov, M.A.; Mizutani, T.
1992-01-01
The quark confinement model (QCM) which is based on quark confinement and the composite nature of hadrons, is applied to the study of electromagnetic polarizabilities of the π and K mesons. The Compton scattering amplitude for pseudoscalar meson in the QCM obtains contributions from the following processes (or diagrams): (1) the photon scattering by a point charge, (2) diagrams which involve only one quark loop, (3) the scalar, vector, and axial meson exchanges. The presence of quark loops in QCM diagrams introduces nontrivial momentum dependences which do not exist in the effective Lagrangian scheme with only meson degrees of freedom
The electric double layer at high surface potentials: The influence of excess ion polarizability
Hatlo, M. M.|info:eu-repo/dai/nl/412640678; van Roij, R.H.H.G.|info:eu-repo/dai/nl/152978984; Lue, L.
2012-01-01
By including the excess ion polarizability into the Poisson-Boltzmann theory, we show that the decrease in differential capacitance with voltage, observed for metal electrodes above a threshold potential, can be understood in terms of thickening of the double layer due to ion-induced polarizability
Kwaadgras, B.W.; Verdult, M.; Dijkstra, M.; van Roij, R.H.H.G.
2011-01-01
We employ the coupled dipole method to calculate the polarizability tensor of various anisotropic dielectric clusters of polarizable atoms, such as cuboid-, bowl-, and dumbbell-shaped nanoparticles. Starting from a Hamiltonian of a many-atom system, we investigate how this tensor depends on the size
Statistical field theory description of inhomogeneous polarizable soft matter.
Martin, Jonathan M; Li, Wei; Delaney, Kris T; Fredrickson, Glenn H
2016-10-21
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.
Enhancement of polarizabilities of cylinders with cylinder-slab resonances.
Xiao, Meng; Huang, Xueqin; Liu, H; Chan, C T
2015-02-02
If an object is very small in size compared with the wavelength of light, it does not scatter light efficiently. It is hence difficult to detect a very small object with light. We show using analytic theory as well as full wave numerical calculation that the effective polarizability of a small cylinder can be greatly enhanced by coupling it with a superlens type metamaterial slab. This kind of enhancement is not due to the individual resonance effect of the metamaterial slab, nor due to that of the object, but is caused by a collective resonant mode between the cylinder and the slab. We show that this type of particle-slab resonance which makes a small two-dimensional object much "brighter" is actually closely related to the reverse effect known in the literature as "cloaking by anomalous resonance" which can make a small cylinder undetectable. We also show that the enhancement of polarizability can lead to strongly enhanced electromagnetic forces that can be attractive or repulsive, depending on the material properties of the cylinder.
Transferability of polarizable models for ion-water electrostatic interaction
International Nuclear Information System (INIS)
Masia, Marco
2009-01-01
Studies of ion-water systems at condensed phase and at interfaces have pointed out that molecular and ionic polarization plays an important role for many phenomena ranging from hydrogen bond dynamics to water interfaces' structure. Classical and ab initio Molecular Dynamics simulations reveal that induced dipole moments at interfaces (e.g. air-water and water-protein) are usually high, hinting that polarizable models to be implemented in classical force fields should be very accurate in reproducing the electrostatic properties of the system. In this paper the electrostatic properties of three classical polarizable models for ion-water interaction are compared with ab initio results both at gas and condensed phase. For Li + - water and Cl - -water dimers the reproducibility of total dipole moments obtained with high level quantum chemical calculations is studied; for the same ions in liquid water, Car-Parrinello Molecular Dynamics simulations are used to compute the time evolution of ionic and molecular dipole moments, which are compared with the classical models. The PD2-H2O model developed by the author and coworkers [Masia et al. J. Chem. Phys. 2004, 121, 7362] together with the gaussian intermolecular damping for ion-water interaction [Masia et al. J. Chem. Phys. 2005, 123, 164505] showed to be the fittest in reproducing the ab initio results from gas to condensed phase, allowing for force field transferability.
Revised Parameters for the AMOEBA Polarizable Atomic Multipole Water Model.
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.
International Nuclear Information System (INIS)
Hollauer, E.; Nascimento, M.A.C.
1985-01-01
The photoionization cross-section and dynamic polarizability for lithium atom are calculated using a discrete basis set to represent both the bound and the continuum-states of the atom, to construct an approximation to the dynamic polarizability. From the imaginary part of the complex dynamic polarizability one extracts the photoionization cross-section and from its real part the dynamic polarizability. The results are in good agreement with the experiments and other more elaborate calculations (Author) [pt
Energy Technology Data Exchange (ETDEWEB)
Miffre, A
2005-06-15
Atom interferometers are very sensitive tools to make precise measurements of physical quantities. This study presents a measurement of the static electric polarizability of lithium by atom interferometry. Our result, {alpha} = (24.33 {+-} 0.16)*10{sup -30} m{sup 3}, improves by a factor 3 the most accurate measurements of this quantity. This work describes the tuning and the operation of a Mach-Zehnder atom interferometer in detail. The two interfering arms are separated by the elastic diffraction of the atomic wave by a laser standing wave, almost resonant with the first resonance transition of lithium atom. A set of experimental techniques, often complicated to implement, is necessary to build the experimental set-up. After a detailed study of the atom source (a supersonic beam of lithium seeded in argon), we present our experimental atom signals which exhibit a very high fringe visibility, up to 84.5 % for first order diffraction. A wide variety of signals has been observed by diffraction of the bosonic isotope at higher diffraction orders and by diffraction of the fermionic less abundant isotope. The quality of these signals is then used to do very accurate phase measurements. A first experiment investigates how the atom interferometer signals are modified by a magnetic field gradient. An absolute measurement of lithium atom electric polarizability is then achieved by applying a static electric field on one of the two interfering arms, separated by only 90 micrometers. The construction of such a capacitor, its alignment in the experimental set-up and its operation are fully detailed.We obtain a very accurate phase measurement of the induced Lo Surdo - Stark phase shift (0.07 % precision). For this first measurement, the final uncertainty on the electric polarizability of lithium is only 0.66 %, and is dominated by the uncertainty on the atom beam mean velocity, so that a further reduction of the uncertainty can be expected. (author)
Bisplinghoff, Raymond L; Pian, Theodore HH
2014-01-01
Profusely illustrated exposition of fundamentals of solid mechanics and principles of mechanics, statics, and simple statically indeterminate systems. Covers strain and stress in three-dimensional solids, elementary elasticity, energy principles in solid continuum, and more. 1965 edition.
Directory of Open Access Journals (Sweden)
Prasad G. Krishna
2017-12-01
Full Text Available The requirement for materials which exhibit good second and third order non-linear optical properties and also for materials which could sense metals in trace quantities has kindled renewed investigations. Organometallics and coordination compounds show a lot of promise as new NLO materials combining the variety of organic moieties with the strength and variable oxidation states of metals. Especially ligands which selectively detect industrial pollutants like Cd and biologically significant metals like Zn are necessary. In the current work the ligand 1,10-phenanthroline-2,9-di(carboxaldehyde phenylhydrazone (L and its Ni2+, Co2+, Fe2+, Zn2+, Cd2+ and Ir3+ complexes were synthesized. These were characterized by UV-Vis, FT-IR, 1H NMR, MS and CHN microanalysis techniques. The complexes were shown to have the formula [ML]2+. The second and third order NLO of the ligand and its complexes were recorded These new compounds were found to have same order of third order nonlinear optical susceptibility as that of CS2 and their second hyperpolarizability was an order of magnitude greater than that of C60. Furthermore the ligand also displays selective luminescence sensing of metals ions Fe2+ and Ir3+ even in the presence of other metal ions.
Polarizability extraction of complementary metamaterial elements in waveguides for aperture modeling
Pulido-Mancera, Laura; Bowen, Patrick T.; Imani, Mohammadreza F.; Kundtz, Nathan; Smith, David
2017-12-01
We consider the design and modeling of metasurfaces that couple energy from guided waves to propagating wave fronts. To this purpose, we develop a comprehensive, multiscale dipolar interpretation for large arrays of complementary metamaterial elements embedded in a waveguide structure. Within this modeling technique, the detailed electromagnetic response of each metamaterial element is replaced by a polarizable dipole, described by means of an effective polarizability. In this paper, we present two methods to extract this effective polarizability. The first method invokes surface equivalence principles, averaging over the effective surface currents and charges induced in the element's surface in order to obtain the effective dipole moments, from which the effective polarizability can be inferred. The second method is based in the coupled-mode theory, from which a direct relationship between the effective polarizability and the amplitude coefficients of the scattered waves can be deduced. We demonstrate these methods on several variants of waveguide-fed metasurface elements (both one- and two-dimensional waveguides), finding excellent agreement between the two, as well as with the analytical expressions derived for circular and elliptical irises. With the effective polarizabilities of the metamaterial elements accurately determined, the radiated fields generated by a waveguide-fed metasurface can be found self-consistently by including the interactions between polarizable dipoles. The dipole description provides an effective perspective and computational framework for engineering metasurface structures such as holograms, lenses, and beam-forming arrays, among others.
Multipolar Polarizabilities and Hyperpolarizabilities in the Sr Optical Lattice Clock
Porsev, S. G.; Safronova, M. S.; Safronova, U. I.; Kozlov, M. G.
2018-02-01
We address the problem of the lattice Stark shifts in the Sr clock caused by the multipolar M 1 and E 2 atom-field interactions and by the term nonlinear in lattice intensity and determined by the hyperpolarizability. We develop an approach to calculate hyperpolarizabilities for atoms and ions based on a solution of the inhomogeneous equation which allows us to effectively and accurately carry out complete summations over intermediate states. We apply our method to the calculation of the hyperpolarizabilities for the clock states in Sr. We also carry out an accurate calculation of the multipolar polarizabilities for these states at the magic frequency. Understanding these Stark shifts in optical lattice clocks is crucial for further improvement of the clock accuracy.
Giesbertz, K J H; Gritsenko, O V; Baerends, E J
2014-05-14
Recently, we have demonstrated that the problems finding a suitable adiabatic approximation in time-dependent one-body reduced density matrix functional theory can be remedied by introducing an additional degree of freedom to describe the system: the phase of the natural orbitals [K. J. H. Giesbertz, O. V. Gritsenko, and E. J. Baerends, Phys. Rev. Lett. 105, 013002 (2010); K. J. H. Giesbertz, O. V. Gritsenko, and E. J. Baerends, J. Chem. Phys. 133, 174119 (2010)]. In this article we will show in detail how the frequency-dependent response equations give the proper static limit (ω → 0), including the perturbation in the chemical potential, which is required in static response theory to ensure the correct number of particles. Additionally we show results for the polarizability for H2 and compare the performance of two different two-electron functionals: the phase-including Löwdin-Shull functional and the density matrix form of the Löwdin-Shull functional.
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.
Static Analysis Numerical Algorithms
2016-04-01
STATIC ANALYSIS OF NUMERICAL ALGORITHMS KESTREL TECHNOLOGY, LLC APRIL 2016 FINAL TECHNICAL REPORT APPROVED FOR PUBLIC RELEASE; DISTRIBUTION...3. DATES COVERED (From - To) NOV 2013 – NOV 2015 4. TITLE AND SUBTITLE STATIC ANALYSIS OF NUMERICAL ALGORITHMS 5a. CONTRACT NUMBER FA8750-14-C...and Honeywell Aerospace Advanced Technology to combine model-based development of complex avionics control software with static analysis of the
Static electromagnetic frequency changers
Rozhanskii, L L
1963-01-01
Static Electromagnetic Frequency Changers is about the theory, design, construction, and applications of static electromagnetic frequency changers, devices that used for multiplication or division of alternating current frequency. It is originally published in the Russian language. This book is organized into five chapters. The first three chapters introduce the readers to the principles of operation, the construction, and the potential applications of static electromagnetic frequency changers and to the principles of their design. The two concluding chapters use some hitherto unpublished work
Conduction of molecular electronic devices: Qualitative insights through atom-atom polarizabilities
International Nuclear Information System (INIS)
Stuyver, T.; Fias, S.; De Proft, F.; Geerlings, P.; Fowler, P. W.
2015-01-01
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
Conduction of molecular electronic devices: qualitative insights through atom-atom polarizabilities.
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.
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.
Metal-organic materials (MOMs) for adsorption of polarizable gases and methods of using MOMs
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.
The electric polarizability of a particle bound by a one-dimensional ionic crystal
International Nuclear Information System (INIS)
Balderas, Daniel; González, Gabriel
2013-01-01
We consider the problem of a particle confined to a one-dimensional ionic crystal of finite length modeled by repulsive and attractive delta functions and subject to the application of an external constant electric field. Exact expressions for the electric polarizability of the system via the Dalgarno–Lewis technique are obtained in second order perturbation theory. The study uncovers the behavior of the electric polarizability as a function of the number of ions in the system. (paper)
Energy Technology Data Exchange (ETDEWEB)
Ganguly, Jayanta [Department of Chemistry, Brahmankhanda Basapara High School, Basapara, Birbhum 731 215, West Bengal (India); Ghosh, Manas, E-mail: pcmg77@rediffmail.com [Department of Chemistry, Physical Chemistry Section, Visva Bharati University, Santiniketan, Birbhum 731 235, West Bengal (India)
2014-06-25
Highlights: • Linear polarizability of quantum dot has been studied. • Quantum dot is doped with a repulsive impurity. • The polarizabilities are frequency-dependent. • Influence of Gaussian white noise has been monitored. • Noise exploited is of additive and multiplicative nature. - Abstract: We investigate the profiles of diagonal components of frequency-dependent linear (α{sub xx} and α{sub yy}) optical response of repulsive impurity doped quantum dots. The dopant impurity potential chosen assumes Gaussian form. The study principally puts emphasis on investigating the role of noise on the polarizability components. In view of this we have exploited Gaussian white noise containing additive and multiplicative characteristics (in Stratonovich sense). The frequency-dependent polarizabilities are studied by exposing the doped dot to a periodically oscillating external electric field of given intensity. The oscillation frequency, confinement potentials, dopant location, and above all, the noise characteristics tune the linear polarizability components in a subtle manner. Whereas the additive noise fails to have any impact on the polarizabilities, the multiplicative noise influences them delicately and gives rise to additional interesting features.
Analytical transition-matrix treatment of electric multipole polarizabilities of hydrogen-like atoms
International Nuclear Information System (INIS)
Kharchenko, V.F.
2015-01-01
The direct transition-matrix approach to the description of the electric polarization of the quantum bound system of particles is used to determine the electric multipole polarizabilities of the hydrogen-like atoms. It is shown that in the case of the bound system formed by the Coulomb interaction the corresponding inhomogeneous integral equation determining an off-shell scattering function, which consistently describes virtual multiple scattering, can be solved exactly analytically for all electric multipole polarizabilities. Our method allows to reproduce the known Dalgarno–Lewis formula for electric multipole polarizabilities of the hydrogen atom in the ground state and can also be applied to determine the polarizability of the atom in excited bound states. - Highlights: • A new description for electric polarization of hydrogen-like atoms. • Expression for multipole polarizabilities in terms of off-shell scattering functions. • Derivation of integral equation determining the off-shell scattering function. • Rigorous analytic solving the integral equations both for ground and excited states. • Study of contributions of virtual multiple scattering to electric polarizabilities
International Nuclear Information System (INIS)
Ganguly, Jayanta; Ghosh, Manas
2014-01-01
Highlights: • Linear polarizability of quantum dot has been studied. • Quantum dot is doped with a repulsive impurity. • The polarizabilities are frequency-dependent. • Influence of Gaussian white noise has been monitored. • Noise exploited is of additive and multiplicative nature. - Abstract: We investigate the profiles of diagonal components of frequency-dependent linear (α xx and α yy ) optical response of repulsive impurity doped quantum dots. The dopant impurity potential chosen assumes Gaussian form. The study principally puts emphasis on investigating the role of noise on the polarizability components. In view of this we have exploited Gaussian white noise containing additive and multiplicative characteristics (in Stratonovich sense). The frequency-dependent polarizabilities are studied by exposing the doped dot to a periodically oscillating external electric field of given intensity. The oscillation frequency, confinement potentials, dopant location, and above all, the noise characteristics tune the linear polarizability components in a subtle manner. Whereas the additive noise fails to have any impact on the polarizabilities, the multiplicative noise influences them delicately and gives rise to additional interesting features
Energy Technology Data Exchange (ETDEWEB)
Nivetha, K. [Centre for Crystal Growth, School of Advanced Sciences, VIT University, Vellore 632 014 (India); Kalainathan, S., E-mail: kalainathan@yahoo.com [Centre for Crystal Growth, School of Advanced Sciences, VIT University, Vellore 632 014 (India); Yamada, M. [Research Center for Engineering Science, Graduate School of Engineering Science, Akita University, 1-1 Tegatagakuen-machi, Akita 010-8502 (Japan); Kondo, Y. [Department of Life Science, Graduate School of Engineering Science, Akita University, 1-1 Tegatagakuen-machi, Akita 010-8502 (Japan); Hamada, F. [Department of Applied Chemistry, Graduate School of Engineering Science, Akita University, 1-1 Tegatagakuen-machi, Akita 010-8502 (Japan)
2017-02-15
A new organic stilbazolium derivative, 1-Ethyl-2-(2-p-tolyl-vinyl)-pyridinium iodide (TASI), was grown from methanol:acetonitrile (1:3) mixed solvent by slow evaporation technique. Single crystal X-ray diffraction analysis revealed that TASI crystallizes in triclinic system with a centrosymmetric space group P-1. The molecular structure and the presence of expected functional groups of TASI were confirmed by {sup 1}H NMR and FT-IR spectroscopic studies. The HOMO and LUMO energies influence the charge transfer takes place within the molecule. The grown crystal was thermally stable up to 210 °C as determined by TG/DTA analysis. UV-Vis-NIR spectral study showed that the grown crystal was transparent in the wavelength range of 438–1100 nm. Mechanical behaviour and surface laser damage threshold were studied to find the suitability of the grown crystal for device fabrication. Studies of its third-order nonlinear optical properties using a Z-scan technique demonstrates that TASI crystal is capable of exhibiting reverse saturable absorption and self-focusing performance with the second-order molecular hyperpolarizability (γ) 4.983 × 10{sup −34} esu. The third-order nonlinear susceptibility of TASI was found to be 8.931 × 10{sup −6} esu, which is higher than a few other stilbazolium derivative crystals. - Highlights: • TASI is a new organic stilbazolium derivative and was grown by slow evaporation technique. • HOMO-LUMO analysis helps to explain charge transfer interaction within the molecule. • The grown crystal has 80% transmittance in the visible and near-IR spectral range. • Thermally, electrically and mechanically efficient for NLO applications. • Z-scan measurements reveal the aptness of the grown crystal for third order NLO applications.
Stark effect, polarizability, and electroabsorption in silicon nanocrystals
Bulutay, Ceyhun; Kulakci, Mustafa; Turan, Raşit
2010-03-01
Demonstrating the quantum-confined Stark effect (QCSE) in silicon nanocrystals (NCs) embedded in oxide has been rather elusive, unlike the other materials. Here, the recent experimental data from ion-implanted Si NCs is unambiguously explained within the context of QCSE using an atomistic pseudopotential theory. This further reveals that the majority of the Stark shift comes from the valence states which undergo a level crossing that leads to a nonmonotonic radiative recombination behavior with respect to the applied field. The polarizability of embedded Si NCs including the excitonic effects is extracted over a diameter range of 2.5-6.5 nm, which displays a cubic scaling, α=cDNC3 , with c=2.436×10-11C/(Vm) , where DNC is the NC diameter. Finally, based on intraband electroabsorption analysis, it is predicted that p -doped Si NCs will show substantial voltage tunability, whereas n -doped samples should be almost insensitive. Given the fact that bulk silicon lacks the linear electro-optic effect as being a centrosymmetric crystal, this may offer a viable alternative for electrical modulation using p -doped Si NCs.
Gould, Tim; Bučko, Tomáš
2016-08-09
Using time-dependent density functional theory (TDDFT) with exchange kernels, we calculate and test imaginary frequency-dependent dipole polarizabilities for all atoms and many ions in rows 1-6 of the periodic table. These are then integrated over frequency to produce C6 coefficients. Results are presented under different models: straight TDDFT calculations using two different kernels; "benchmark" TDDFT calculations corrected by more accurate quantum chemical and experimental data; and "benchmark" TDDFT with frozen orbital anions. Parametrizations are presented for 411+ atoms and ions, allowing results to be easily used by other researchers. A curious relationship, C6,XY ∝ [αX(0)αY(0)](0.73), is found between C6 coefficients and static polarizabilities α(0). The relationship C6,XY = 2C6,XC6,Y/[(αX/αY)C6,Y + (αY/αX)C6,X] is tested and found to work well (30% errors) in a small fraction of cases.
International Nuclear Information System (INIS)
Vakulina, E.V.; Maksimenko, N.V.
2017-01-01
Using the relativistic-invariant effective tensor representation of the Lagrangians of the two-photon interaction with hadrons within the Duffin-Kemmer-Petiau formalism, the spin polarizabilities of the spin 1 particles that are characteristic of spin 1/2 hadrons have been determined. Along with this, new spin polarizabilities of spin 1 particles have been determined, that are related to the presence of the tensor polarizabilities.
Polarizable crystals in apocrine sweat gland tumors: A series of 3 cases.
Johnson, Gina; Gardner, Jerad M; Shalin, Sara C
2017-08-01
Polarizable calcium oxalate (CaOx) crystals have been well documented in breast biopsies, generally associated with benign apocrine metaplasia. In contrast, polarizable crystals are only rarely reported in skin adnexal neoplasms. We report 3 different cases of sweat gland tumors with polarizable crystals morphologically suggestive of CaOx: 1 apocrine hidrocystoma and 2 tubular apocrine adenomas. The histologic features were examined in 3 cases. Clinical presentation summary included 2 males and 1 female, ages 53 to 74 years, with lesions located on the left cheek, inferior vertex scalp and the left eyebrow. All 3 cases showed polarizable, geometric, plate-like and fractured, colorless crystals within the lumens of the neoplasm. Of note, these crystals were seen only on the toluidine blue-stained section of Case #1, but were not present on the corresponding permanent section. We hypothesize that polarizable crystals may be present in sweat gland neoplasms more often than previously documented, but that they may often dissolve with routine processing, accounting for their rare visibility. We highlight this rare finding, and suggest that it may be underreported. We only noted this finding in benign apocrine tumors; further investigation would be necessary to determine whether these crystals are also seen in other cutaneous adnexal neoplasms. © 2017 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.
Energy Technology Data Exchange (ETDEWEB)
Delfin L, A.; Alonso V, G. [ININ, Km. 36.5 Carretera Mexico-Toluca, 52045 Ocoyocac, Estado de Mexico (Mexico); Valle G, E. del [IPN-ESFM, 07738 Mexico D.F. (Mexico)]. e-mail: adl@nuclear.inin.mx
2003-07-01
In this work two nodal schemes of finite element are presented, one of second and the other of third order of accurate that allow to determine the radial distribution of power starting from the corresponding reactivities.The schemes here developed were obtained taking as starting point the equation developed by Driscoll et al, the one which is based on the diffusion approach of 1-1/2 energy groups. This equation relates the power fraction of an assemble with their reactivity and with the power fractions and reactivities of the assemblies that its surround it. Driscoll and collaborators they solve in form approximate such equation supposing that the reactivity of each assemble it is but a lineal function of the burnt one of the fuel. The spatial approach carries out it with the classic technique of finite differences centered in mesh. Nevertheless that the algebraic system to which its arrive it can be solved without more considerations introduce some additional suppositions and adjustment parameters that it allows them to predict results comparable to those contributed by three dimensions analysis and this way to reduce the one obtained error when its compare their results with those of a production code like CASMO. Also in the two schemes that here are presented the same approaches of Driscoll were used being obtained errors of the one 10% and of 5% for the second schemes and third order respectively for a test case that it was built starting from data of the Cycle 1 of the Unit 1 of the Laguna Verde Nucleo electric plant. These errors its were obtained when comparing with a computer program based on the matrix response method. It is sought to have this way a quick and efficient tool for the multicycle analysis in the fuel management. However, this model presents problems in the appropriate prediction of the average burnt of the nucleus and of the burnt one by lot. (Author)
Energy Technology Data Exchange (ETDEWEB)
Delfin L, A.; Alonso V, G. [ININ, 52045 Ocoyoacac, Estado de Mexico (Mexico); Valle G, E. del [IPN-ESFM, 07738 Mexico D.F. (Mexico)]. e-mail: adl@nuclear.inin.mx
2003-07-01
In this work the development of a third order scheme of finite differences centered in mesh is presented and it is applied in the numerical solution of those diffusion equations in multi groups in stationary state and X Y geometry. Originally this scheme was developed by Hennart and del Valle for the monoenergetic diffusion equation with a well-known source and they show that the one scheme is of third order when comparing the numerical solution with the analytical solution of a model problem using several mesh refinements and boundary conditions. The scheme by them developed it also introduces the application of numeric quadratures to evaluate the rigidity matrices and of mass that its appear when making use of the finite elements method of Galerkin. One of the used quadratures is the open quadrature of 4 points, no-standard, of Newton-Cotes to evaluate in approximate form the elements of the rigidity matrices. The other quadrature is that of 3 points of Radau that it is used to evaluate the elements of all the mass matrices. One of the objectives of these quadratures are to eliminate the couplings among the Legendre moments 0 and 1 associated to the left and right faces as those associated to the inferior and superior faces of each cell of the discretization. The other objective is to satisfy the particles balance in weighed form in each cell. In this work it expands such development to multiplicative means considering several energy groups. There are described diverse details inherent to the technique, particularly those that refer to the simplification of the algebraic systems that appear due to the space discretization. Numerical results for several test problems are presented and are compared with those obtained with other nodal techniques. (Author)
Observing the Forces Involved in Static Friction under Static Situations
Kaplan, Daniel
2013-01-01
Static friction is an important concept in introductory physics. Later in the year students apply their understanding of static friction under more complex conditions of static equilibrium. Traditional lab demonstrations in this case involve exceeding of the maximum level of static friction, resulting in the "onset of motion." (Contains…
Energy Technology Data Exchange (ETDEWEB)
Praveen, P. A.; Babu, R. Ramesh, E-mail: rampap2k@yahoo.co.in [Crystal Growth and Thin films Laboratory, Department of Physics, Bharathidasan University, Tiruchirappalli - 620 024, Tamilnadu (India)
2016-05-23
In this report, the polarizability and first and second order hyperpolarizability values of bis benzimidazole Zn(II)-2R and bis benzimidazole Cd(II)-2R complexes, with different electron donating moieties R (R= Cl, Br, I, Acetate) were calculated using time dependent Hartree-Fock (TDHF) formalism embedded in MOPAC2012 package. Further the role of substituents on polarizability and hyperpolarizability values is investigated for the first time by analyzing the frontier molecular orbitals of the complexes with respect to the electronegativity of the substituents. It is found that the increase in electronegativity of the substituents correspondingly increases the energy gap of the molecules, which in turn reduces the polarizability values of both Zn and Cd benzimidazole complexes. Similarly, increase in electronegativity reduces the electric quadrupole moments of both the metal complexes, which in turn reduces the hyperpolarizability values.
Geometry Optimization in Polarizable QM/MM Models: The Induced Dipole Formulation.
Caprasecca, Stefano; Jurinovich, Sandro; Viani, Lucas; Curutchet, Carles; Mennucci, Benedetta
2014-04-08
We present the mathematical derivation and the computational implementation of the analytical geometry derivatives for a polarizable QM/MM model (QM/MMPol). In the adopted QM/MMPol model, the focused part is treated at QM level of theory, while the remaining part (the environment) is described classically as a set of fixed charges and induced dipoles. The implementation is performed within the ONIOM procedure, resulting in a polarizable embedding scheme, which can be applied to solvated and embedded systems and combined with different polarizable force fields available in the literature. Two test cases characterized by strong hydrogen-bond and dipole-dipole interactions, respectively, are used to validate the method with respect to the nonpolarizable one. Finally, an application to geometry optimization of the chromophore of Rhodopsin is presented to investigate the impact of including mutual polarization between the QM and the classical parts in conjugated systems.
Free energy simulations with the AMOEBA polarizable force field and metadynamics on GPU platform.
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. © 2015 Wiley Periodicals, Inc.
Wouters, Sebastian; Limacher, Peter A; Van Neck, Dimitri; Ayers, Paul W
2012-04-07
We have implemented the sweep algorithm for the variational optimization of SU(2) U(1) (spin and particle number) invariant matrix product states (MPS) for general spin and particle number invariant fermionic Hamiltonians. This class includes non-relativistic quantum chemical systems within the Born-Oppenheimer approximation. High-accuracy ab initio finite field results of the longitudinal static polarizabilities and second hyperpolarizabilities of one-dimensional hydrogen chains are presented. This allows to assess the performance of other quantum chemical methods. For small basis sets, MPS calculations in the saturation regime of the optical response properties can be performed. These results are extrapolated to the thermodynamic limit.
Parallelization of the polarizable embedding scheme for higher-order response functions
Hykkerud Steindal, Arnfinn; Magnus Haugaard Olsen, Jógvan; Frediani, Luca; Kongsted, Jacob; Ruud, Kenneth
2012-10-01
We present a parallel implementation of the Polarizable Embedding (PE) method, an advanced quantum mechanics/molecular mechanics (QM/MM) approach, for Hartree-Fock (PE-HF) and density functional theory (PE-DFT). The parallelization includes calculations of energies and linear, quadratic, and cubic response functions. The couplings to the QM system due to the polarizable embedding potential have been implemented using a master/slave approach. The implementation shows good scaling behaviour, demonstrated through calculations on a small (a water molecule in a bulk of water molecules) and a larger system (Green Fluorescent Protein (GFP)).
A Fractionally Ionic Approach to Polarizability and van der Waals Many-Body Dispersion Calculations.
Gould, Tim; Lebègue, Sébastien; Ángyán, János G; Bučko, Tomáš
2016-12-13
By explicitly including fractionally ionic contributions to the polarizability of a many-component system, we are able to significantly improve on previous atom-wise many-body van der Waals approaches with essentially no extra numerical cost. For nonionic systems, our method is comparable in accuracy to existing approaches. However, it offers substantial improvements in ionic solids, e.g., producing better polarizabilities by over 65% in some cases. It has particular benefits for two-dimensional transition metal dichalcogenides and interactions of H 2 with modified coronenes, ionic systems of nanotechnological interest. It thus offers an efficient improvement on existing approaches, valid for a wide range of systems.
Messerle, H K; Declaris, Nicholas
2013-01-01
Energy Conversion Statics deals with equilibrium situations and processes linking equilibrium states. A development of the basic theory of energy conversion statics and its applications is presented. In the applications the emphasis is on processes involving electrical energy. The text commences by introducing the general concept of energy with a survey of primary and secondary energy forms, their availability, and use. The second chapter presents the basic laws of energy conversion. Four postulates defining the overall range of applicability of the general theory are set out, demonstrating th
DEFF Research Database (Denmark)
Damian, Daniel; Danvy, Olivier
2001-01-01
Starting from an operational specification of a translation from a structured to an unstructured imperative language, we point out how a compositional and context-insensitive translation gives rise to static chains of jumps. Taking an inspiration from the notion of continuation, we state a new...... compositional and context-sensitive specification that provably gives rise to no static chains of jumps, no redundant labels, and no unused labels. It is defined with one inference rule per syntactic construct and operates in linear time and space on the size of the source program (indeed it operates in one...
Senthil, K.; Kalainathan, S.; Hamada, F.; Yamada, M.; Aravindan, P. G.
2015-08-01
A new organic third-order nonlinear optical crystal from stilbazolium family 2-[2-(4-methoxy-phenyl) vinyl]-1-methyl-pyridinium tetrafluoroborate (4MSTB) has been synthesized and grown by slow evaporation method for the first time. The grown crystal structure was confirmed by single crystal X-ray diffraction analysis, and it is revealed that the grown crystal crystallized in a triclinic crystal system with centrosymmetric space group P 1 bar . The HOMO and LUMO energies were calculated for the grown crystal explains charge transfer takes place within the molecule and confirms the suitability of the title crystal for NLO applications. The presence of various vibration modes of expected functional groups was identified by FT-IR analysis. The transmittance ability of the grown crystal was also analyzed by using UV-Vis-NIR spectral studies and shows that the crystal has no absorption of light in the entire Vis-NIR region. The thermal stability of the title crystal has been investigated by TGA/DTA studies and revealed that the material was thermally stable up to the melting point, 193 °C. The hardness number, Meyer index, yield strength, and elastic stiffness constant has been estimated for the grown 4MSTB crystal using Vickers microhardness tester. Photoluminescence excitation studies showed green emission radiation occurred at 517 nm. The dielectric properties of the grown crystal have been analyzed as a function of temperature over a wide range of frequency (50 Hz-5 MHz) by using LCR meter. The result of ac electrical conductivity of 4MSTB was found to be 5.25 × 10-5 (Ω m)-1. The laser damage threshold (LDT) energy for the grown crystal has been measured by using a Q-switched Nd:YAG laser as a source in single-shot mode (1064 nm, 10 Hz, 420 mJ). The result of LDT indicates that grown title crystal has excellent resistance to laser radiation than those of known some inorganic NLO materials. The chemical etching studies were carried out to assess the perfection of
DEFF Research Database (Denmark)
Nielsen, Christoffer Rosenkilde; Nielson, Hanne Riis
2006-01-01
operation blinding. In this paper we study the theoretical foundations for one of the successful approaches to validating cryptographic protocols and we extend it to handle the blinding primitive. Our static analysis approach is based on Flow Logic; this gives us a clean separation between the specification...
DEFF Research Database (Denmark)
Danvy, Olivier; Damian, Daniel
2001-01-01
Starting from an operational specification of a translation from a structured to an unstructured imperative language, we point out how a compositional and context-insensitive translation gives rise to static chains of jumps. Taking an inspiration from the notion of continuation, we state a new co...
Naab, Laurie; Henry, David
2009-01-01
Using Wiggins and McTighe's (1998) concept of Big Ideas, the authors planned and designed an electricity investigation to address common student misconceptions about static electricity. With Styrofoam plates and transparent tape, elementary students investigated many properties of electrically charged and uncharged objects in a 5E learning cycle…
Explosions and static electricity
DEFF Research Database (Denmark)
Jonassen, Niels M
1995-01-01
The paper deals with the problem of electrostatic discharges as causes of ignition of vapor/gas and dust/gas mixtures. A series of examples of static-caused explosions will be discussed. The concepts of explosion limits, the incendiveness of various discharge types and safe voltages are explained...
Kwaadgras, B.W.; Dijkstra, M.; van Roij, R.H.H.G.
2012-01-01
Self-assembly and alignment of anisotropic colloidal particles are important processes that can be influenced by external electric fields. However, dielectric nanoparticles are generally hard to align this way because of their small size and low polarizability. In this work, we employ the coupled
Lin, Fang-Yu; MacKerell, Alexander D
2018-02-13
The quality of the force field is crucial to ensure the accuracy of simulations used in molecular modeling, including computer-aided drug design (CADD). To perform more accurate modeling and simulations of halogenated molecules, in this study the polarizable force field based on the classical Drude oscillator model was extended to both aliphatic and aromatic systems using halogenated ethane and benzene model compounds for the halogens F, Cl, Br, and I. The force field parameters were optimized targeting quantum mechanical dipole moments, water interactions, and molecular polarizabilities as well as experimental observables, including enthalpies of vaporization, molecular volumes, hydration free energies, and dielectric constants. The developed halogenated polarizable force field is capable of reproducing QM relative energies and geometries of both halogen bonds and halogen-hydrogen bond donor interactions at an unprecedented level due to the inclusion of a virtual particle and anisotropic atomic polarizability on the halogen and, notably, the inclusion of Lennard-Jones parameters on the halogen Drude particle. The model was validated on the basis of its ability to accurately reproduce pure solvent properties for halogenated naphthalenes and alkanes, including species analogous to those used as refrigerants. Accordingly, it is anticipated that the model will be applicable for the study of halogenated derivatives in CADD as well as in other chemical and biophysical studies.
The Dynamic Electric Polarizability of a Particle Bound by a Double Delta Potential
Maize, M. A.; Smetanka, J. J.
2008-01-01
In this paper we derive an expression for the dynamic electric polarizability of a particle bound by a double delta potential for frequencies below and above the absolute value of the particle's ground state energy. The derived expression will be used to study some of the fundamental features of the system and its representation of real systems.…
Optical basicity and electronic polarizability of zinc borotellurite glass doped La3+ ions
Directory of Open Access Journals (Sweden)
M.K. Halimah
Full Text Available Zinc borotellurite glasses doped with lanthanum oxide were successfully prepared through melt-quenching technique. The amorphous nature of the glass system was validated by the presence of a broad hump in the XRD result. The refractive index of the prepared glass samples was calculated by using the equation proposed by Dimitrov and Sakka. The theoretical value of molar refraction, electronic polarizability, oxide ion polarizability and metallization criterion were calculated by using Lorentz-Lorenz equation. Meanwhile, expression proposed by Duffy and Ingram for the theoretical value of optical basicity of multi-component glasses were applied to obtain energy band gap based optical basicity and refractive index based optical basicity. The optical basicity of prepared glasses decreased with the increasing concentration of lanthanum oxide. Metallization criterion on the basis of refractive index showed an increasing trend while energy band gap based metallization criterion showed a decreasing trend. The small metallization criterion values of the glass samples represent that the width of the conduction band becomes larger which increase the tendency for metallization of the glasses. The results obtained indicates that the fabricated glasses have high potential to be applied on optical limiting devices in photonic field. Keywords: Borotellurite glasses, Refractive index, Electronic polarizability, Oxide ion polarizability, Optical basicity, Metallization criterion
Polarizability of the Nitrate Anion and Its Solvation at the Air/Water Interface
Czech Academy of Sciences Publication Activity Database
Salvador, P.; Curtis, J. E.; Tobias, D. J.; Jungwirth, Pavel
2003-01-01
Roč. 5, - (2003), s. 3752-3757 ISSN 1463-9076 R&D Projects: GA MŠk LN00A032 Institutional research plan: CEZ:AV0Z4040901 Keywords : polarizability * nitrate anion * air/water Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.959, year: 2003
Czech Academy of Sciences Publication Activity Database
Středa, Pavel; Jonckheere, T.; Martin, T.
2008-01-01
Roč. 100, - (2008), 146804/1-146804/4 ISSN 0031-9007 R&D Projects: GA ČR GA202/05/0365 Institutional research plan: CEZ:AV0Z10100521 Keywords : electron polarizability * quantum Hall effect * topological numbers Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 7.180, year: 2008
Energy Technology Data Exchange (ETDEWEB)
Bhattacharya, A.; Talukdar, B. [Department of Physics, Visva-Bharati University, Santiniketan (India); Banerji, G. [Mathematics Department, BU, Burdwan (India); Roy, U. [Theoretical Physics Department, IACS, Calcutta (India)
1998-01-30
A differential equation approach to the perturbation theoretic correction for excited hydrogenic states is introduced. The radial equations for the problem are solved in terms of known transcendental functions and the method to determine the complete primitive is discussed. The constructed perturbative correction to the wavefunction is adapted to evaluate the dipole polarizability of hydrogenic atoms. (author)
A model with charges and polarizability for CS2 in an ionic liquid
Indian Academy of Sciences (India)
RUTH M LYNDEN-BELL
: CS2(C) and ring C1; red-dashed: CS2(S) and ring C1: .... The red curve shows the probability distribution of induced dipoles on the C site (which is purely axial as the polarizability is axial). The values of the C site dipole follow a Gaussian.
Polarizable Embedded RI-CC2 Method for Two-Photon Absorption Calculations
DEFF Research Database (Denmark)
Hršak, Dalibor; Khah, Alireza Marefat; Christiansen, Ove
2015-01-01
We present a novel polarizable embedded resolution-of-identity coupled cluster singles and approximate doubles (PERI-CC2) method for calculation of two-photon absorption (TPA) spectra of large molecular systems. The method was benchmarked for three types of systems: a water-solvated molecule...
Quadrupole polarizabilities of the pion in the Nambu-Jona-Lasinio model
International Nuclear Information System (INIS)
Hiller, B.; Broniowski, W.; Osipov, A.A.; Blin, A.H.
2009-01-01
The electromagnetic dipole and quadrupole polarizabilities of the neutral and charged pions are calculated in the Nambu-Jona-Lasinio model. Our results agree with the recent experimental analysis of these quantities based on dispersion sum rules. Comparison is made with the results from the chiral perturbation theory.
DEFF Research Database (Denmark)
Gan, Shiyu; Zhou, Min; Zhang, Jingdong
2013-01-01
An electrochemical system composed of two polarizable interfaces (the metallic electrode|water and water|ionic liquid interfaces), namely two‐polarized‐interface (TPI) technique, has been proposed to explore the ion transfer processes between water and moderately hydrophobic ionic liquids (W|mIL)...
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.
''Atomic'' Bremsstrahlung or polarizational radiation in collision of many-electron ions
International Nuclear Information System (INIS)
Amusia, M.Ya.; Solov'yov, A.V.
1991-01-01
In this work the so-called ''Atomic'' bremsstrahlung (AB) or polarizational radiation, created in collisions of atoms or ions, is discussed. This kind of radiation arises due to the polarization of the electron shell of colliding particles. It is created by the structured projectiles and targets if the constituents are electrically charged. 6 refs, 2 figs
DEFF Research Database (Denmark)
Amorim, B.; Dias Gonçalves, Paulo André; Vasilevskiy, M. I.
2017-01-01
produces a large enhancement of the real and imaginary parts of the renormalized polarizability. We show that the imaginary part can be changed by a factor of up to 100 relative to its value in the absence of graphene. We also show that the resonance in the case of the grating is narrower than...
Electric dipole, polarizability and structure of cesium chloride clusters with one-excess electron
International Nuclear Information System (INIS)
Jraij, A.; Allouche, A.R.; Rabilloud, F.; Korek, M.; Aubert-Frecon, M.; Rayane, D.; Compagnon, I.; Antoine, R.; Broyer, M.; Dugourd, Ph.
2006-01-01
The measurement of the electric dipole of gas phase one-excess electron Cs n Cl n-1 clusters is reported together with a theoretical ab initio prediction of stable structures, dipole moments and electronic polarizabilities for these species in their ground state. Results are in agreement with NaCl cubic structures
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...
DEFF Research Database (Denmark)
Sauer, Stephan P. A.; Paidarová, Ivana; Čársky, Petr
2016-01-01
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...
On the theory of electric double layer with explicit account of a polarizable co-solvent
International Nuclear Information System (INIS)
Budkov, Yu. A.; Kolesnikov, A. L.; Kiselev, M. G.
2016-01-01
We present a continuation of our theoretical research into the influence of co-solvent polarizability on a differential capacitance of the electric double layer. We formulate a modified Poisson-Boltzmann theory, using the formalism of density functional approach on the level of local density approximation taking into account the electrostatic interactions of ions and co-solvent molecules as well as their excluded volume. We derive the modified Poisson-Boltzmann equation, considering the three-component symmetric lattice gas model as a reference system and minimizing the grand thermodynamic potential with respect to the electrostatic potential. We apply present modified Poisson-Boltzmann equation to the electric double layer theory, showing that accounting for the excluded volume of co-solvent molecules and ions slightly changes the main result of our previous simplified theory. Namely, in the case of small co-solvent polarizability with its increase under the enough small surface potentials of electrode, the differential capacitance undergoes the significant growth. Oppositely, when the surface potential exceeds some threshold value (which is slightly smaller than the saturation potential), the increase in the co-solvent polarizability results in a differential capacitance decrease. However, when the co-solvent polarizability exceeds some threshold value, its increase generates a considerable enhancement of the differential capacitance in a wide range of surface potentials. We demonstrate that two qualitatively different behaviors of the differential capacitance are related to the depletion and adsorption of co-solvent molecules at the charged electrode. We show that an additive of the strongly polarizable co-solvent to an electrolyte solution can shift significantly the saturation potential in two qualitatively different manners. Namely, a small additive of strongly polarizable co-solvent results in a shift of saturation potential to higher surface potentials. On
On the theory of electric double layer with explicit account of a polarizable co-solvent.
Budkov, Yu A; Kolesnikov, A L; Kiselev, M G
2016-05-14
We present a continuation of our theoretical research into the influence of co-solvent polarizability on a differential capacitance of the electric double layer. We formulate a modified Poisson-Boltzmann theory, using the formalism of density functional approach on the level of local density approximation taking into account the electrostatic interactions of ions and co-solvent molecules as well as their excluded volume. We derive the modified Poisson-Boltzmann equation, considering the three-component symmetric lattice gas model as a reference system and minimizing the grand thermodynamic potential with respect to the electrostatic potential. We apply present modified Poisson-Boltzmann equation to the electric double layer theory, showing that accounting for the excluded volume of co-solvent molecules and ions slightly changes the main result of our previous simplified theory. Namely, in the case of small co-solvent polarizability with its increase under the enough small surface potentials of electrode, the differential capacitance undergoes the significant growth. Oppositely, when the surface potential exceeds some threshold value (which is slightly smaller than the saturation potential), the increase in the co-solvent polarizability results in a differential capacitance decrease. However, when the co-solvent polarizability exceeds some threshold value, its increase generates a considerable enhancement of the differential capacitance in a wide range of surface potentials. We demonstrate that two qualitatively different behaviors of the differential capacitance are related to the depletion and adsorption of co-solvent molecules at the charged electrode. We show that an additive of the strongly polarizable co-solvent to an electrolyte solution can shift significantly the saturation potential in two qualitatively different manners. Namely, a small additive of strongly polarizable co-solvent results in a shift of saturation potential to higher surface potentials. On
Nguyen Lan, Tran; Kurashige, Yuki; Yanai, Takeshi
2015-01-13
We have developed a new computational scheme for high-accuracy prediction of the isotropic hyperfine coupling constant (HFCC) of heavy molecules, accounting for the high-level electron correlation effects, as well as the scalar-relativistic effects. For electron correlation, we employed the ab initio density matrix renormalization group (DMRG) method in conjunction with a complete active space model. The orbital-optimization procedure was employed to obtain the optimized orbitals required for accurately determining the isotropic HFCC. For the scalar-relativistic effects, we initially derived and implemented the Douglas-Kroll-Hess (DKH) hyperfine coupling operators up to the third order (DKH3) by using the direct transformation scheme. A set of 4d transition-metal radicals consisting of Ag atom, PdH, and RhH2 were chosen as test cases. Good agreement between the isotropic HFCC values obtained from DMRG/DKH3 and experiment was archived. Because there are no available gas-phase values for PdH and RhH2 radicals in the literature, the results from the present high-level theory may serve as benchmark data.
Closed-form evaluation of two-dimensional static lattice sums
Yakubovich, S.; Drygas, P.
2016-01-01
Closed-form formulae for the conditionally convergent two-dimensional (2D) static lattice sums S2 (for conductivity) and T2 (for elasticity) are deduced in terms of the complete elliptic integrals of the first and second kind. The obtained formulae yield asymptotic analytical formulae for the effective tensors of 2D composites with circular inclusions up to the third order in concentration. Exact relations between S2 and T2 for different lattices are established. In particular, the value S2=π for the square and hexagonal arrays is discussed and T2=π/2 for the hexagonal is deduced. PMID:27956878
DEFF Research Database (Denmark)
Tishin, A.M.; Spichkin, Yu.I.; Bohr, Jakob
1999-01-01
to the appearance of anomalies in elastic constants, as well as to additional damping of sound oscillations in the lanthanide materials. The importance of understanding the nature of magnetoelastic interactions and related effects arises from the scientific desire to gather a better knowledge of magnetism, as well......In this chapter we shall consider the properties of lanthanide metals, their alloys and compounds which can be studied using static and alternating mechanical stresses. The main attention will be paid to the effects related to magnetoelastic interactions. These interactions in magnetic materials...... can display themselves in static magnetostriction deformations (this effect is not considered here) and in the changing of the magnetic state under mechanical stress. The latter causes variation of the magnetic phase transition temperatures, magnetization and magnetic structures, and leads...
Sandrock, H.E.
1982-05-06
Static axial mixing apparatus includes a plurality of channels, forming flow paths of different dimensions. The axial mixer includes a flow adjusting device for adjustable selective control of flow resistance of various flow paths in order to provide substantially identical flows through the various channels, thereby reducing nonuniform coating of interior surfaces of the channels. The flow adjusting device may include diaphragm valves, and may further include a pressure regulating system therefor.
International Nuclear Information System (INIS)
Accioly, A.J.; Vaidya, A.N.; Som, M.M.
1983-01-01
The problem of static electromagnetic field admitting a time-like and two space-like Killing vectors is completely solved. The solutions contain plane-symmetric solution as a special case. The solutions can be transformed into solutions describing the gravitational field of a charge line-mass by suitably introducing weyl's canonical coordinates. Further, these solutions are true generalizations of Kasner solutions. (Author) [pt
Microprocessor controlled static converter
Directory of Open Access Journals (Sweden)
Stefan Szabo
2005-10-01
Full Text Available This paper wants to demonstrate a way of implementing a microcontroller into an DC motor speed control loop. The static power converter is a fully controlled rectifier bridge, using standard SCR's. The bridge's control signals are supplied by the microcontroller and are phase-angle or burst types. The automation loop contains a software PI-style regulator. All the experimental results shows that this aproach is flexibile enough to be used on a large scale.
PEBBLES Simulation of Static Friction and New Static Friction Benchmark
International Nuclear Information System (INIS)
Cogliati, Joshua J.; Ougouag, Abderrafi M.
2010-01-01
Pebble bed reactors contain large numbers of spherical fuel elements arranged randomly. Determining the motion and location of these fuel elements is required for calculating certain parameters of pebble bed reactor operation. This paper documents the PEBBLES static friction model. This model uses a three dimensional differential static friction approximation extended from the two dimensional Cundall and Strack model. The derivation of determining the rotational transformation of pebble to pebble static friction force is provided. A new implementation for a differential rotation method for pebble to container static friction force has been created. Previous published methods are insufficient for pebble bed reactor geometries. A new analytical static friction benchmark is documented that can be used to verify key static friction simulation parameters. This benchmark is based on determining the exact pebble to pebble and pebble to container static friction coefficients required to maintain a stable five sphere pyramid.
Jayaprakash, P.; Sangeetha, P.; Kumari, C. Rathika Thaya; Caroline, M. Lydia
2017-08-01
A nonlinear optical bulk single crystal of L-methionine admixtured D-mandelic acid (LMDMA) has been grown by slow solvent evaporation technique using water as solvent at ambient temperature. The crystallized LMDMA single crystal subjected to single crystal X-ray diffraction study confirmed monoclinic system with the acentric space group P21. The FTIR analysis gives information about the modes of vibration in the various functional groups present in LMDMA. The UV-visible spectral analysis assessed the optical quality and linear optical properties such as extinction coefficient, reflectance, refractive index and from which optical conductivity and electric susceptibility were also evaluated. The frequency doubling efficiency was observed using Kurtz Perry powder technique. A multiple shot laser was utilized to evaluate the laser damage threshold energy of the crystal. Discrete thermodynamic properties were carried out by TG-DTA studies. The hardness, Meyer's index, yield strength, elastic stiffness constant, Knoop hardness, fracture toughness and brittleness index were analyzed using Vickers microhardness tester. Layer growth pattern and the surface defect were examined by chemical etching studies using optical microscope. Fluorescence emission spectrum was recorded and lifetime was also studied. The electric field response of crystal was investigated from the dielectric studies at various temperatures at different frequencies. The third-order nonlinear optical response in LMDMA has been investigated using Z-scan technique with He-Ne laser at 632.8 nm and nonlinear parameters such as refractive index (n2), absorption coefficient (β) and susceptibility (χ3) investigated extensively for they are in optical phase conjucation, high-speed optical switches and optical dielectric devices.
GROMOS polarizable charge-on-spring models for liquid urea: COS/U and COS/U2.
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.
Alexandrou, C; Tsapalis, A; Forcrand, Ph. de
2002-01-01
Using state of the art lattice techniques we investigate the static baryon potential. We employ the multi-hit procedure for the time links and a variational approach to determine the ground state with sufficient accuracy that, for distances up to $\\sim 1.2$ fm, we can distinguish the $Y$- and $\\Delta$- Ans\\"atze for the baryonic Wilson area law. Our analysis shows that the $\\Delta$-Ansatz is favoured. This result is also supported by the gauge-invariant nucleon wave function which we measure for the first time.
Exploring the Dipole Polarizability of $^{11}$Li at REX-ISOLDE
2002-01-01
Dipole polarizability refers to the effect of the excitation to negative parity states through the electric dipole interaction. In nuclear physics dipole polarizability has not yet played a major role. For nuclei close to the drip lines where the separation energies of neutrons (or protons) are small, a substantial part of the dipole strength function occurs at low excitation energies. We here propose to investigate this effect by measuring elastic scattering at energies close to the Coulomb barrier. REX-ISOLDE together with the new improved yields of $^{11}$Li provides the ideal setting for this experiment. We ask for a total of 24 shifts with proton beam plus 3 shifts of stable beam from a Ta-foil target.
A polarizable embedding DFT study of one-photon absorption in fluorescent proteins
DEFF Research Database (Denmark)
Beerepoot, Maarten; Steindal, Arnfinn H.; Kongsted, Jacob
2013-01-01
A theoretical study of the one-photon absorption of five fluorescent proteins (FPs) is presented. The absorption properties are calculated using a polarizable embedding approach combined with density functional theory (PE-DFT) on the wild-type green fluorescent protein (wtGFP) and several of its...... shift from vacuum to protein. This is the first computational study of a range of fluorescent proteins using a polarizable embedding potential....... optimization of the chromophores within a frozen protein environment is needed in order to reproduce the experimental trends. Explicit account of polarization in the force field is not needed to yield the correct trend between the different FPs, but is necessary for reproducing the experimentally observed red...
Induced-Charge Enhancement of the Diffusion Potential in Membranes with Polarizable Nanopores.
Ryzhkov, I I; Lebedev, D V; Solodovnichenko, V S; Shiverskiy, A V; Simunin, M M
2017-12-01
When a charged membrane separates two salt solutions of different concentrations, a potential difference appears due to interfacial Donnan equilibrium and the diffusion junction. Here, we report a new mechanism for the generation of a membrane potential in polarizable conductive membranes via an induced surface charge. It results from an electric field generated by the diffusion of ions with different mobilities. For uncharged membranes, this effect strongly enhances the diffusion potential and makes it highly sensitive to the ion mobilities ratio, electrolyte concentration, and pore size. Theoretical predictions on the basis of the space-charge model extended to polarizable nanopores fully agree with experimental measurements in KCl and NaCl aqueous solutions.
Isotensor Axial Polarizability and Lattice QCD Input for Nuclear Double-β Decay Phenomenology
Shanahan, Phiala E.; Tiburzi, Brian C.; Wagman, Michael L.; Winter, Frank; Chang, Emmanuel; Davoudi, Zohreh; Detmold, William; Orginos, Kostas; Savage, Martin J.; Nplqcd Collaboration
2017-08-01
The potential importance of short-distance nuclear effects in double-β decay is assessed using a lattice QCD calculation of the n n →p p transition and effective field theory methods. At the unphysical quark masses used in the numerical computation, these effects, encoded in the isotensor axial polarizability, are found to be of similar magnitude to the nuclear modification of the single axial current, which phenomenologically is the quenching of the axial charge used in nuclear many-body calculations. This finding suggests that nuclear models for neutrinoful and neutrinoless double-β decays should incorporate this previously neglected contribution if they are to provide reliable guidance for next-generation neutrinoless double-β decay searches. The prospects of constraining the isotensor axial polarizabilities of nuclei using lattice QCD input into nuclear many-body calculations are discussed.
Polarizability of Kr6+ from high-L Kr5+ fine-structure measurements
International Nuclear Information System (INIS)
Lundeen, S. R.; Fehrenbach, C. W.
2007-01-01
The transition between n=55 and n=109 Rydberg levels of Kr 5+ has been studied at high resolution using the resonant excitation stark ionization spectroscopy method. Resolved excitation of L=6, 7, 8, and 9 levels in n=55 lead to a determination of the fine-structure energies of these levels. Interpreted with the long-range polarization model, this leads to a measurement of the dipole polarizabilities of Zn-like Kr 6+ , α d =2.69(4)a 0 3 . Obtaining a value of the quadrupole polarizability from the data will require additional theoretical input. Factors contributing to the signal and noise levels in measurements of this type are discussed
Czech Academy of Sciences Publication Activity Database
Sauer, S. P. A.; Paidarová, Ivana; Čársky, Petr; Čurík, Roman
2016-01-01
Roč. 70, č. 5 (2016), č. článku 105. ISSN 1434-6060 R&D Projects: GA MŠk LD14088 Grant - others:COST(XE) CM1301 Institutional support: RVO:61388955 Keywords : DENSITY-FUNCTIONAL-THEORY * COUPLED-CLUSTER CALCULATIONS * FREQUENCY-DEPENDENT POLARIZABILITIES Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.288, year: 2016
Natural Fe3O4 nanoparticles embedded zinc–tellurite glasses: Polarizability and optical properties
International Nuclear Information System (INIS)
Widanarto, W.; Sahar, M.R.; Ghoshal, S.K.; Arifin, R.; Rohani, M.S.; Hamzah, K.; Jandra, M.
2013-01-01
Modifying the optical behavior of zinc–tellurite glass by embedding magnetic nanoparticles has implication in nanophotonics. A series of zinc–tellurite glasses containing natural Fe 3 O 4 nanoparticles with composition (80 − x)TeO 2 ·xFe 3 O 4 ·20ZnO (0 ≤ x ≤ 2) in mol% are synthesized by melt quenching method and their optical properties are investigated using FTIR and UV–vis–NIR spectroscopies. Lorentz–Lorenz relations are exploited to determine the refractive index, molar refraction and electronic polarizability. The sharp absorption peaks of FTIR spectra show a shift from 667 cm −1 to 671 cm −1 in the presence of nanoparticles that increase the non-bridging oxygen, confirmed by the intensity change of the TeO 3 peak at 752 cm −1 . A new peak around 461 cm −1 is also observed which is attributed to the band characteristic of covalent Fe–O linkages. A decrease in the Urbach energy as much as 0.122 eV and the optical energy band gap with the increase of Fe 3 O 4 concentration (0.5–1.0 mol%) is evidenced. Electronic polarizability of the glasses increases with increasing Fe 3 O 4 nanoparticles concentration up to 1 mol%. Interestingly, the polarizability tends to decrease with the further increase of Fe 3 O 4 concentration at 2 mol%. The role of magnetic nanoparticles in influencing the structural and optical behavior are examined and understood. - Highlights: ► Incorporation of natural Fe 3 O 4 nanoparticles into the zinc–tellurite glass. ► Influence of magnetic nanoparticles in modifying structure and optical properties. ► Enhancement of refraction index and change in electronic polarizability
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.
Effect of Level Broadening on the Polarizability in a Two-Dimensional System
Ando, Tsuneya
1982-10-01
The Lindhard polarizability is calculated in a two-dimensional system in the self-consistent Born approximation by assuming short-range scatterers. The known singularity at q{=}2kF, where kF is the Fermi wave vector, is shown to be rounded off in the presence of impurities. The effect is similar to that of nonzero temperatures in contrast to the result of Nkoma [J. Phys. C 14 (1981) 1685].
Krishnakumar, M.; Karthick, S.; Thirupugalmani, K.; Babu, B.; Vinitha, G.
2018-05-01
In present investigation, single crystals of organic charge transfer complex, 2-amino-4-methyl pyridinium-4-methoxy benzoate (2A4MP4MB) was grown by controlled slow evaporation solution growth technique using methanol as a solvent at room temperature. Single crystal XRD analysis confirmed the crystal system and lattice parameters of 2A4MP4MB. The crystalline nature, presence of various vibrational modes and other chemical bonds in the compound have been recognized and confirmed by powder X-ray diffraction, FT-IR and FT-Raman spectroscopic techniques respectively. The presence of various proton and carbon positions in title compound was confirmed using 1H NMR and 13C NMR spectral studies. The wide optical operating window and cut-off wavelength were identified and band gap value of the title compound was calculated using UV-vis-NIR study. The specific heat capacity (cp) values of the title compound, 1.712 J g-1·K-1 at 300 K and 13.6 J g-1 K-1 at 433 K (melting point) were measured using Modulated Differential Scanning Calorimetric studies (MDSC). From Z-scan study, nonlinear refractive index (n2), nonlinear absorption (β) and third order nonlinear susceptibility (χ(3)) values were determined. The self-defocusing effect and saturable absorption behavior of the material were utilized to exhibit the optical limiting action at λ = 532 nm by employing the same continuous wave (cw) Nd: YAG laser source. The laser damage threshold (LDT) study of title compound was carried out using Nd: YAG laser of 532 nm wavelength. The Vickers' micro hardness test was carried out at room temperature and obtained results were investigated using classical Meyer's law. In addition, DFT calculations were carried out for the first time for this compound. These characterization studies performed on the title compound planned to probe the valuable and safe region of optical, thermal and mechanical properties to improve efficacy of 2A4MP4MB single crystals in optoelectronic device
Zhang, Zhi-Yuan; Gong, Wei-Jie; Wang, Fan; Chen, Min-Min; Zhou, Li-Kuan; Ren, Zhi-Gang; Sun, Zhen-Rong; Lang, Jian-Ping
2013-07-14
Reactions of [Et4N][Tp*MoS(S)4] (Tp* = hydridotris(3,5-dimethylpyrazol-1-yl)borate) (1) with 3 equiv. of CuX (X = Cl, Br, I, CN) or [Cu(MeCN)4]ClO4 in CH2Cl2-MeCN or CH2Cl2-DMF afforded [Et4N]2[Tp*Mo(μ3-S)3(CuCl)3(μ3-Cl)] (2), [Et4N][Tp*Mo(μ3-S)3(CuX)3] (3: X = Br; 4: X = I), [Et4N][Tp*MoO(μ-S)2(CuX)] (5: X = I; 6: X = CN) and [Tp*Mo(μ3-S)3Cu3(μ3-S')]4 (7). Compounds 2-7 were characterized by elemental analysis, IR spectra, UV-vis spectra, (1)H NMR, electrospray ion mass spectra (ESI-MS) and X-ray crystallography. The cluster dianion of 2 has a complete cubane-like [Tp*Mo(μ3-S)3(CuCl)3(μ3-Cl)] structure while the anion of 3 or 4 consists of an incomplete cubane-like [Tp*Mo(μ3-S)3(CuX)3] structure. The anion of 5 or 6 has a binuclear structure, in which one [Tp*MoO(μ-S)2] moiety and one CuX unit are linked by a pair of μ-S atoms. The structure of 7 may be considered as a supercube whose eight corners are occupied by four incomplete cubane-like [Tp*Mo(μ3-S)3Cu3] fragments and four μ3-S' atoms. The third-order nonlinear optical (NLO) properties of 2-6 in DMF were investigated by femtosecond degenerate four-wave mixing (DFWM) technique with a 80 fs pulse width at 800 nm. Compounds 2-6 exhibited good NLO performances and their NLO responses were enhanced relative to that of 1.
Bounds on complex polarizabilities and a new perspective on scattering by a lossy inclusion
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.
Martel, P P; Miskimen, R; 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; Hall Barrientos, P; 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; Ortega Spina, H; 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
2015-03-20
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 extract the nucleon spin polarizabilities is through polarized Compton scattering. Double-polarized Compton scattering asymmetries on the proton were measured in the Δ(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 γ(E1E1)=-3.5±1.2, γ(M1M1)=3.16±0.85, γ(E1M2)=-0.7±1.2, and γ(M1E2)=1.99±0.29, in units of 10(-4) fm(4).
International Nuclear Information System (INIS)
Johnson, W. R.; Safronova, U. I.; Derevianko, A.; Safronova, M. S.
2008-01-01
The excitation energies of ns, np, nd, and nf (n≤6) states in neutral lithium are evaluated within the framework of relativistic many-body theory. First-, second-, third-, and all-order Coulomb energies and first- and second-order Breit corrections to energies are calculated. All-order calculations of reduced matrix elements, oscillator strengths, transition rates, and lifetimes are given for levels up to n=4. Electric-dipole (2s-np), electric-quadrupole (2s-nd), and electric-octupole (2s-nf), matrix elements are evaluated to obtain the corresponding ground-state multipole polarizabilities using the sum-over-states approach. Scalar and tensor polarizabilities for the 2p 1/2 and 2p 3/2 states are also calculated. Magnetic-dipole hyperfine constants A are determined for low-lying levels up to n=4. The quadratic Stark shift for the (F=2 M=0)↔(F=1 M=0) ground-state hyperfine transition is found to be -0.0582 Hz/(kV/cm) 2 , in slight disagreement with the experimental value -0.061±0.002 Hz/(kV/cm) 2 . Matrix elements used in evaluating polarizabilities, hyperfine constants, and the quadratic Stark shift are obtained using the all-order method
Communication: Polarizable polymer chain under external electric field in a dilute polymer solution
International Nuclear Information System (INIS)
Budkov, Yu. A.; Kolesnikov, A. L.; Kiselev, M. G.
2015-01-01
We study the conformational behavior of polarizable polymer chain under an external homogeneous electric field within the Flory type self-consistent field theory. We consider the influence of electric field on the polymer coil as well as on the polymer globule. We show that when the polymer chain conformation is a coil, application of external electric field leads to its additional swelling. However, when the polymer conformation is a globule, a sufficiently strong field can induce a globule-coil transition. We show that such “field-induced” globule-coil transition at the sufficiently small monomer polarizabilities goes quite smoothly. On the contrary, when the monomer polarizability exceeds a certain threshold value, the globule-coil transition occurs as a dramatic expansion in the regime of first-order phase transition. The developed theoretical model can be applied to predicting polymer globule density change under external electric field in order to provide more efficient processes of polymer functionalization, such as sorption, dyeing, and chemical modification
The multi-configuration self-consistent field method within a polarizable embedded framework
Hedegârd, Erik Donovan; List, Nanna H.; Jensen, Hans Jørgen Aagaard; Kongsted, Jacob
2013-07-01
We present a detailed derivation of Multi-Configuration Self-Consistent Field (MCSCF) optimization and linear response equations within the polarizable embedding scheme: PE-MCSCF. The MCSCF model enables a proper description of multiconfigurational effects in reaction paths, spin systems, excited states, and other properties which cannot be described adequately with current implementations of polarizable embedding in density functional or coupled cluster theories. In the PE-MCSCF scheme the environment surrounding the central quantum mechanical system is represented by distributed multipole moments and anisotropic dipole-dipole polarizabilities. The PE-MCSCF model has been implemented in DALTON. As a preliminary application, the low lying valence states of acetone and uracil in water has been calculated using Complete Active Space Self-Consistent Field (CASSCF) wave functions. The dynamics of the water environment have been simulated using a series of snapshots generated from classical Molecular Dynamics. The calculated shifts from gas-phase to water display between good and excellent correlation with experiment and previous calculations. As an illustration of another area of potential applications we present calculations of electronic transitions in the transition metal complex, [Fe(NO)(CN)5]2 - in a micro-solvated environment. This system is highly multiconfigurational and the influence of solvation is significant.
Chu, Huiying; Peng, Xiangda; Li, Yan; Zhang, Yuebin; Li, Guohui
2017-12-31
In all of the classical force fields, electrostatic interaction is simply treated and explicit electronic polarizability is neglected. The condensed-phase polarization, relative to the gas-phase charge distributions, is commonly accounted for in an average way by increasing the atomic charges, which remain fixed throughout simulations. Based on the lipid polarizable force field DMPC and following the same framework as Atomic Multipole Optimized Energetics for BiomoleculAr (AMOEBA) simulation, the present effort expands the force field to new anionic lipid models, in which the new lipids contain DMPG and POPS. The parameters are compatible with the AMOEBA force field, which includes water, ions, proteins, etc. The charge distribution of each atom is represented by the permanent atomic monopole, dipole and quadrupole moments, which are derived from the ab initio gas phase calculations. Many-body polarization including the inter- and intramolecular polarization is modeled in a consistent manner with distributed atomic polarizabilities. Molecular dynamics simulations of the two aqueous DMPG and POPS membrane bilayer systems, consisting of 72 lipids with water molecules, were then carried out to validate the force field parameters. Membrane width, area per lipid, volume per lipid, deuterium order parameters, electron density profile, electrostatic potential difference between the center of the bilayer and water are all calculated, and compared with limited experimental data.
Measuring the dynamic polarizability of tungsten atom via electrical wire explosion in vacuum
Shi, Huantong; Zou, Xiaobing; Wang, Xinxin
2018-02-01
Electrical explosion of wire provides a practical approach to the experimental measurement of dynamic polarizability of metal atoms with high melting and boiling temperatures. With the help of insulation coating, a section of tungsten wire was transformed to the plasma state while the near electrode region was partially vaporized, which enabled us to locate the "neutral-region" (consisting of gaseous atoms) in the Mach-Zehnder interferogram. In this paper, the polarizability of the tungsten atom at 532 nm was reconstructed based on a technique previously used for the same purpose, and the basic preconditions of the measurement were verified in detail, including the existence of the neutral region, conservation of linear density of tungsten during wire expansion, and neglect of the vaporized insulation coating. The typical imaging time varied from 80 ns to as late as 200 ns and the reconstructed polarizability of the tungsten atom was 16 ± 1 Å3, which showed good statistical consistency and was also in good agreement with the previous results.
International Nuclear Information System (INIS)
Krawczyk, Stanislaw; Jazurek, Beata; Luchowski, Rafal; Wiacek, Dariusz
2006-01-01
Electroabsorption spectra of all-trans, 13-cis and 15-cis isomers of carotenoids violaxanthin and β-carotene frozen in organic solvents were analysed in terms of changes in permanent dipole moment, Δμ, and in the linear polarizability, Δα, on electronic excitation. The spectral range investigated covered the two carotenoid absorption bands in the VIS and UV, known to originate from differently oriented transition dipole moments. In contrast with the collinearity of the apparent Δμ with Δα in the lowest-energy allowed (VIS) transition 1A g - ->1B u + , the axis of the largest polarizability change in the UV transition 1A g - ->1A g + (''cis band'') was found to make a large angle with the transition moment, while the direction of Δμ appears to be much closer to it. These data support the view that Δμ's inferred from electrochromic spectra of carotenoids are apparent and are not induced by the local matrix field in the solvent cavity, but merely result from conformational modulation of molecular polarizability
Static electricity: A literature review
Crow, Rita M.
1991-11-01
The major concern with static electricity is its discharging in a flammable atmosphere which can explode and cause a fire. Textile materials can have their electrical resistivity decreased by the addition of antistatic finishes, imbedding conductive particles into the fibres or by adding metal fibers to the yarns. The test methods used in the studies of static electricity include measuring the static properties of materials, of clothed persons, and of the ignition energy of flammable gases. Surveys have shown that there is sparse evidence for fires definitively being caused by static electricity. However, the 'worst-case' philosophy has been adopted and a static electricity safety code is described, including correct grounding procedures and the wearing of anti-static clothing and footwear.
Static Validation of XSL Transformations
DEFF Research Database (Denmark)
Møller, Anders; Olesen, Mads Østerby; Schwartzbach, Michael Ignatieff
2007-01-01
no static guarantees that, under the assumption that the input is valid relative to the input schema, the output of the transformation is valid relative to the output schema. We present a validation technique for XSLT based on the XML graph formalism introduced in the static analysis of JWIG Web services...... and XACT XML transformations. Being able to provide static guarantees, we can detect a large class of errors in an XSLT stylesheet at the time it is written instead of later when it has been deployed, and thereby provide benefits similar to those of static type checkers for modern programming languages...
Static Analysis Using the Cloud
Directory of Open Access Journals (Sweden)
Rahul Kumar
2016-10-01
Full Text Available In this paper we describe our experience of using Microsoft Azure cloud computing platform for static analysis. We start by extending Static Driver Verifier to operate in the Microsoft Azure cloud with significant improvements in performance and scalability. We present our results of using SDV on single drivers and driver suites using various configurations of the cloud relative to a local machine. Finally, we describe the Static Module Verifier platform, a highly extensible and configurable platform for static analysis of generic modules, where we have integrated support for verification using a cloud services provider (Microsoft Azure in this case.
Energy Technology Data Exchange (ETDEWEB)
Saha, Surajit [Department of Chemistry, Bishnupur Ramananda College, Bishnupur, Bankura 722122, West Bengal (India); Ganguly, Jayanta [Department of Chemistry, Brahmankhanda Basapara High School, Basapara, Birbhum 731215, West Bengal (India); Ghosh, Manas, E-mail: pcmg77@rediffmail.com [Department of Chemistry, Physical Chemistry Section, Visva Bharati University, Santiniketan, Birbhum 731 235, West Bengal (India)
2015-07-15
We make a rigorous exploration of the profiles of off-diagonal components of frequency-dependent linear (α{sub xy}, α{sub yx}), first nonlinear (β{sub xyy}, β{sub yxx}), and second nonlinear (γ{sub xxyy}, γ{sub yyxx}) polarizabilities of quantum dots driven by Gaussian white noise. The quantum dot is doped with repulsive Gaussian impurity. Noise has been applied additively and multiplicatively to the system. An external oscillatory electric field has also been applied to the system. Gradual variations of external frequency, dopant location, and noise strength give rise to interesting features of polarizability components. The observations reveal intricate interplay between noise strength and dopant location which designs the polarizability profiles. Moreover, the mode of application of noise also modulates the polarizability components. Interestingly, in case of additive noise the noise strength has no role on polarizabilities whereas multiplicative noise invites greater delicacy in them. The said interplay provides a rather involved framework to attain stable, enhanced, and often maximized output of linear and nonlinear polarizabilities. - Highlights: • Linear and nonlinear polarizabilities of quantum dot are studied. • The polarizability components are off-diagonal and frequency-dependent. • Quantum dot is doped with a repulsive impurity. • Doped system is subject to Gaussian white noise. • Mode of noise application affects polarizabilities.
Statics and Mechanics of Structures
DEFF Research Database (Denmark)
Krenk, Steen; Høgsberg, Jan Becker
The statics and mechanics of structures form a core aspect of civil engineering. This book provides an introduction to the subject, starting from classic hand-calculation types of analysis and gradually advancing to a systematic form suitable for computer implementation. It starts with statically...
Kolesnikov, A L; Budkov, Yu A; Basharova, E A; Kiselev, M G
2017-06-21
The paper presents a theoretical approach for describing the influence of an electric field on the conformation of an electrically neutral dielectric polymer chain dissolved in a dielectric solvent with an admixture of a target compound. Each monomer and each molecule of the target compound carries positive excess polarizability and the solvent is described as a continuous dielectric medium. The model is based on the Flory-type mean-field theory. We demonstrate non-monotonic dependences of the expansion factor and the concentration of the target compound on the strength of the electric field and molecular polarizability. Namely, the target compound concentration in the internal polymer volume as a function of electric field strength has pronounced maxima if the molecules are polarizable. In addition, the expansion factor of the non-polarizable polymer chain can be controlled by the electric field. The dependences of the expansion factor and target compound concentration on the monomer polarizability exhibit minima and intersection points. The intersection points correspond to the equality of dielectric permittivities in the bulk solution and in the internal polymer volume.
Electromagnetic Scattering of Finite and Infinite 3D Lattices in Polarizable Backgrounds
International Nuclear Information System (INIS)
Gallinet, Benjamin; Martin, Olivier J. F.
2009-01-01
A novel method is elaborated for the electromagnetic scattering from periodical arrays of scatterers embedded in a polarizable background. A dyadic periodic Green's function is introduced to calculate the scattered electric field in a lattice of dielectric or metallic objects. The method exhibits strong advantages: discretization and computation of the field are restricted to the volume of the scatterers in the unit cell, open and periodic boundary conditions for the electric field are included in the Green's tensor, and finally both near and far-fields physics are directly revealed, without any additional computational effort. Promising applications include the design of periodic structures such as frequency-selective surfaces, photonic crystals and metamaterials.
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......-srDFT). A short discussion of CAS active spaces is also given. A few sample results using a retinal chromophore surrounded by a protein environment illustrate both the importance of the choice of active space and the importance of dynamical correlation. (C) 2014 Wiley Periodicals, Inc....
Dynamical polarizability of graphene irradiated by circularly polarized ac electric fields
DEFF Research Database (Denmark)
Busl, Maria; Platero, Gloria; Jauho, Antti-Pekka
2012-01-01
We examine the low-energy physics of graphene in the presence of a circularly polarized electric field in the terahertz regime. Specifically, we derive a general expression for the dynamical polarizability of graphene irradiated by an ac electric field. Several approximations are developed...... that 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...
International Nuclear Information System (INIS)
Kharchenko, A.V.
1997-01-01
The anisotropy effect of the electric polarization (stretching) of the deuteron in the Coulomb field, caused by the tensor character of the nuclear force, is investigated. The values of the longitudinal (with the major axis, or the spin of the deuteron, directed along the electric field), and transverse components of the deuteron electric dipole polarizability that correspond to the low-energy n-p data, are predicted to be α parallel =0.669 fm 3 and α perpendicular to =0.555 fm 3 (the potential YYm). The values of the major and minor semi-axes of the deuteron are calculated. (orig.)
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.
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...... by confirming numerically the validity of the routinely invoked neglect of the J matrix contribution as well as motivating future use of the approximation that offers a reduction of the dimensionality of the eigenvalue problem. Preliminary applications to K-edge absorption of liquid water and aqueous acrolein...
Self-consistent nonlinearly polarizable shell-model dynamics for ferroelectric materials
International Nuclear Information System (INIS)
Mkam Tchouobiap, S.E.; Kofane, T.C.; Ngabireng, C.M.
2002-11-01
We investigate the dynamical properties of the polarizable shellmodel with a symmetric double Morse-type electron-ion interaction in one ionic species. A variational calculation based on the Self-Consistent Einstein Model (SCEM) shows that a theoretical ferroelectric (FE) transition temperature can be derive which demonstrates the presence of a first-order phase transition for the potassium selenate (K 2 SeO 4 ) crystal around Tc 91.5 K. Comparison of the model calculation with the experimental critical temperature yields satisfactory agreement. (author)
Domain nucleation in the contact layer at an interface of water and a polarizable substrate
Shevkunov, S. V.
2013-10-01
The growth of a molecular water film on the basic plane of a silver iodide monocrystal is studied through computer simulation. Decomposition into domains with spontaneous polarization is observed in the contact layer of the film at the interface with the substrate. The formation of domains is found to be sharply enhanced on a model substrate with the double polarizability of iodine ions; heteropolarization interactions caused by the formation of domain structures increase the film's coupling with the substrate. It is demonstrated that the vapor pressure needed for molecular film growth is reduced appreciably via heteropolarization interactions.
Energy Technology Data Exchange (ETDEWEB)
Ganguly, Jayanta [Department of Chemistry, Brahmankhanda Basapara High School, Basapara, Birbhum 731215, West Bengal (India); Ghosh, Manas, E-mail: pcmg77@rediffmail.com [Department of Chemistry, Physical Chemistry Section, Visva Bharati University, Santiniketan, Birbhum 731 235, West Bengal (India)
2014-05-07
We investigate the profiles of diagonal components of frequency-dependent first nonlinear (β{sub xxx} and β{sub yyy}) optical response of repulsive impurity doped quantum dots. We have assumed a Gaussian function to represent the dopant impurity potential. This study primarily addresses the role of noise on the polarizability components. We have invoked Gaussian white noise consisting of additive and multiplicative characteristics (in Stratonovich sense). The doped system has been subjected to an oscillating electric field of given intensity, and the frequency-dependent first nonlinear polarizabilities are computed. The noise characteristics are manifested in an interesting way in the nonlinear polarizability components. In case of additive noise, the noise strength remains practically ineffective in influencing the optical responses. The situation completely changes with the replacement of additive noise by its multiplicative analog. The replacement enhances the nonlinear optical response dramatically and also causes their maximization at some typical value of noise strength that depends on oscillation frequency.
Statics of Historic Masonry Constructions
Como, Mario
2013-01-01
Masonry constructions are the great majority of the buildings in Europe’s historic centres and the most important monuments in its architectural heritage. Given the age of much of these constructions, the demand for safety assessments and restoration projects is pressing and constant. This book aims to help fill this demand presenting a comprehensive new statics of masonry constructions. The book, result of thirty years of research and professional experience, gives the fundamentals of statics of the masonry solid, then applied to the study of statics of arches, piers and vaults. Further, combining engineering and architecture and through an interdisciplinary approach, the book investigates the statical behaviour of many historic monuments, as the Pantheon, the Colosseum, the domes of S. Maria del Fiore in Florence and of St. Peter in Rome, the Tower of Pisa, the Gothic Cathedrals and the Masonry Buildings under seismic actions.
Statics and mechanics of structures
Krenk, Steen
2013-01-01
The statics and mechanics of structures form a core aspect of civil engineering. This book provides an introduction to the subject, starting from classic hand-calculation types of analysis and gradually advancing to a systematic form suitable for computer implementation. It starts with statically determinate structures in the form of trusses, beams and frames. Instability is discussed in the form of the column problem - both the ideal column and the imperfect column used in actual column design. The theory of statically indeterminate structures is then introduced, and the force and deformation methods are explained and illustrated. An important aspect of the book’s approach is the systematic development of the theory in a form suitable for computer implementation using finite elements. This development is supported by two small computer programs, MiniTruss and MiniFrame, which permit static analysis of trusses and frames, as well as linearized stability analysis. The book’s final section presents related ...
Classical study of the rovibrational dynamics of a polar diatomic molecule in static electric fields
Energy Technology Data Exchange (ETDEWEB)
Inarrea, Manuel, E-mail: manuel.inarrea@unirioja.e [Area de Fisica, Universidad de la Rioja, E-26006 Logrono (Spain); Salas, J. Pablo [Area de Fisica, Universidad de la Rioja, E-26006 Logrono (Spain); Gonzalez-Ferez, Rosario [Instituto ' Carlos I' de Fisica Teorica y Computacional, Universidad de Granada, E-18071 Granada (Spain); Departamento de Fisica Atomica, Molecular y Nuclear, Universidad de Granada, E-18071 Granada (Spain); Schmelcher, Peter [Theoretische Chemie, Physikalisch-Chemisches Institut, D-69120 Heidelberg (Germany); Physikalisches Institut, Universitaet Heidelberg, D-69120 Heidelberg (Germany)
2010-01-04
We study the classical dynamics of a polar diatomic molecule in the presence of a strong static homogeneous electric field. Our full rovibrational investigation includes the interaction with the field due to the permanent electric dipole moment and the polarizability of the molecule. Using the LiCs molecule as a prototype, we explore the stability of the equilibrium points and their bifurcations as the field strength is increased. The phase space structure and its dependence on the energy and field strength are analyzed in detail. We demonstrate that depending on the field strength and on the energy, the phase space is characterized either by regular features or by small stochastic layers of chaotic motion.
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.
Band gap and polarizability of boro-tellurite glass: Influence of erbium ions
Said Mahraz, Zahra Ashur; Sahar, M. R.; Ghoshal, S. K.
2014-08-01
Understanding the influence of rare earth ions in improving the structural and optical properties of inorganic glasses are the key issues. Er3+-doped zinc boro-tellurite glasses with composition 30B2O3-10ZnO-(60-x) TeO2-xEr2O3 are prepared (x = 0, 0.5, 1, 1.5 and 2 mol%) using melt quenching technique. The physical and optical characterizations are measured by density and UV-Vis-IR absorption spectroscopy. The color of the glass changed from light yellow to deep pink due to the introduction of Er3+ ions. The maximum density is found to be ∼4.73 g cm-3 for 1 mol% of Er3+ doping. The variations in the polarizability (6.7-6.8 cm3) and the molar volume (27.987-28.827 cm3 mol-1) with dopant concentration are ascribed to the formation of non-bridging oxygen. This observation is consistent with the alteration of number of bonds per unit volume. The direct and indirect optical band gaps are increased while the phonon cut-off wavelength and Urbach energy decreased with the increase of erbium content. A high density and wide transparency range in VIS-IR area are achieved. Our results on high refractive index (∼2.416) and polarizability suggest that these glasses are potential for photonics, solid state lasers and communications devices.
Haspel, C.; Adler, G.
2017-04-01
In the current study, the electromagnetic properties of porous aerosol particles are calculated in two ways. In the first, a porous target input file is generated by carving out voids in an otherwise homogeneous particle, and the discrete dipole approximation (DDA) is used to compute the extinction efficiency of the particle assuming that the voids are near vacuum dielectrics and assuming random particle orientation. In the second, an effective medium approximation (EMA) style approach is employed in which an apparent polarizability of the voids is defined based on the well-known solution to the problem in classical electrostatics of a spherical cavity within a dielectric. It is found that for porous particles with smaller overall diameter with respect to the wavelength of incident radiation, describing the voids as near vacuum dielectrics within the DDA sufficiently reproduces measured values of extinction efficiency, whereas for porous particles with moderate to larger overall diameters with respect to the wavelength of the radiation, the apparent polarizability EMA approach better reproduces the measured values of extinction efficiency.
On a relationship between molecular polarizability and partial molar volume in water.
Ratkova, Ekaterina L; Fedorov, Maxim V
2011-12-28
We reveal a universal relationship between molecular polarizability (a single-molecule property) and partial molar volume in water that is an ensemble property characterizing solute-solvent systems. Since both of these quantities are of the key importance to describe solvation behavior of dissolved molecular species in aqueous solutions, the obtained relationship should have a high impact in chemistry, pharmaceutical, and life sciences as well as in environments. We demonstrated that the obtained relationship between the partial molar volume in water and the molecular polarizability has in general a non-homogeneous character. We performed a detailed analysis of this relationship on a set of ~200 organic molecules from various chemical classes and revealed its fine well-organized structure. We found that this structure strongly depends on the chemical nature of the solutes and can be rationalized in terms of specific solute-solvent interactions. Efficiency and universality of the proposed approach was demonstrated on an external test set containing several dozens of polyfunctional and druglike molecules.
Přibyl, Michal; Slouka, Zdeněk
2015-11-01
Recent progress in material chemistry and surface engineering has led to emergence of new electrode materials with unique physical and electrochemical properties. Here, we introduce a physical model describing charging of ideal polarizable electrode-electrolyte interface where the electrode is characterized by a limited capacity to store charge. The analytical model treats the electrode and electrolyte phases as independent nonlinear capacitors that are eventually coupled through the condition of equality of the total stored electrical charge opposite in sign. Gouy-Chapman and condensed layer theories applied to a general 1:n valent electrolyte are used to predict dependencies of differential capacitance of the electrolyte phase and surface concentration of the electrical charge on the applied potential. The model of the nonlinear capacitor for the electrode phase is described by a theory of electron donors and acceptors present in conductive solids as a result of thermal fluctuations. Both the differential capacitance and the surface concentration of the electrical charge in the electrode are evaluated as functions of the applied potential and related to the capacity of the electrode phase to accumulate charge and its ability to form electron donors and acceptors. The knowledge of capacitive properties of both phases allows to predict electrochemical characteristics of ideal polarizable interfaces, e.g., current responses in linear sweep voltammetry. The coupled model also shows significant potential drops in the electrode comparable to those in the electrolyte phase for materials with low charge carrier concentrations.
Ohtori, Norikazu; Salanne, Mathieu; Madden, Paul A
2009-03-14
Expressions for the energy current of a system of charged, polarizable ions in periodic boundary conditions are developed in order to allow the thermal conductivity in such a system to be calculated by computer simulation using the Green-Kubo method. Dipole polarizable potentials for LiCl, NaCl, and KCl are obtained on a first-principles basis by "force matching" to the results of ab initio calculations on suitable condensed-phase ionic configurations. Simulation results for the thermal conductivity, and also other transport coefficients, for the melts are compared with experimental data and with results obtained with other interaction potentials. The agreement with experiment is almost quantitative, especially for NaCl and KCl, indicating that these methodologies, perhaps with more sophisticated forms for the potential, can be used to predict thermal conductivities for melts for which experimental determination is very difficult. It is demonstrated that the polarization effects have an important effect on the energy current and are crucial to a predictive scheme for the thermal conductivity.
Static and Dynamic Traversable Wormholes
Adamiak, Jaroslaw P.
2008-09-01
The aim of this work is to discuss the effects found in static and dynamic wormholes that occur as a solution of Einstein equations in general relativity. The ground is prepared by presentation of faster than light effects, then the focus is narrowed to Morris-Thorne framework for a static spherically symmetric wormhole. Two types of dynamic worm-holes, evolving and rotating, are considered.
Static Decoupling in fault detection
DEFF Research Database (Denmark)
Niemann, Hans Henrik
1998-01-01
An algebraic approach is given for a design of a static residual weighting factor in connection with fault detection. A complete parameterization is given of the weighting factor which will minimize a given performance index......An algebraic approach is given for a design of a static residual weighting factor in connection with fault detection. A complete parameterization is given of the weighting factor which will minimize a given performance index...
A model with charges and polarizability for CS2 in an ionic liquid
Indian Academy of Sciences (India)
RUTH M LYNDEN-BELL
Abstract. The environment of a solute molecule in an ionic liquid is likely to have large fluctuating electro- static fields, and so the electrostatic properties of such a solute including its charge distribution and its polar- izability may make a difference to both its static and dynamic properties. We have developed a new model for.
International Nuclear Information System (INIS)
Tkach, M.V.
2002-01-01
The integral-functional representation of mass operator of spinless quasiparticles interacting with polarizational phonons at T = 0 K is obtained for the first time. This representation is equivalent to the infinite branched integral fraction. It does not depend on the binding force and effectively takes into account the many phonon processes
Wansbeek, L. W.; Sahoo, B. K.; Timmermans, R. G. E.; Das, B. P.; Mukherjee, D.
We report on a technique to determine the van der Waals coefficients of lithium (Li) atoms based on relativistic coupled-cluster theory. These quantities are determined using the imaginary parts of the scalar dipole and quadrupole polarizabilities, which are evaluated using an approach that we have
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.
Statics of historic masonry constructions
Como, Mario
2017-01-01
Masonry constructions are the great majority of the buildings in Europe’s historic centres and the most important monuments of its architectural heritage. Given the age of these constructions, the demand for safety assessments and restoration projects is pressing and constant; still within the broad studies in the subject it is not yet recognised, in particular within the seismic area, a unitary approach to deal with Masonry structures. This successful book contributes to clarify the issues with a rigorous approach offering a comprehensive new Statics of Masonry Constructions. This third edition has been driven by some recent developments of the research in the field, and it gives the fundamentals of Statics with an original and rigorous mathematical formulation, further in-depth inquired in this new version. With many refinements and improvements, the book investigates the static behaviour of many historic monuments, such as the Gothic Cathedrals, the Mycenaean Tholoi, the Pantheon, the Colosseum, the dome...
Nuclear dipole polarizability from mean-field modeling constrained by chiral effective field theory
Zhang, Zhen; Lim, Yeunhwan; Holt, Jeremy W.; Ko, Che Ming
2018-02-01
We construct a new Skyrme interaction Skχm* by fitting the equation of state and nucleon effective masses in asymmetric nuclear matter from chiral two- and three-body forces as well as the binding energies of finite nuclei. Employing this interaction to study the electric dipole polarizabilities of 48Ca, 68Ni, 120Sn, and 208Pb in the random-phase approximation, we find that the theoretical predictions are in good agreement with experimentally measured values without additional fine tuning of the Skyrme interaction, thus confirming the usefulness of the new Skyrme interaction in studying the properties of nuclei. We further use this interaction to study the neutron skin thicknesses of 48Ca and 208Pb, and they are found to be consistent with the experimental data.
New predictions for generalized spin polarizabilities from heavy baryon chiral perturbation theory
International Nuclear Information System (INIS)
Chung-Wen Kao; Barbara Pasquini; Marc Vanderhaeghen
2004-01-01
We extract the next-to-next-to-leading order results for spin-flip generalized polarizabilities (GPs) of the nucleon from the spin-dependent amplitudes for virtual Compton scattering (VCS) at Ο(p 4 ) in heavy baryon chiral perturbation theory. At this order, no unknown low energy constants enter the theory, allowing us to make absolute predictions for all spin-flip GPs. Furthermore, by using constraint equations between the GPs due to nucleon crossing combined with charge conjugation symmetry of the VCS amplitudes, we get a next-to-next-to-next-to-leading order prediction for one of the GPs. We provide estimates for forthcoming double polarization experiments which allow to access these spin-flip GPs of the nucleon
Geada, Isidro Lorenzo; Ramezani-Dakhel, Hadi; Jamil, Tariq; Sulpizi, Marialore; Heinz, Hendrik
2018-02-19
Metallic nanostructures have become popular for applications in therapeutics, catalysts, imaging, and gene delivery. Molecular dynamics simulations are gaining influence to predict nanostructure assembly and performance; however, instantaneous polarization effects due to induced charges in the free electron gas are not routinely included. Here we present a simple, compatible, and accurate polarizable potential for gold that consists of a Lennard-Jones potential and a harmonically coupled core-shell charge pair for every metal atom. The model reproduces the classical image potential of adsorbed ions as well as surface, bulk, and aqueous interfacial properties in excellent agreement with experiment. Induced charges affect the adsorption of ions onto gold surfaces in the gas phase at a strength similar to chemical bonds while ions and charged peptides in solution are influenced at a strength similar to intermolecular bonds. The proposed model can be applied to complex gold interfaces, electrode processes, and extended to other metals.
A Polarizable and Transferable PHAST CO 2 Potential for Materials Simulation
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.
The Electromagnetic Zero-Point Field and the Flat Polarizable Vacuum Representation
Desiato, J T
2003-01-01
There are several interpretations of the Polarizable Vacuum (PV). One is the variable speed of light (VSL) approach, that has been shown to be isomorphic to General Relativity (GR) within experimental limits. However, another interpretation is representative of flat geometry, in which intervals of time and distance are measured in local inertial reference frames where the speed of light remains constant. The Flat PV approach leads to variable impedance transformations, governed by the spectral energy content of the Quantum Vacuum’s Electromagnetic (EM) Zero-Point Field (ZPF). The EM ZPF consists of photons. An unlimited number of photons may occupy the same quantum state at an arbitrary set of coordinates. Therefore, the spectral energy of the ZPF may be varied smoothly, represented by a superposition of EM waves with a large number of photons per cubic wavelength. Utilizing the Flat PV representation, a family of frequency dependent solutions of Poisson’s equation are derived, that may be applied as tool...
Statics and Mechanics of Structures
DEFF Research Database (Denmark)
Krenk, Steen; Høgsberg, Jan Becker
The statics and mechanics of structures form a core aspect of civil engineering. This book provides an introduction to the subject, starting from classic hand-calculation types of analysis and gradually advancing to a systematic form suitable for computer implementation. It starts with statically...... of trusses and frames, as well as linearized stability analysis. The book’s final section presents related strength of materials subjects in greater detail; these include stress and strain, failure criteria, and normal and shear stresses in general beam flexure and in beam torsion....
Meshless Solution of the Problem on the Static Behavior of Thin and Thick Laminated Composite Beams
Xiang, S.; Kang, G. W.
2018-03-01
For the first time, the static behavior of laminated composite beams is analyzed using the meshless collocation method based on a thin-plate-spline radial basis function. In the approximation of a partial differential equation by using a radial basis function, the shape parameter has an important role in ensuring the numerical accuracy. The choice of a shape parameter in the thin plate spline radial basis function is easier than in other radial basis functions. The governing differential equations are derived based on Reddy's third-order shear deformation theory. Numerical results are obtained for symmetric cross-ply laminated composite beams with simple-simple and cantilever boundary conditions under a uniform load. The results found are compared with available published ones and demonstrate the accuracy of the present method.
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.
Virtual Compton Scattering at MAMI and measurement of the proton generalized polarizabilities
International Nuclear Information System (INIS)
Roche, Julie
1998-01-01
We have measured the absolute unpolarized cross sections for photon electro-production of the proton with the Three-Spectrometer-Setup at MAMI at a momentum transfer q=600 MeV (or squared quadra-momentum of the virtual photon 0.33 GeV square) and a virtual photon polarization 0.62. The momentum for the outgoing real photon q' ranged from 33 to 111 MeV. We extracted two combinations of the generalized polarizabilities (GPs) of the proton. The reaction of interest is Virtual Compton Scattering off the proton. We can access to a measurement of the rigidity of the internal structure of the nucleon. Below pion production threshold but arbitrary squared quadra-momentum of the virtual photon, measured observables are the GPs. They generalize the concept of electric and magnetic polarizabilities already defined in Real Compton Scattering. Experimentally, the scattered electron was detected in coincidence with the recoiling proton in two high-resolution spectrometers. The photon emission process was selected by a cut on the missing mass squared distribution around zero. This PhD work describes the analysis work from raw data to absolute and precise cross sections (within a 3 pc statistical and 4 pc systematic accuracies). Our experiment at Mainz demonstrates that it is possible to measure two structure functions related to the GPs; extracted values are presented. These observables are compared with theoretical predictions and are very efficient to disentangle models of the non-perturbative structure of the nucleon. (author) [fr
Static Analysis for Dynamic XML
DEFF Research Database (Denmark)
Christensen, Aske Simon; Møller, Anders; Schwartzbach, Michael Ignatieff
2002-01-01
We describe the summary graph lattice for dataflow analysis of programs that dynamically construct XML documents. Summary graphs have successfully been used to provide static guarantees in the JWIG language for programming interactive Web services. In particular, the JWIG compiler is able to check...
Some Static Properties of Slinky
Eskandari-asl, Amir
2018-01-01
In this paper we use a simple discrete model for Slinky to explore some of its static properties. We derive some relations for vertically and U-shaped suspended Slinkies, based on which, some demonstrations are proposed that can be simply done in freshmen physics classes.
Static Analysis of Dynamic Languages
DEFF Research Database (Denmark)
Madsen, Magnus
with static type systems, such as Java and C# , but the same features are rarely available for dynamic languages such as JavaScript. The aim of this thesis is to investigate techniques for improving the tool- support for dynamic programming languages without imposing any artificial restrictions...
Static Verification for Code Contracts
Fähndrich, Manuel
The Code Contracts project [3] at Microsoft Research enables programmers on the .NET platform to author specifications in existing languages such as C# and VisualBasic. To take advantage of these specifications, we provide tools for documentation generation, runtime contract checking, and static contract verification.
Static Analysis for Systems Biology
DEFF Research Database (Denmark)
Nielson, Flemming; Nielson, Hanne Riis; Rosa, D. Schuch da
2004-01-01
This paper shows how static analysis techniques can help understanding biological systems. Based on a simple example we illustrate the outcome of performing three different analyses extracting information of increasing precision. We conclude by reporting on the potential impact and exploitation o...... of these techniques in systems biology....
Static Correctness of Hierarchical Procedures
DEFF Research Database (Denmark)
Schwartzbach, Michael Ignatieff
1990-01-01
A system of hierarchical, fully recursive types in a truly imperative language allows program fragments written for small types to be reused for all larger types. To exploit this property to enable type-safe hierarchical procedures, it is necessary to impose a static requirement on procedure calls...
Linker, Gerrit-Jan; van Duijnen, Piet Th; van Loosdrecht, Paul H M; Broer, Ria
2012-07-05
The geometry of ethylenedioxy-tetrathiafulvalene, EDO-TTF, plays an important role in the metal-insulator transition in the charge transfer salt (EDO-TTF)(2)PF(6). The planar and off-planar geometrical conformations of the EDO-TTF molecules are explained using an extended Debye polarizability model for the bond angle. The geometrical structure of EDO-TTF is dictated by its four sulfur bond angles and these are, in turn, determined by the polarizability of the sulfur atoms. With Hartree-Fock and second-order Møller-Plesset perturbation theory calculations on EDO-TTF, TTF, H(2)S, and their oxygen and selenium substituted counterparts we confirm this hypothesis. The Debye polarizability model for bond angles relates directly the optimum bond angle with the polarizability of the center atom. Considering the (EDO-TTF)(2)PF(6) material in this light proves to be very fruitful.
Statics of historic masonry constructions
Como, Mario
2016-01-01
This successful book, which is now appearing in its second edition, presents a comprehensive new Statics of Masonry Constructions. Masonry constructions are the great majority of the buildings in Europe’s historic centres and the most important monuments in its architectural heritage. Given the age of these constructions, the demand for safety assessments and restoration projects is pressing and constant. The book you hold in hands contributes to fill this demand. The second edition integrates the original text of the first edition with new developments, widening and revisions, due to recent research studies achievements. The result is a book that gives a complete picture of the behaviour of the Masonry Constructions. First of all, it gives the fundamentals of its Statics, based on the no-tension assumption, and then it develops the Limit Analysis for the Masonry Constructions. In this framework, through an interdisciplinary approach combining Engineering and Architecture, the book also investigates the sta...
Water cooled static pressure probe
Lagen, Nicholas T. (Inventor); Eves, John W. (Inventor); Reece, Garland D. (Inventor); Geissinger, Steve L. (Inventor)
1991-01-01
An improved static pressure probe containing a water cooling mechanism is disclosed. This probe has a hollow interior containing a central coolant tube and multiple individual pressure measurement tubes connected to holes placed on the exterior. Coolant from the central tube symmetrically immerses the interior of the probe, allowing it to sustain high temperature (in the region of 2500 F) supersonic jet flow indefinitely, while still recording accurate pressure data. The coolant exits the probe body by way of a reservoir attached to the aft of the probe. The pressure measurement tubes are joined to a single, larger manifold in the reservoir. This manifold is attached to a pressure transducer that records the average static pressure.
Size scaling of static friction.
Braun, O M; Manini, Nicola; Tosatti, Erio
2013-02-22
Sliding friction across a thin soft lubricant film typically occurs by stick slip, the lubricant fully solidifying at stick, yielding and flowing at slip. The static friction force per unit area preceding slip is known from molecular dynamics (MD) simulations to decrease with increasing contact area. That makes the large-size fate of stick slip unclear and unknown; its possible vanishing is important as it would herald smooth sliding with a dramatic drop of kinetic friction at large size. Here we formulate a scaling law of the static friction force, which for a soft lubricant is predicted to decrease as f(m)+Δf/A(γ) for increasing contact area A, with γ>0. Our main finding is that the value of f(m), controlling the survival of stick slip at large size, can be evaluated by simulations of comparably small size. MD simulations of soft lubricant sliding are presented, which verify this theory.
Static Analysis of Mobile Programs
2017-02-01
and not allowed, to do. The second issue was that a fully static analysis was never a realistic possibility, because Java , the programming langauge...not justified by the test data). This idea came to define the project: use dynamic analyiss to guess the correct properties a program points of interest...scale to large programs it had to handle essentially all of the features of Java and could also be used as a general-purpose analysis engine. The
Static and Dynamic Membrane Structures
Directory of Open Access Journals (Sweden)
Sergiu Ivanov
2012-10-01
Full Text Available While originally P systems were defined to contain multiset rewriting rules, it turned out that considering different types of rules may produce important results, such as increasing the computational power of the rules. This paper focuses on factoring out the concept of a membrane structure out of various P system models with the goal of providing useful formalisations. Both static and dynamic membrane structures are considered.
Gong, Wenbin; Zhang, Wei; Wang, Chengbin; Yao, Yagang; Lu, Weibang
2017-11-01
The interlayer sliding behaviors of hexagonal boron nitride (h -BN) were investigated via a density functional theory approach with dispersion interaction included. It was found that the self-consistent screening effect (SCS) and the polarizability contractions had significant influences on London dispersion forces, which are responsible for not only the stacking modes but also for the sliding behaviors of h -BN. In consideration of the ionic characteristics of h -BN, surprisingly, the calculated dispersion force was found to dominate the electrostatic interaction along a minimum-energy sliding pathway and make a pronounced contribution (˜35 %) to the barrier during the constrained sliding. This study demonstrates that the SCS and polarizability contractions play important roles in the sliding behaviors of h -BN and that the long-range dispersion interaction should be carefully treated, even in systems with ionic characteristics.
Ayma, D; Lichanot, A
1998-01-01
Compton profiles, polarizabilities and related functions of diamond and cubic boron nitride have been investigated within the Hartree-Fock approximation and the density functional theory, calculated within the local density approximation and generalized gradient approximation, but without any explicit correlation correction for the Compton profiles. The correlation part already included in the standard uncorrected density functional theory is deduced from the comparison of the two types of calculation. The Compton profile and reciprocal-form-factor anisotropies, polarizability, dielectric constant and energy loss function of the two compounds are compared at the same level of accuracy. These properties are very close in spite of the rather different chemical bonds due to the charge transfer occurring in cubic boron nitride and gaps. (author)
International Nuclear Information System (INIS)
Dorenbos, P.; Andriessen, J.; Eijk, C.W.E. van
2003-01-01
Data collected on the centroid shift of the 5d-configuration of Ce 3+ in oxide and fluoride compounds were recently analyzed with a model involving the correlated motion between 5d-electron and ligand electrons. The correlation effects are proportional to the polarizability of the anion ligands and it leads, like covalency, to lowering of the 5d-orbital energies. By means of ab initio Hartree-Fock-LCAO calculations including configuration interaction the contribution from covalency and correlated motion to the centroid shift are determined separately for Ce 3+ in various compounds. It will be shown that in fluoride compounds, covalency provides an insignificant contribution. In oxides, polarizability appears to be of comparable importance as covalency
Homotheties of cylindrically symmetric static spacetimes
International Nuclear Information System (INIS)
Qadir, A.; Ziad, M.; Sharif, M.
1998-08-01
In this note we consider the homotheties of cylindrically symmetric static spacetimes. We find that we can provide a complete list of all metrics that admit non-trivial homothetic motions and are cylindrically symmetric static. (author)
Three Inexpensive Static-Electricity Demonstrations.
Gore, Gordon R.; Gregg, William R.
1992-01-01
Describes demonstrations to (1) construct an inexpensive static electricity detector; (2) obtain an abundant supply of either negative or positive charge using household items; and (3) create static electricity using a Tesla coil or Van de Graaff generator. (MDH)
Matsumoto, Mitsuhiro; Koibuchi, Sae; Hayashi, Naoki
2007-04-15
Imogolite synthesized from sodium orthosilicate and aluminum trichloride was fractionated into four fractions by centrifuging at 12,000 x g (1h). The supernatant, which did not deposit by three times centrifugations, was used for all measurements. The signal of birefringence under a reversing electric pulse showed that the permanent dipole moment is negligibly small at low fields. The electric birefringence under a rectangular electric pulse is positive. The saturated value is proportional to the concentration of imogolite in the range of 0-0.1mg/ml and decreases rapidly with an increase of added salt concentration for NaCl and AgNO(3). It slightly depends on the pH of solution and is biggest in pure water. Then we have determined the anisotropy of electric polarizability (Deltaalpha) for imogolite in pure water at 0.05 mg/ml. Deltaalpha we obtained from the method decreases rapidly at low fields and slowly at high fields as shown in references [M. Matsumoto, Colloids Surf. A 148 (1999) 75, M. Matsumoto, Biophys. Chem. 58 (1996) 173]. It is approximately shown by the following expression, Deltaalpha=Deltaalpha(infinity)+(Deltaalpha(0)-Deltaalpha(infinity))/(1+KE), (Deltaalpha(0):Deltaalpha at E=0, Deltaalpha(infinity):Deltaalpha at E=infinity). Using this relation we can draw the curve of electric birefringence as a function of electric field and compare it with experimental values. The results, when Deltaalpha(0)=1.17x10(-28)Fm(2), Deltaalpha(infinity)=0.005x10(-28)Fm(2) and K=0.00031 m/V, are in good agreement with each other. In order to explain the reason why the anisotropy of electric polarizability rapidly decreases with an increase of electric field we propose that the difference of electrophoretic mobility between parts of colloidal particle causes the orientation of a rod like particle. The theoretical electric birefringence as a function of electric field we obtained is considerably in good agreement with the experimental values.
2016-07-18
energy can lead to the formation of polarizations at the surface region. Polarizability of this particular type of NPs, as a function of the size...Soumekh, M. Synthetic Aperture Radar Signal Processing with MATLAB Algorithms ; John Wiley & Sons: New York, 1999. (16) Kong, J. A. Electromagnetic Wave...FeOx NP core, was effectively released at the light-off stage to induce the intramolecular polarization of C60-DPAF adducts. Resulting charged
Global asymptotic properties of third order difference equations
Czech Academy of Sciences Publication Activity Database
Došlá, Zuzana; Kobza, A.
2004-01-01
Roč. 48, č. 1 (2004), s. 191-200 ISSN 0898-1221 Institutional research plan: CEZ:AV0Z1019905 Keywords : nonlinear difference equation * nonoscilatory solution * generalized zeros Subject RIV: BA - General Mathematics Impact factor: 0.431, year: 2004
Anisotropy of Third-order Structure Functions in MHD Turbulence
Czech Academy of Sciences Publication Activity Database
Verdini, A.; Grappin, R.; Hellinger, Petr; Landi, S.; Mueller, W.Ch.
2015-01-01
Roč. 804, č. 2 (2015), 119/1-119/13 ISSN 0004-637X R&D Projects: GA ČR GAP209/12/2023 Institutional support: RVO:67985815 Keywords : magnetohydrodynamics * solar wind * turbulence Subject RIV: BN - Astronomy, Celestial Mechanics, Astrophysics Impact factor: 5.909, year: 2015
Expanded porphyrins as third order non-linear optical materials ...
Indian Academy of Sciences (India)
WINTEC
an intense laser light leads to changes in polarization which can be represented as. P = χ (1).E + χ (2).EE + χ (3).EEE + ⋅⋅⋅ ... /λ, w0 is the minimum spot size at the focal point. The β values are obtained by .... heterocyclic ring containing macrocycle generally exhibit a 'figure-eight' conformation owing to twist at the meso ...
A third-order nonlocal problem with nonlocal conditions
Directory of Open Access Journals (Sweden)
Lazhar Bougoffa
2004-01-01
Full Text Available We study an equation with dominated lower-order terms and nonlocal conditions. Using the Riesz representation theorem and the Schauder fixed-point theorem, we prove the existence and uniqueness of a generalized solution.
Computational studies of third-order nonlinear optical properties of ...
Indian Academy of Sciences (India)
Anuj Kumar
2017-06-20
Jun 20, 2017 ... S8 atoms, while the highest negative charge is located over N19 atoms of the pyridine ring. The atoms having the highest positive and negative charges suggest the reactive sites of the molecule [20]. 4. Conclusion. A theoretical investigations on nonlinear optical behaviour, electronic and optical properties ...
Expanded porphyrins as third order non-linear optical materials ...
Indian Academy of Sciences (India)
WINTEC
function correlations ... An understanding of the structure–function corre- lations of these expanded porphyrins is an important first step for ... where χ (2) and χ (3) are the quadratic χ (2) (first- order) and χ (3) cubic (second-order) susceptibilities.
Synthesis, characterization and third-order nonlinear optical ...
Indian Academy of Sciences (India)
2016-09-20
Sep 20, 2016 ... itatively similar to that observed for the uncoated PDA nanovesicles but bears no resemblance to that observed in silver nanoparticles. The presence of silver nanoparticles increases the γ values of the coated nanovesicles slightly as compared to that of the uncoated nanovesicles, suggesting a definite but ...
Synthesis, characterization and third-order nonlinear optical ...
Indian Academy of Sciences (India)
On the other hand, our investigation reveals that the spectral dispersion characteristic of γ for silver nanoparticles-coated PDA nanovesicles is qualitatively similar to that observed for the uncoated PDA nanovesicles but bears no resemblance to that observed in silver nanoparticles. The presence of silver nanoparticles ...
Computational studies of third-order nonlinear optical properties of ...
Indian Academy of Sciences (India)
2017-06-20
Jun 20, 2017 ... We have reported a theoretical investigation on nonlinear optical behaviour, electronic and optical properties and other molecular properties of the organic nonlinear optical crystal 2-aminopyridinium ptoluenesulphonate(APPTS). The computation has been done using density functional theory (DFT) ...
Synthesis, characterization and third-order nonlinear optical ...
Indian Academy of Sciences (India)
2016-09-20
Sep 20, 2016 ... 20 min in an ultrasonic bath and then exposed to UV radiation for 15 min. Upon UV radiation, monomer nanoassemblies got polymerized to yield a deep blue solution containing PDA nanocrystals. The two PDA nanostructures were characterized by. UV–Vis absorption spectroscopy, transmission electron.
Synthesis, characterization and third-order nonlinear optical ...
Indian Academy of Sciences (India)
Department of Physics, Indian Institute of Technology Bombay, Powai, Mumbai 400 076, India; Present address: Department of Physics, Birla Institute of Technology, Mesra, Patna Campus, Near B V College, Patna 800 014, India; Department of Chemistry, Indian Institute of Technology Bombay, Powai, Mumbai 400 076, ...
General existence results for nonconvex third order differential inclusions
Directory of Open Access Journals (Sweden)
Messaoud Bounkhel
2010-04-01
where $F:[0,T]\\times \\mathbb{H}\\times \\mathbb{H} \\times \\mathbb{H}\\rightarrow \\mathbb{H}$ is a continuous set-valued mapping, $G:\\mathbb{H}\\times \\mathbb{H} \\times \\mathbb{H}\\rightarrow \\mathbb{H}$ is an upper semi-continuous set-valued mapping with $G(x,y,z\\subset \\partial^C g(z$ where $g: \\mathbb{H}\\rightarrow \\mathbb{R}$ is a uniformly regular function over $S$ and locally Lipschitz and $S$ is a ball compact subset of a separable Hilbert space $\\mathbb{H}$.
A new third order rotatable design in five dimensions through ...
African Journals Online (AJOL)
Response surface methodology (RSM) is a collection of statistical and mathematical techniques useful for developing, improving and optimising processes. To cut on costs, an experimenter has to make a choice of the experimental design prior to experimentation. The most extensive applications of RSM are in the particular ...
Materials for Second and Third Order Nonlinear Optical Applications
1994-06-14
Ground-State Polarization and Bond Length Alternation." J. Am . Chem. Soc., 116, 2619 (1994). 5. Perry, J.W.; Mansour, K.; Marder, S.R.; Alvarez, Jr...SCIENTIFIC RESEARCH (AFSC) NiOTICE OF TRASMITTAL TO OTIC This tU!0,.) ruLort has been reviewed and • prove• .... • ¢ release IAR AFR 190-12 ,Aan rgr.a-eSTINFO Program Manager
Oscillation of third-order functional differential equations
Directory of Open Access Journals (Sweden)
Blanka Baculikova
2010-08-01
Applying suitable comparison theorems we present new criteria for oscillation or certain asymptotic behavior of nonoscillatory solutions of (\\ref{E0}. Obtained results essentially improve and complement earlier ones. Various examples are considered to illustrate the main results.