Flexible bent rod model with a saturating induced dipole moment to study the electric linear dichroism of DNA fragments

Directory of Open Access Journals (Sweden)

Jorge A. Bertolotto

2016-06-01

Full Text Available In the present work we make a theoretical study of the steady state electric linear dichroism of DNA fragments in aqueous solution. The here developed theoretical approach considers a flexible bent rod model with a saturating induced dipole moment. The electric polarizability tensor of bent DNA fragments is calculated considering a phenomenological model which theoretical and experimental backgroung is presented here. The model has into account the electric polarizability longitudinal and transversal to the macroion. Molecular flexibility is described using an elastic potential. We consider DNA fragments originally bent with bending fluctuations around an average bending angle. The induced dipole moment is supposed constant once the electric field strength grows up at critical value. To calculate the reduced electric linear dichroism we determine the optical factor considering the basis of the bent DNA perpendicular to the molecular axis. The orientational distribution function has into account the anisotropic electric properties and the molecule flexibility. We applied the present theoretical background to fit electric dichroism experimental data of DNA fragments reported in the bibliography in a wide range of molecular weight and electric field. From these fits, values of DNA physical properties are estimated. We compare and discuss the results here obtained with the theoretical and experimental data presented by other authors. The original contributions of this work are: the inclusion of the transversal electric polarizability saturating with the electric field, the description of the electric properties with an electric polarizability tensor dependant on the bending angle and the use of an arc model originally bent.

Flexible bent rod model with a saturating induced dipole moment to study the electric linear dichroism of DNA fragments

Science.gov (United States)

Bertolotto, Jorge A.; Umazano, Juan P.

2016-06-01

In the present work we make a theoretical study of the steady state electric linear dichroism of DNA fragments in aqueous solution. The here developed theoretical approach considers a flexible bent rod model with a saturating induced dipole moment. The electric polarizability tensor of bent DNA fragments is calculated considering a phenomenological model which theoretical and experimental backgroung is presented here. The model has into account the electric polarizability longitudinal and transversal to the macroion. Molecular flexibility is described using an elastic potential. We consider DNA fragments originally bent with bending fluctuations around an average bending angle. The induced dipole moment is supposed constant once the electric field strength grows up at critical value. To calculate the reduced electric linear dichroism we determine the optical factor considering the basis of the bent DNA perpendicular to the molecular axis. The orientational distribution function has into account the anisotropic electric properties and the molecule flexibility. We applied the present theoretical background to fit electric dichroism experimental data of DNA fragments reported in the bibliography in a wide range of molecular weight and electric field. From these fits, values of DNA physical properties are estimated. We compare and discuss the results here obtained with the theoretical and experimental data presented by other authors. The original contributions of this work are: the inclusion of the transversal electric polarizability saturating with the electric field, the description of the electric properties with an electric polarizability tensor dependant on the bending angle and the use of an arc model originally bent.

Experimental study of linear magnetic dichroism in photoionization satellite transitions of atomic rubidium

International Nuclear Information System (INIS)

Jaenkaelae, K.; Alagia, M.; Feyer, V.; Richter, R.; Prince, K. C.

2011-01-01

Laser orientation in the initial state has been used to study the properties of satellite transitions in inner-shell photoionization of rubidium atoms. The linear magnetic dichroism in the angular distribution (LMDAD) has been utilized to probe the continuum waves of orbital angular momentum conserving monopole, and angular momentum changing conjugate satellites, accompanying the 4p ionization of atomic Rb. We show experimentally that LMDAD of both types of satellite transitions is nonzero and that LMDAD of monopole satellites, measured as a function of photon energy, mimics the LMDAD of direct photoionization, whereas the LMDAD of conjugate transitions deviates drastically from that trend. The results indicate that conjugate transitions cannot be described theoretically without explicit inclusion of electron-electron interaction. The present data can thus be used as a very precise test of current models for photoionization.

Second-harmonic generation circular dichroism spectroscopy from tripod-like chiral molecular films

International Nuclear Information System (INIS)

Wang Xiao-Ou; Chen Li-An; Chen Li-Xue; Sun Xiu-Dong; Li Jun-Qing; Li Chun-Fei

2010-01-01

The second-harmonic generation (SHG) circular dichroism in the light of reflection from chiral films of tripod-like chiral molecules is investigated. The expressions of the second-harmonic generation circular dichroism are derived from our presented three-coupled-oscillator model for the tripod-like chiral molecules. Spectral dependence of the circular dichroism of SHG from film surface composed of tripod-like chiral molecules is simulated numerically and analysed. Influence of chiral parameters on the second-harmonic generation circular dichroism spectrum in chiral films is studied. The result shows that the second-harmonic generation circular dichroism is a sensitive method of detecting chirality compared with the ordinary circular dichroism in linear optics. All of our work indicates that the classical molecular models are very effective to explain the second-harmonic generation circular dichroism of chiral molecular system. The classical molecular model theory can give us a clear physical picture and brings us very instructive information about the link between the molecular configuration and the nonlinear processes

Theory of Kerr and Faraday rotations and linear dichroism in Topological Weyl Semimetals.

Science.gov (United States)

Kargarian, Mehdi; Randeria, Mohit; Trivedi, Nandini

2015-08-03

We consider the electromagnetic response of a topological Weyl semimetal (TWS) with a pair of Weyl nodes in the bulk and corresponding Fermi arcs in the surface Brillouin zone. We compute the frequency-dependent complex conductivities σαβ(ω) and also take into account the modification of Maxwell equations by the topological θ-term to obtain the Kerr and Faraday rotations in a variety of geometries. For TWS films thinner than the wavelength, the Kerr and Faraday rotations, determined by the separation between Weyl nodes, are significantly larger than in topological insulators. In thicker films, the Kerr and Faraday angles can be enhanced by choice of film thickness and substrate refractive index. We show that, for radiation incident on a surface with Fermi arcs, there is no Kerr or Faraday rotation but the electric field develops a longitudinal component inside the TWS, and there is linear dichroism signal. Our results have implications for probing the TWS phase in various experimental systems.

Magnetic x-ray dichroism in ultrathin epitaxial films

Energy Technology Data Exchange (ETDEWEB)

Tobin, J.G.; Goodman, K.W. [Lawrence Berkeley National Lab., CA (United States); Cummins, T.R. [Univ. of Missouri, Rolla, MO (United States)] [and others

1997-04-01

The authors have used Magnetic X-ray Linear Dichroism (MXLD) and Magnetic X-ray Circular Dichroism (MXCD) to study the magnetic properties of epitaxial overlayers in an elementally specific fashion. Both MXLD and MXCD Photoelectron Spectroscopy were performed in a high resolution mode at the Spectromicroscopy Facility of the ALS. Circular Polarization was obtained via the utilization of a novel phase retarder (soft x-ray quarter wave plate) based upon transmission through a multilayer film. The samples were low temperature Fe overlayers, magnetic alloy films of NiFe and CoNi, and Gd grown on Y. The authors results include a direct comparison of high resolution angle resolved Photoelectron Spectroscopy performed in MXLD and MXCD modes as well as structural studies with photoelectron diffraction.

Magnetic x-ray dichroism in ultrathin epitaxial films

International Nuclear Information System (INIS)

Tobin, J.G.; Goodman, K.W.; Cummins, T.R.

1997-01-01

The authors have used Magnetic X-ray Linear Dichroism (MXLD) and Magnetic X-ray Circular Dichroism (MXCD) to study the magnetic properties of epitaxial overlayers in an elementally specific fashion. Both MXLD and MXCD Photoelectron Spectroscopy were performed in a high resolution mode at the Spectromicroscopy Facility of the ALS. Circular Polarization was obtained via the utilization of a novel phase retarder (soft x-ray quarter wave plate) based upon transmission through a multilayer film. The samples were low temperature Fe overlayers, magnetic alloy films of NiFe and CoNi, and Gd grown on Y. The authors results include a direct comparison of high resolution angle resolved Photoelectron Spectroscopy performed in MXLD and MXCD modes as well as structural studies with photoelectron diffraction

Photoexcitation circular dichroism in chiral molecules

Science.gov (United States)

Beaulieu, S.; Comby, A.; Descamps, D.; Fabre, B.; Garcia, G. A.; Géneaux, R.; Harvey, A. G.; Légaré, F.; Mašín, Z.; Nahon, L.; Ordonez, A. F.; Petit, S.; Pons, B.; Mairesse, Y.; Smirnova, O.; Blanchet, V.

2018-05-01

Chiral effects appear in a wide variety of natural phenomena and are of fundamental importance in science, from particle physics to metamaterials. The standard technique of chiral discrimination—photoabsorption circular dichroism—relies on the magnetic properties of a chiral medium and yields an extremely weak chiral response. Here, we propose and demonstrate an orders of magnitude more sensitive type of circular dichroism in neutral molecules: photoexcitation circular dichroism. This technique does not rely on weak magnetic effects, but takes advantage of the coherent helical motion of bound electrons excited by ultrashort circularly polarized light. It results in an ultrafast chiral response and the efficient excitation of a macroscopic chiral density in an initially isotropic ensemble of randomly oriented chiral molecules. We probe this excitation using linearly polarized laser pulses, without the aid of further chiral interactions. Our time-resolved study of vibronic chiral dynamics opens a way to the efficient initiation, control and monitoring of chiral chemical change in neutral molecules at the level of electrons.

Magnetoelectric Jones birefringence and dichroism in a medium of free atoms

International Nuclear Information System (INIS)

Mironova, P V; Ovsiannikov, V D; Chernushkin, V V

2006-01-01

Theoretical treatment of the magnetoelectric Jones birefringence and dichroism is developed through the bilinearity in static electric and magnetic field dipole-forbidden corrections to the amplitude of Rayleigh scattering. In particular cases of orientation of the static fields relative to the polarization and wave vectors of monochromatic radiation, the amplitude determines corrections to the refractive index of atomic gas responsible for (i) the Jones birefringence and dichroism (ii) linear birefringence and dichroism and (iii) directional anisotropy for the monochromatic wave. The analytical equations and numerical data for the indicated corrections, calculated for alkaline-earth-like atoms, determine optimal conditions for observing the effects in vapours. For resonance on 1 D 2 state essential enhancement is discovered in the frequency dependence for the ratio of refractive index anisotropy of the Jones effect to the square-root product of corresponding anisotropies determining the Kerr and Cotton-Mouton effects

Magnetic dichroism in UV photoemission at off-normal emission: Study of the valence bands

International Nuclear Information System (INIS)

Venus, D.; Kuch, W.; Lin, M.; Schneider, C.M.; Ebert, H.; Kirschner, J.

1997-01-01

Magnetic dichroism of angle-resolved UV photoemission from fcc Co/Cu(001) thin films has been measured using linearly p-polarized light, and a coplanar geometry where the light and photoelectron wave vectors are antiparallel, and both are perpendicular to the in-plane sample magnetization. This geometry emphasizes information about state dispersion due to the crystalline symmetry. An orderly dispersion of the features in the magnetic dichroism over a wide range of off-normal angles of electron emission is related in detail to the bulk band structure of fcc Co. The measurements confirm the practical utility of magnetic dichroism experiments as a relatively simple complement to spin-resolved photoemission. copyright 1997 The American Physical Society

Live cell linear dichroism imaging reveals extensive membrane ruffling within the docking structure of natural killer cell immune synapses

DEFF Research Database (Denmark)

Benninger, Richard K P; Vanherberghen, Bruno; Young, Stephen

2009-01-01

We have applied fluorescence imaging of two-photon linear dichroism to measure the subresolution organization of the cell membrane during formation of the activating (cytolytic) natural killer (NK) cell immune synapse (IS). This approach revealed that the NK cell plasma membrane is convoluted...... into ruffles at the periphery, but not in the center of a mature cytolytic NK cell IS. Time-lapse imaging showed that the membrane ruffles formed at the initial point of contact between NK cells and target cells and then spread radialy across the intercellular contact as the size of the IS increased, becoming...... absent from the center of the mature synapse. Understanding the role of such extensive membrane ruffling in the assembly of cytolytic synapses is an intriguing new goal....

Dichroism in spinach chloroplasts

NARCIS (Netherlands)

Thomas, J.B.; Lierop, J.H. van; Ham, M. ten

1967-01-01

In spinach chloroplasts oriented at steel-water interfaces parallel to the light beam a distinct dichroism is measured at about 680 nm. This dichroism is minimal upon addition of sucrose up to a final concentration of 0.18 M to the medium, the dichroic ratio amounting to 1.02. It is concluded that

Linear-dichroism measurements on the LH2 antenna complex of Rhodopseudomonas Acidophila strain 10050 show that the transition dipole moment of the Carotenoid Rhodopin Glucoside us nit collinair with the long molecular axis

NARCIS (Netherlands)

Georgakopoulou, S.; Gogdell, R.J.; Grondelle, van R.; Amerongen, van H.

2003-01-01

We have applied linear-dichroism experiments to determine the orientation of the transition dipole moment, corresponding to the main absorption band of the carotenoid, rhodopin glucoside, in the light-harvesting complex LH2 from Rhodopseudomonas acidophila strain 10050. The crystal structure of this

Magnetic dichroism and spin structure of antiferromagnetic NiO(001) films

NARCIS (Netherlands)

Altieri, S; Finazzi, M; Hsieh, HH; Lin, HJ; Chen, CT; Hibma, T; Valeri, S; Sawatzky, GA

2003-01-01

We find that Ni L-2 edge x-ray magnetic linear dichroism is fully reversed for NiO(001) films on materials with reversed lattice mismatch. We relate this phenomenon to a preferential stabilization of magnetic S domains with main spin component either in or out of the plane, via dipolar interactions.

Linear birefringence and optical ativity in a magnetized plasma

International Nuclear Information System (INIS)

Vuolo, J.H.; Galvao, R.M.O.

1982-02-01

Linear birefringence and optical activity are considered separately to electromagnetic wave propagation in magnetized cold plasma, using frequency approximation much bigger than plasma frequency. It's showen that in some interesting cases, those phenomena could be independents. Explicit expressions are obtained for refraction indices to linear birefringency and optical activity. The correspondents indices attenuation aRe obtained in first orden of attenuation. It's showen that the characteristic states for linear dichroism coincide with the characteristic states for linear birefringence. The characteristic states for elliptic dichroism are obtained. (M.A.F.) [pt

A new highly adaptable design of shear-flow device for orientation of macromolecules for Linear Dichroism (LD) measurement

KAUST Repository

Lundahl, P. Johan; Kitts, Catherine C.; Nordé n, Bengt

2011-01-01

This article presents a new design of flow-orientation device for the study of bio-macromolecules, including DNA and protein complexes, as well as aggregates such as amyloid fibrils and liposome membranes, using Linear Dichroism (LD) spectroscopy. The design provides a number of technical advantages that should make the device inexpensive to manufacture, easier to use and more reliable than existing techniques. The degree of orientation achieved is of the same order of magnitude as that of the commonly used concentric cylinders Couette flow cell, however, since the device exploits a set of flat strain-free quartz plates, a number of problems associated with refraction and birefringence of light are eliminated, increasing the sensitivity and accuracy of measurement. The device provides similar shear rates to those of the Couette cell but is superior in that the shear rate is constant across the gap. Other major advantages of the design is the possibility to change parts and vary sample volume and path length easily and at a low cost. © 2011 The Royal Society of Chemistry.

Dichroism in the photoionisation of atoms at XUV free-electron lasers

Energy Technology Data Exchange (ETDEWEB)

Mazza, T., E-mail: tommaso.mazza@xfel.eu [European XFEL GmbH, Albert-Einstein-Ring 19, D-22761 Hamburg (Germany); Gryzlova, E.V.; Grum-Grzhimailo, A.N. [Skobeltsyn Institute of Nuclear Physics, Lomonosov Moscow State University, Moscow 119991 (Russian Federation); Kazansky, A.K. [Departamento de Fisica de Materiales, UPV/EHU, E-20018 San Sebastian/Donostia (Spain); IKERBASQUE, Basque Foundation for Science, E-48011 Bilbao (Spain); Donostia International Physics Center (DIPC), E-20018 San Sebastian/Donostia (Spain); Kabachnik, N.M. [European XFEL GmbH, Albert-Einstein-Ring 19, D-22761 Hamburg (Germany); Skobeltsyn Institute of Nuclear Physics, Lomonosov Moscow State University, Moscow 119991 (Russian Federation); Donostia International Physics Center (DIPC), E-20018 San Sebastian/Donostia (Spain); Meyer, M., E-mail: michael.meyer@xfel.eu [European XFEL GmbH, Albert-Einstein-Ring 19, D-22761 Hamburg (Germany)

2015-10-15

Highlights: • We studied 2-color photoionization of He by angle-resolved electron spectroscopy. • Beta-parameters contain information about the symmetry of outgoing electron waves. • Experiments are compared to strong field approximation and perturbation theory. • 2-Photon measurements can be used to characterize FEL radiation properties. • Non-dipole contributions are predicted to produce new features in the dichroism. - Abstract: Two-color photoionization of atomic He has been investigated by angle-integrated and angle-resolved electron spectroscopy. The combined action of intense radiation pulses from the XUV free-electron laser (FEL), FERMI or FLASH, and a synchronized optical laser on the target atom gives rise to a rich sideband structure in the photoemission spectrum. Measurements of the angular distribution parameters and the determination of the circular and linear dichroism for the two-color photoionization enable a detailed analysis of the symmetry of the outgoing electron waves and of the dynamics underlying the multi-photon processes. The experimental results are in excellent agreement with theoretical results obtained using perturbation theory (low intensity regime) and the strong field approximation. For the particular case of two-photon ionization the measurements represent an ideal tool for characterizing certain FEL parameters, here for example the degree and the sign of circular polarization. Finally, new features of the dichroism are theoretically predicted originating from the non-dipole contribution into the photoionization amplitudes.

Dichroism in resonant inelastic soft X-ray scattering

International Nuclear Information System (INIS)

Braicovich, L.

2004-01-01

Full text: The dichroism (and in particular the magnetic dichroism) has emerged in the last decade as a key method in the study of electronic states in solids. This has been largely due to the exploitation of the modern sources of Synchrotron Radiation. This approach has been extensively used in X ray Absorption Spectroscopy i.e. in a first order process giving a straightforward access, trough sum rules, to the ground state properties of the sample. On the other hand the studies of dichroism in second order processes as the photon scattering experiments has been up to now relatively limited probably due to experimental difficulties. This is too bad because, at least in principle, the scattering experiments offer unique opportunities typical of second order processes, beyond the possibilities offered by absorption spectroscopy. This requires specific scattering experiments able to give information that cannot be obtained in the absorption mode. A typical example is the circular magnetic dichroism in resonant inelastic scattering in perpendicular geometry i.e. with the light incident perpendicular to the magnetisation. In this case the circular dichroism in absorption is zero by symmetry while the detection of the scattered photons at an angle breaks the left-right symmetry and allows a dichroism to be observed. The aim of the present talk is to review critically the dichroism in resonant X-ray scattering and to show the potential of this approach. In particular it will be shown how to recover, in magnetic samples, the ground state information up to the moments of order four. In this connection original results will be presented including the demonstration of a new experimental approach. The perspectives of the field will be also discussed

Nuclear spin circular dichroism

International Nuclear Information System (INIS)

Vaara, Juha; Rizzo, Antonio; Kauczor, Joanna; Norman, Patrick; Coriani, Sonia

2014-01-01

Recent years have witnessed a growing interest in magneto-optic spectroscopy techniques that use nuclear magnetization as the source of the magnetic field. Here we present a formulation of magnetic circular dichroism (CD) due to magnetically polarized nuclei, nuclear spin-induced CD (NSCD), in molecules. The NSCD ellipticity and nuclear spin-induced optical rotation (NSOR) angle correspond to the real and imaginary parts, respectively, of (complex) quadratic response functions involving the dynamic second-order interaction of the electron system with the linearly polarized light beam, as well as the static magnetic hyperfine interaction. Using the complex polarization propagator framework, NSCD and NSOR signals are obtained at frequencies in the vicinity of optical excitations. Hartree-Fock and density-functional theory calculations on relatively small model systems, ethene, benzene, and 1,4-benzoquinone, demonstrate the feasibility of the method for obtaining relatively strong nuclear spin-induced ellipticity and optical rotation signals. Comparison of the proton and carbon-13 signals of ethanol reveals that these resonant phenomena facilitate chemical resolution between non-equivalent nuclei in magneto-optic spectra

The protein circular dichroism data bank, a Web-based site for access to circular dichroism spectroscopic data.

Science.gov (United States)

Whitmore, Lee; Woollett, Benjamin; Miles, Andrew J; Janes, Robert W; Wallace, B A

2010-10-13

The Protein Circular Dichroism Data Bank (PCDDB) is a newly released resource for structural biology. It is a web-accessible (http://pcddb.cryst.bbk.ac.uk) data bank for circular dichroism (CD) and synchrotron radiation circular dichroism (SRCD) spectra and their associated experimental and secondary metadata, with links to protein sequence and structure data banks. It is designed to provide a public repository for CD spectroscopic data on macromolecules, to parallel the Protein Data Bank (PDB) for crystallographic, electron microscopic, and nuclear magnetic resonance spectroscopic data. Similarly to the PDB, it includes validation checking procedures to ensure good practice and the integrity of the deposited data. This paper reports on the first public release of the PCDDB, which provides access to spectral data that comprise standard reference datasets. Copyright © 2010 Elsevier Ltd. All rights reserved.

Calculations of magnetic x-ray dichroism in the 3d absorption spectra of rare-earth compounds

NARCIS (Netherlands)

GOEDKOOP, JB; THOLE, BT; VANDERLAAN, G; SAWATZKY, GA; DEGROOT, FMF; FUGGLE, JC; de Groot, Frank|info:eu-repo/dai/nl/08747610X

1988-01-01

We present atomic calculations for the recently discovered magnetic x-ray dichroism (MXD) displayed by the 3d x-ray-absorption spectra of rare-earth compounds. The spectral shapes expected at T=0 K for linear polarization parallel and normal to the local magnetic field is given, together with the

The polarization-angular structure and elliptical dichroism of the cross sections for three-photon bound-bound transitions in atoms

International Nuclear Information System (INIS)

Manakov, N.L.; Merem'yanin, A.V.

1997-01-01

Using the electric dipole approximation, we present, in invariant form, the cross section of an arbitrary three-photon transition between the discrete states of an atom with total angular momenta J i and J f . The cross section contains scalar and mixed products of the photon polarization vectors, and invariant atomic parameters dependent only on the photon frequencies. We determine the number of independent atomic parameters at fixed values of J i and J f and obtain their explicit expressions in terms of the reduced composite dipole matrix elements. The polarization dependence of the cross sections is expressed in terms of the degrees l and ξ of linear and circular photon polarizations. We analyze the phenomenon of dissipation-induced circular dichroism in three-photon processes, i.e., the difference Δ of the cross sections for opposite signs of the degree of circular polarization of all the photons. We study in detail the case of two identical photons and the phenomenon of elliptical dichroism, when Δ∼lξ holds and dichroism occurs only when the photons are elliptically polarized, with 0< vertical bar ξ vertical bar <1. Finally, we discuss the dissipation-induced effects of atom polarization in three-photon processes involving linearly polarized or unpolarized photons

Structure of human Rad51 protein filament from molecular modeling and site-specific linear dichroism spectroscopy

KAUST Repository

Reymer, A.

2009-07-08

To get mechanistic insight into the DNA strand-exchange reaction of homologous recombination, we solved a filament structure of a human Rad51 protein, combining molecular modeling with experimental data. We build our structure on reported structures for central and N-terminal parts of pure (uncomplexed) Rad51 protein by aid of linear dichroism spectroscopy, providing angular orientations of substituted tyrosine residues of Rad51-dsDNA filaments in solution. The structure, validated by comparison with an electron microscopy density map and results from mutation analysis, is proposed to represent an active solution structure of the nucleo-protein complex. An inhomogeneously stretched double-stranded DNA fitted into the filament emphasizes the strategic positioning of 2 putative DNA-binding loops in a way that allows us speculate about their possibly distinct roles in nucleo-protein filament assembly and DNA strand-exchange reaction. The model suggests that the extension of a single-stranded DNA molecule upon binding of Rad51 is ensured by intercalation of Tyr-232 of the L1 loop, which might act as a docking tool, aligning protein monomers along the DNA strand upon filament assembly. Arg-235, also sitting on L1, is in the right position to make electrostatic contact with the phosphate backbone of the other DNA strand. The L2 loop position and its more ordered compact conformation makes us propose that this loop has another role, as a binding site for an incoming double-stranded DNA. Our filament structure and spectroscopic approach open the possibility of analyzing details along the multistep path of the strand-exchange reaction.

Energy-loss magnetic chiral dichroism (EMCD): magnetic chiral dichroism in the electron microscope

Czech Academy of Sciences Publication Activity Database

Rubino, S.; Schattschneider, P.; Stöger-Pollach, M.; Hébert, S.; Rusz, Ján; Calmels, L.; Warot-Fonrose, B.; Houdellier, F.; Serin, V.; Novák, Pavel

2008-01-01

Roč. 23, č. 10 (2008), s. 2582-2590 ISSN 0884-2914 EU Projects: European Commission(XE) 508971 - CHIRALTEM Institutional research plan: CEZ:AV0Z10100521 Keywords : magnetic circular dichroism * transmission electron microscopy Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.743, year: 2008

PCDDB: the Protein Circular Dichroism Data Bank, a repository for circular dichroism spectral and metadata.

Science.gov (United States)

Whitmore, Lee; Woollett, Benjamin; Miles, Andrew John; Klose, D P; Janes, Robert W; Wallace, B A

2011-01-01

The Protein Circular Dichroism Data Bank (PCDDB) is a public repository that archives and freely distributes circular dichroism (CD) and synchrotron radiation CD (SRCD) spectral data and their associated experimental metadata. All entries undergo validation and curation procedures to ensure completeness, consistency and quality of the data included. A web-based interface enables users to browse and query sample types, sample conditions, experimental parameters and provides spectra in both graphical display format and as downloadable text files. The entries are linked, when appropriate, to primary sequence (UniProt) and structural (PDB) databases, as well as to secondary databases such as the Enzyme Commission functional classification database and the CATH fold classification database, as well as to literature citations. The PCDDB is available at: http://pcddb.cryst.bbk.ac.uk.

Predicting near-UV electronic circular dichroism in nucleosomal DNA by means of DFT response theory.

Science.gov (United States)

Norman, Patrick; Parello, Joseph; Polavarapu, Prasad L; Linares, Mathieu

2015-09-14

It is demonstrated that time-dependent density functional theory (DFT) calculations can accurately predict changes in near-UV electronic circular dichroism (ECD) spectra of DNA as the structure is altered from the linear (free) B-DNA form to the supercoiled N-DNA form found in nucleosome core particles. At the DFT/B3LYP level of theory, the ECD signal response is reduced by a factor of 6.7 in going from the B-DNA to the N-DNA form, and it is illustrated how more than 90% of the individual base-pair dimers contribute to this strong hypochromic effect. Of the several inter-base pair parameters, an increase in twist angles is identified as to strongly contribute to a reduced ellipticity. The present work provides first evidence that first-principles calculations can elucidate changes in DNA dichroism due to the supramolecular organization of the nucleoprotein particle and associates these changes with the local structural features of nucleosomal DNA.

Photo-physics study of an hydroxy-quinoline derivative as inhibitor of Pim-1 kinase: ultraviolet-visible linear dichroism spectroscopy and quantum chemical calculations.

Science.gov (United States)

Lamhasni, T; Ait Lyazidi, S; Hnach, M; Haddad, M; Desmaële, D; Spanget-Larsen, J; Nguyen, D D; Ducasse, L

2013-09-01

The photophysical properties of the antiviral 7-nicotinoyl-styrylquinoline (MB96) were investigated by means of UV-Vis linear dichroism (LD) spectroscopy on molecular samples aligned in stretched polyvinylalcohol (PVA), supported by time dependent density functional theory (TD-DFT) calculations. Experimentally, the directions of the transitions moments with respect to the long axis of the molecule were deduced from the orientation K factors, determined by means of "trial-and-error" procedure. The absorption spectrum presents two parts. The main transition in the lowest energy part, observed around 365 nm and showing the highest K value 0.8, is longitudinally in-plane polarized. The highest energy part which is extended between 230 and 320 nm, large, diffuse, and of weak intensity, shows estimated K values between 0.2 and 0.5. This complex structure is transversally polarized with some contamination by the longitudinal character of the first strong band. The TD-DFT results agree fairly well with the LD measurements. Copyright © 2013 Elsevier B.V. All rights reserved.

Scanning differential polarization microscope: Its use to image linear and circular differential scattering

International Nuclear Information System (INIS)

Mickols, W.; Maestre, M.F.

1988-01-01

A differential polarization microscope that couples the sensitivity of single-beam measurement of circular dichroism and circular differential scattering with the simultaneous measurement of linear dichroism and linear differential scattering has been developed. The microscope uses a scanning microscope stage and single-point illumination to give the very shallow depth of field found in confocal microscopy. This microscope can operate in the confocal mode as well as in the near confocal condition that can allow one to program the coherence and spatial resolution of the microscope. This microscope has been used to study the change in the structure of chromatin during the development of sperm in Drosophila

Magnetoelectric Jones dichroism

International Nuclear Information System (INIS)

Andrews, D L; Daniels, G J; Stedman, G E

2003-01-01

Recent work on liquids has verified a novel magnetoelectrical birefringence predicted by Jones. Co-present static electric and magnetic fields generate a differential response to optical polarizations positively or negatively tilted against a plane orthogonal to the one containing the static field vectors. Reports indicated a dichroic counterpart; establishing its theory is the present aim. Results are trilinearly dependent on the irradiance, and the static electric and magnetic fields. For isotropic fluids a scalar quantifies propensity for Jones dichroism. In field-polarized fluids a second scalar also contributes; temperature dependence enables determination of both parameters. (letter to the editor)

DNA electronic circular dichroism on the inter-base pair scale

DEFF Research Database (Denmark)

Di Meo, Florent; Nørby, Morten Steen; Rubio-Magnieto, Jenifer

2015-01-01

A successful elucidation of the near-ultraviolet electronic circular dichroism spectrum of a short double-stranded DNA is reported. Time-dependent density functional theory methods are shown to accurately predict spectra and assign bands on the microscopic base-pair scale, a finding that opens...... the field for using circular dichroism spectroscopy as a sensitive nanoscale probe of DNA to reveal its complex interactions with the environment. (Chemical Equation Presented)....

Circular dichroism spectral data and metadata in the Protein Circular Dichroism Data Bank (PCDDB): a tutorial guide to accession and deposition.

Science.gov (United States)

Janes, Robert W; Miles, A J; Woollett, B; Whitmore, L; Klose, D; Wallace, B A

2012-09-01

The Protein Circular Dichroism Data Bank (PCDDB) is a web-based resource containing circular dichroism (CD) and synchrotron radiation circular dichroism spectral and associated metadata located at http://pcddb.cryst.bbk.ac.uk. This resource provides a freely available, user-friendly means of accessing validated CD spectra and their associated experimental details and metadata, thereby enabling broad usage of this material and new developments across the structural biology, chemistry, and bioinformatics communities. The resource also enables researchers utilizing CD as an experimental technique to have a means of storing their data at a secure site from which it is easily retrievable, thereby making their results publicly accessible, a current requirement of many grant-funding agencies world-wide, as well as meeting the data-sharing requirements for journal publications. This tutorial provides extensive information on searching, accessing, and downloading procedures for those who wish to utilize the data available in the data bank, and detailed information on deposition procedures for creating and validating entries, including comprehensive explanations of their contents and formats, for those who wish to include their data in the data bank. Copyright © 2012 Wiley Periodicals, Inc.

Circular dichroism beamline B23 at the Diamond Light Source.

Science.gov (United States)

Hussain, Rohanah; Jávorfi, Tamás; Siligardi, Giuliano

2012-01-01

Synchrotron radiation circular dichroism (SRCD) is a well established technique in structural biology. The first UV-VIS beamline, dedicated to circular dichroism, at Diamond Light Source Ltd, a third-generation synchrotron facility in south Oxfordshire, UK, has recently become operational and it is now available for the user community. Herein the main characteristics of the B23 SRCD beamline, the ancillary facilities available for users, and some of the recent advances achieved are summarized.

Scaling of the L2,3 circular magnetic x-ray dichroism of Fe nitrides

International Nuclear Information System (INIS)

Alouani, M.; Wills, J.M.; Wilkins, J.W.

1998-01-01

We have implemented the calculation of the x-ray-absorption cross section for left- and right-circularly polarized x-ray beams within the local-density approximation by means of our all-electron full-relativistic and spin-polarized full-potential linear muffin-tin orbital method. We show that the L 2,3 circular magnetic x-ray dichroism of Fe, Fe 3 N, and Fe 4 N compounds scales to a single curve when divided by the local magnetic moment. Sum rules determine the spin and orbital magnetic moment of iron atoms in these ordered iron nitrides. copyright 1998 The American Physical Society

Giant Circular Dichroism in Individual Carbon Nanotubes Induced by Extrinsic Chirality

Directory of Open Access Journals (Sweden)

A. Yokoyama

2014-01-01

Full Text Available Circular dichroism is widely used for characterizing organic and biological materials, but measurements at a single-molecule level are challenging because differences in absorption for opposite helicities are small. Here, we show that extrinsic chirality can induce giant circular dichroism in individual carbon nanotubes, with the degree of polarization reaching 65%. The signal has a large dependence on the incidence angle, consistent with extrinsic-chirality-induced effects in which symmetry is broken by the optical wave vector. We propose that the field-induced charge distribution on the substrate results in an efficient polarization conversion, giving rise to the giant dichroism. Our results highlight the possibility of polarization manipulation at the nanoscale for applications in integrated photonics and novel metamaterial designs.

Near shot-noise limited time-resolved circular dichroism pump-probe spectrometer

Science.gov (United States)

Stadnytskyi, Valentyn; Orf, Gregory S.; Blankenship, Robert E.; Savikhin, Sergei

2018-03-01

We describe an optical near shot-noise limited time-resolved circular dichroism (TRCD) pump-probe spectrometer capable of reliably measuring circular dichroism signals in the order of μdeg with nanosecond time resolution. Such sensitivity is achieved through a modification of existing TRCD designs and introduction of a new data processing protocol that eliminates approximations that have caused substantial nonlinearities in past measurements and allows the measurement of absorption and circular dichroism transients simultaneously with a single pump pulse. The exceptional signal-to-noise ratio of the described setup makes the TRCD technique applicable to a large range of non-biological and biological systems. The spectrometer was used to record, for the first time, weak TRCD kinetics associated with the triplet state energy transfer in the photosynthetic Fenna-Matthews-Olson antenna pigment-protein complex.

Magnetic circular dichroism in electron microscopy

Czech Academy of Sciences Publication Activity Database

Rusz, Ján; Novák, Pavel; Rubino, S.; Hébert, C.; Schattschneider, P.

2008-01-01

Roč. 113, č. 1 (2008), s. 599-604 ISSN 0587-4246. [CSMAG'07. Košice, 09.07.2007-12.07.2007] EU Projects: European Commission(XE) 508971 - CHIRALTEM Institutional research plan: CEZ:AV0Z10100521 Keywords : magnetic circular dichroism * electron microscopy Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 0.321, year: 2008

Protein Circular Dichroism Data Bank (PCDDB): data bank and website design.

Science.gov (United States)

Whitmore, Lee; Janes, Robert W; Wallace, B A

2006-06-01

The Protein Circular Dichroism Data Bank (PCDDB) is a new deposition data bank for validated circular dichroism spectra of biomacromolecules. Its aim is to be a resource for the structural biology and bioinformatics communities, providing open access and archiving facilities for circular dichroism and synchrotron radiation circular dichroism spectra. It is named in parallel with the Protein Data Bank (PDB), a long-existing valuable reference data bank for protein crystal and NMR structures. In this article, we discuss the design of the data bank structure and the deposition website located at http://pcddb.cryst.bbk.ac.uk. Our aim is to produce a flexible and comprehensive archive, which enables user-friendly spectral deposition and searching. In the case of a protein whose crystal structure and sequence are known, the PCDDB entry will be linked to the appropriate PDB and sequence data bank files, respectively. It is anticipated that the PCDDB will provide a readily accessible biophysical catalogue of information on folded proteins that may be of value in structural genomics programs, for quality control and archiving in industrial and academic labs, as a resource for programs developing spectroscopic structural analysis methods, and in bioinformatics studies. Copyright 2006 Wiley-Liss, Inc.

X-Ray Magnetic Dichroism of Antiferromagnet Fe2O3 : The Orientation of Magnetic Moments Observed by Fe 2p X-Ray Absorption Spectroscopy

NARCIS (Netherlands)

Kuiper, Pieter; Searle, Barry G.; Rudolf, Petra; Tjeng, L.H.; Chen, C.T.

1993-01-01

We report strong magnetic linear dichroism at the Fe L2,3 edge of the antiferromagnet Fe2O3 (hematite). The relative difference in absorption for light polarized parallel and perpendicular to the magnetic moment is as high as 40% at the Fe L2 edge. The spectra are in excellent agreement with

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...... sampling. We show that a significant number of snapshots are needed to avoid artifacts in the calculated electronic circular dichroism parameters due to insufficient configurational sampling, thus highlighting the efficiency of the PE model....

Circular dichroism probed by two-photon fluorescence microscopy in enantiopure chiral polyfluorene thin films

NARCIS (Netherlands)

Savoini, M.; Wu, Xiaofei; Celebrano, M.; Ziegler, J.; Biagioni, P.; Meskers, S.C.J.; Duo, L.; Hecht, B.; Finazzi, M.

2012-01-01

Two-photon fluorescence scanning confocal microscopy sensitive to circular dichroism with a diffraction-limited resolution well below 500 nm is demonstrated. With this method, the spatial variation of the circular dichroism of thermally annealed chiral polyfluorene thin films has been imaged. We

Structure analysis of biomolecules using synchrotron radiation circular dichroism spectrophotometer

International Nuclear Information System (INIS)

Gekko, Kunihiko; Matsuo, Koichi

2004-01-01

We constructed the vacuum-ultraviolet circular dichroism (VUVCD) spectrophotometer, which is capable of measuring circular dichroism spectra to 140 nm for aqueous solutions at temperature from -30 to 70degC, using a small-scale SR source at Hiroshima Synchrotron Radiation Center (HiSOR). This spectrophotometer was used for structural analyses of amino acids, saccharides, and proteins in water. The obtained results demonstrate that a synchrotron radiation VUVCD spectroscopy provides more detailed and new information on the structures of biomolecules, based on the high energy transitions of chromophores such as hydroxyl, acetal, and peptide groups. (author)

Electronic and vibrational circular dichroism spectra of (R)-(-)-apomorphine

Energy Technology Data Exchange (ETDEWEB)

Abbate, Sergio, E-mail: abbate@med.unibs.it [Dipartimento di Scienze Biomediche e Biotecnologie, Universita di Brescia, Viale Europa 11, 25123 Brescia (Italy); CNISM, Consorzio Interuniversitario Scienze Fisiche della Materia, Via della Vasca Navale 84, 00146 Roma (Italy); Longhi, Giovanna; Lebon, France [Dipartimento di Scienze Biomediche e Biotecnologie, Universita di Brescia, Viale Europa 11, 25123 Brescia (Italy); CNISM, Consorzio Interuniversitario Scienze Fisiche della Materia, Via della Vasca Navale 84, 00146 Roma (Italy); Tommasini, Matteo [Dipartimento di Chimica, Materiali e Ingegneria Chimica ' G. Natta' , Politecnico di Milano, Piazza Leonardo da Vinci 32, 20133 Milano (Italy); Consorzio Interuniversitario per la Scienza e Tecnologia dei Materiali (INSTM), Unita di Ricerca del Politecnico di Milano (Dip. CMIC), Piazza Leonardo da Vinci 32, 20133 Milano (Italy)

2012-09-11

Highlights: Black-Right-Pointing-Pointer ECD and VCD Spectra of (R)-(-)-apomorphine measured in various solvents. Black-Right-Pointing-Pointer DFT calculations allow to study the protonation state and conformations. Black-Right-Pointing-Pointer Contributions from catechol OH vibrations to the VCD spectra is studied. -- Abstract: Apomorphine is a chiral drug molecule; notwithstanding its extraordinary importance, little attention has been paid to the characterization of its chiroptical properties. Here we report on its electronic circular dichroism (ECD) spectra, recorded in methanol and water, and vibrational circular dichroism (VCD) in methanol and dimethyl sulfoxide (DMSO) solutions. Density functional theory (DFT) calculations have allowed us to interpret the spectra and to evaluate the role of possible conformations, charge-states and interactions with counter ions.

DichroMatch at the protein circular dichroism data bank (DM@PCDDB): A web-based tool for identifying protein nearest neighbors using circular dichroism spectroscopy.

Science.gov (United States)

Whitmore, Lee; Mavridis, Lazaros; Wallace, B A; Janes, Robert W

2018-01-01

Circular dichroism spectroscopy is a well-used, but simple method in structural biology for providing information on the secondary structure and folds of proteins. DichroMatch (DM@PCDDB) is an online tool that is newly available in the Protein Circular Dichroism Data Bank (PCDDB), which takes advantage of the wealth of spectral and metadata deposited therein, to enable identification of spectral nearest neighbors of a query protein based on four different methods of spectral matching. DM@PCDDB can potentially provide novel information about structural relationships between proteins and can be used in comparison studies of protein homologs and orthologs. © 2017 The Authors Protein Science published by Wiley Periodicals, Inc. on behalf of The Protein Society.

Electronic and vibrational circular dichroism spectra of (R)-(−)-apomorphine

International Nuclear Information System (INIS)

Abbate, Sergio; Longhi, Giovanna; Lebon, France; Tommasini, Matteo

2012-01-01

Highlights: ► ECD and VCD Spectra of (R)-(−)-apomorphine measured in various solvents. ► DFT calculations allow to study the protonation state and conformations. ► Contributions from catechol OH vibrations to the VCD spectra is studied. -- Abstract: Apomorphine is a chiral drug molecule; notwithstanding its extraordinary importance, little attention has been paid to the characterization of its chiroptical properties. Here we report on its electronic circular dichroism (ECD) spectra, recorded in methanol and water, and vibrational circular dichroism (VCD) in methanol and dimethyl sulfoxide (DMSO) solutions. Density functional theory (DFT) calculations have allowed us to interpret the spectra and to evaluate the role of possible conformations, charge-states and interactions with counter ions.

Circular dichroism in a three-dimensional semiconductor chiral photonic crystal

Energy Technology Data Exchange (ETDEWEB)

Takahashi, S.; Ota, Y.; Tatebayashi, J. [Institute of Nano Quantum Information Electronics, University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8505 (Japan); Tajiri, T. [Institute of Industrial Science, University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8505 (Japan); Iwamoto, S.; Arakawa, Y. [Institute of Nano Quantum Information Electronics, University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8505 (Japan); Institute of Industrial Science, University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8505 (Japan)

2014-08-04

Circular dichroism covering the telecommunication band is experimentally demonstrated in a semiconductor-based three-dimensional chiral photonic crystal (PhC). We design a rotationally stacked woodpile PhC structure where neighboring layers are rotated by 60° and three layers construct a single helical unit. The mirror-asymmetric PhC made from GaAs with sub-micron periodicity is fabricated by a micro-manipulation technique. Due to the large contrast of refractive indices between GaAs and air, the experimentally obtained circular dichroism extends over a wide wavelength range, with the transmittance of right-handed circularly polarized incident light being 85% and that of left-handed light being 15% at a wavelength of 1.3 μm. The obtained results show good agreement with numerical simulations.

Conformational effects in photoelectron circular dichroism

Science.gov (United States)

Turchini, S.

2017-12-01

Photoelectron circular dichroism (PECD) is a novel type of spectroscopy, which presents surprising sensitivity to conformational effects in chiral systems. While classical photoelectron spectroscopy mainly responds to conformational effects in terms of energy level shifts, PECD provides a rich and detailed response to tiny changes in electronic and structural properties by means of the intensity dispersion of the circular dichroism as a function of photoelectron kinetic energy. In this work, the basics of PECD will be outlined, emphasizing the role of interference from the l,l+/- 1 outgoing partial wave of the photoelectron in the PECD transition matrix element, which is responsible for the extreme sensitivity to conformational effects. Examples using molecular systems and interfaces will shed light on the powerful application of PECD to classical conformational effects such as group substitution, isomerism, conformer population and clustering. Moreover, the PECD results will be reported in challenging new fields where conformations play a key role, such as vibrational effects, transient chirality and time- resolved experiments. To date, PECD has mostly been based on synchrotron radiation facilities, but it also has a future as a table-top lab experiment by means of multiphoton ionization. An important application of PECD as an analytical tool will be reported. The aim of this review is to illustrate that in PECD, the presence of conformational effects is essential for understanding a wide range of effects from a new perspective, making it different from classical spectroscopy.

Porphyrin Protonation Studied by Magnetic Circular Dichroism

Czech Academy of Sciences Publication Activity Database

Štěpánek, Petr; Andrushchenko, Valery; Ruud, K.; Bouř, Petr

2012-01-01

Roč. 116, č. 1 (2012), s. 778-783 ISSN 1089-5639 R&D Projects: GA ČR GAP208/11/0105; GA ČR GA203/09/2037; GA ČR GAP208/10/0559; GA MŠk(CZ) LH11033 Institutional research plan: CEZ:AV0Z40550506 Keywords : magnetic circular dichroism ( MCD ) * TPPS * spectra simulations * porphyrin protonation Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.771, year: 2012

A Simple Spreadsheet Program to Simulate and Analyze the Far-UV Circular Dichroism Spectra of Proteins

Science.gov (United States)

Abriata, Luciano A.

2011-01-01

A simple algorithm was implemented in a spreadsheet program to simulate the circular dichroism spectra of proteins from their secondary structure content and to fit [alpha]-helix, [beta]-sheet, and random coil contents from experimental far-UV circular dichroism spectra. The physical basis of the method is briefly reviewed within the context of…

Magnetic Circular X-ray Dichroism Study of Paramagnetic and Anti-Ferromagnetic States in SrFeO3 Using a 10-T Superconducting Magnet

International Nuclear Information System (INIS)

Okamoto, J.; Mamiya, K.; Fujimori, S.-I.; Okane, T.; Saitoh, Y.; Muramatsu, Y.; Fujimori, A.; Ishiwata, S.; Takano, M.

2004-01-01

Magnetic circular x-ray dichroism (MCXD) measurements in Fe 2p absorption have been done on SrFeO3, which shows a spiral anti-ferromagnetism, by using a 10-T superconducting magnet. Finite MCXD structures have been observed under magnetic field of 8 T even in the paramagnetic and anti-ferromagnetic states. The intensity of the MCXD structure at hv ∼ 710 eV increases linearly as magnetic field increases linearly and the total magnetic moments estimated by MCXD sum rules roughly corresponds to the magnetization measured by SQUID measurements. MCXD study of paramagnetic and/or anti-ferromagnetic samples can be done by using a superconducting magnet that generates a strong magnetic field enough to induce finite magnetization

Conformational analysis and circular dichroism of bilirubin, the yellow pigment of jaundice

Science.gov (United States)

Lightner, David A.; Person, Richard; Peterson, Blake; Puzicha, Gisbert; Pu, Yu-Ming; Bojadziev, Stefan

1991-06-01

Conformational analysis of (4Z, 15Z)-bilirubin-IX(alpha) by molecular mechanics computations reveals a global energy minimum folded conformation. Powerful added stabilization is achieved through intramolecular hydrogen bonding. Theoretical treatment of bilirubin as a molecular exciton predicts an intense bisignate circular dichroism spectrum for the folded conformation: (Delta) (epsilon) is congruent to 270 L (DOT) mole-1 (DOT) cm-1 for the $OM450 nm electronic transition(s). Synthesis of bilirubin analogs with propionic acid groups methylated at the (alpha) or (beta) position introduces an allosteric effect that allows for an optical resolution of the pigments, with enantiomers exhibiting the theoretically predicted circular dichroism.

Magnetic circular dichroism of chlorofullerenes: Experimental and computational study

Czech Academy of Sciences Publication Activity Database

Štěpánek, Petr; Straka, Michal; Šebestík, Jaroslav; Bouř, Petr

2016-01-01

Roč. 647, Mar (2016), s. 117-121 ISSN 0009-2614 R&D Projects: GA ČR GA13-03978S; GA ČR(CZ) GA14-03564S Institutional support: RVO:61388963 Keywords : chlorofullerenes * magnetic circular dichroism * density functional theory Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.815, year: 2016

Stokes-Mueller matrix polarimetry technique for circular dichroism/birefringence sensing with scattering effects.

Science.gov (United States)

Phan, Quoc-Hung; Lo, Yu-Lung

2017-04-01

A surface plasmon resonance (SPR)-enhanced method is proposed for measuring the circular dichroism (CD), circular birefringence (CB), and degree of polarization (DOP) of turbid media using a Stokes–Mueller matrix polarimetry technique. The validity of the analytical model is confirmed by means of numerical simulations. The simulation results show that the proposed detection method enables the CD and CB properties to be measured with a resolution of 10 ? 4 refractive index unit (RIU) and 10 ? 5 ?? RIU , respectively, for refractive indices in the range of 1.3 to 1.4. The practical feasibility of the proposed method is demonstrated by detecting the CB/CD/DOP properties of glucose–chlorophyllin compound samples containing polystyrene microspheres. It is shown that the extracted CB value decreases linearly with the glucose concentration, while the extracted CD value increases linearly with the chlorophyllin concentration. However, the DOP is insensitive to both the glucose concentration and the chlorophyllin concentration. Consequently, the potential of the proposed SPR-enhanced Stokes–Mueller matrix polarimetry method for high-resolution CB/CD/DOP detection is confirmed. Notably, in contrast to conventional SPR techniques designed to detect relative refractive index changes, the SPR technique proposed in the present study allows absolute measurements of the optical properties (CB/CD/DOP) to be obtained.

Magnetic circular dichroism studies on microsomal aryl hydrocarbon hydroxylase: comparison with cytochrome b/sub 5/ and cytochrome P-450/sub cam/

Energy Technology Data Exchange (ETDEWEB)

Vickery, L; Salmon, A; Sauer, K

1975-01-01

Magnetic circular dichroism spectra are reported for the visible and near ultraviolet spectral regions of liver microsomes from dimethylbenzanthracene-treated rats. The sequential addition of NADH, dithionite, and carbon monoxide enables us to determine contributions to the magnetic circular dichroism by cytochromes b/sub 5/ and P-450, which dominate the spectra. The magnetic circular dichroism of the microsomal preparation is compared with that of purified oxidized and reduced cytochrome b/sub 5/ from pig liver and with the camphor-complexed and camphor-free oxidized, reduced, and reduced carbonmonoxy cytochrome P-450/sub cam/ from Pseudomonas putida. The magnetic circular dichroism spectra of the membrane bound cytochrome b/sub 5/ are similar to those of the purified protein, indicating that little or no alteration in the environment of the heme occurs during the isolation procedure. The soluble bacterial cytochrome P-450/sub cam/ also appears to be a suitable model for microsomal P-450, although differences in the magnetic circular dichroism intensity are observed for the two enzymes. No effect of dimethylbenzanthracene on the magnetic circular dichroism spectra of induced compared to control rat microsomes could be observed.

Direct access to polyisocyanide screw sense using vibrational circular dichroism

NARCIS (Netherlands)

Schwartz, E.; Domingos, S.R.; Vdovin, A.; Koepf, M.; Buma, W.J.; Cornelissen, J.J.L.M.; Rowan, A.E.; Nolte, R.J.M.; Woutersen, S.

2010-01-01

We show that the screw sense of polyisocyanide helices can be determined in a simple manner from the vibrational circular dichroism (VCD) of their CN-stretching mode. The relation between VCD and molecular structure is obtained using the coupled-oscillator approximation. It is shown that since the

PCDDB: new developments at the Protein Circular Dichroism Data Bank.

Science.gov (United States)

Whitmore, Lee; Miles, Andrew John; Mavridis, Lazaros; Janes, Robert W; Wallace, B A

2017-01-04

The Protein Circular Dichroism Data Bank (PCDDB) has been in operation for more than 5 years as a public repository for archiving circular dichroism spectroscopic data and associated bioinformatics and experimental metadata. Since its inception, many improvements and new developments have been made in data display, searching algorithms, data formats, data content, auxillary information, and validation techniques, as well as, of course, an increase in the number of holdings. It provides a site (http://pcddb.cryst.bbk.ac.uk) for authors to deposit experimental data as well as detailed information on methods and calculations associated with published work. It also includes links for each entry to bioinformatics databases. The data are freely available to accessors either as single files or as complete data bank downloads. The PCDDB has found broad usage by the structural biology, bioinformatics, analytical and pharmaceutical communities, and has formed the basis for new software and methods developments. © The Author(s) 2016. Published by Oxford University Press on behalf of Nucleic Acids Research.

Chiral surface waves for enhanced circular dichroism

Science.gov (United States)

Pellegrini, Giovanni; Finazzi, Marco; Celebrano, Michele; Duò, Lamberto; Biagioni, Paolo

2017-06-01

We present a novel chiral sensing platform that combines a one-dimensional photonic crystal design with a birefringent surface defect. The platform sustains simultaneous transverse electric and transverse magnetic surface modes, which are exploited to generate chiral surface waves. The present design provides homogeneous and superchiral fields of both handednesses over arbitrarily large areas in a wide spectral range, resulting in the enhancement of the circular dichroism signal by more than two orders of magnitude, thus paving the road toward the successful combination of surface-enhanced spectroscopies and electromagnetic superchirality.

Molecular photoionisation using synchrotron radiation. Photoelectron photoion coincidence and circular dichroism

International Nuclear Information System (INIS)

Garcia-Macias, Gustavo Adolfo

2002-01-01

The first ionisation potential of the CF 3 radical has been determined in this work from the appearance potential of the CF 3 + fragment, formed in the photofragmentation of CF 3 Br. In obtaining this value special care has been taken in removing the contributions from second order light and internal energy of the fragmenting parent ion. The resulting ionisation potential was found to be in very good agreement with a number of recent theoretical calculations. The valence photoelectron spectra of three monoterpenes such as limonene, carvone and camphor have been recorded along with their mass spectra taken in coincidence with energy selected photoelectrons, providing information about state selected parent ion fragmentation channels. A new photoelectron spectrometer based on the Alien box design has been studied by ray-tracing simulations. It will include a two dimensional position sensitive detector system consisting in two micro channel plates in a chevron stack and a delay-line anode to encode the impact position. It is currently under construction and it is expected to be commissioned by summer 2002. Continuum molecular scattering calculations have been performed in the optically active carvone. We have looked for circular dichroism in the angular distributions of core and valence photoelectron spectra. The values have been found to be of at least four orders of magnitude bigger than the normal circular dichroism in absorption. Experimental results have been obtained for the circular dichroism in the valence and inner shells of camphor and carvone as a function of photon energy. The experiments were performed in the BESSY II and SACO storage rings in Berlin and Orsay respectively. The core results on camphor show a definite difference between the partial cross-sections of the carbonyl carbon Is orbital when switching the helicity of either the light or the enantiomer. The core results on carvone have yet to be properly analysed and are noisier but the circular

Imaging photoelectron circular dichroism of chiral molecules by femtosecond multiphoton coincidence detection

Energy Technology Data Exchange (ETDEWEB)

Lehmann, C. Stefan; Ram, N. Bhargava; Janssen, Maurice H. M., E-mail: m.h.m.janssen@vu.nl [LaserLaB Amsterdam, VU University Amsterdam, De Boelelaan 1081, 1081 HV Amsterdam (Netherlands); Powis, Ivan [School of Chemistry, University of Nottingham, Nottingham NG7 2RD (United Kingdom)

2013-12-21

Here, we provide a detailed account of novel experiments employing electron-ion coincidence imaging to discriminate chiral molecules. The full three-dimensional angular scattering distribution of electrons is measured after photoexcitation with either left or right circular polarized light. The experiment is performed using a simplified photoelectron-photoion coincidence imaging setup employing only a single particle imaging detector. Results are reported applying this technique to enantiomers of the chiral molecule camphor after three-photon ionization by circularly polarized femtosecond laser pulses at 400 nm and 380 nm. The electron-ion coincidence imaging provides the photoelectron spectrum of mass-selected ions that are observed in the time-of-flight mass spectra. The coincident photoelectron spectra of the parent camphor ion and the various fragment ions are the same, so it can be concluded that fragmentation of camphor happens after ionization. We discuss the forward-backward asymmetry in the photoelectron angular distribution which is expressed in Legendre polynomials with moments up to order six. Furthermore, we present a method, similar to one-photon electron circular dichroism, to quantify the strength of the chiral electron asymmetry in a single parameter. The circular dichroism in the photoelectron angular distribution of camphor is measured to be 8% at 400 nm. The electron circular dichroism using femtosecond multiphoton excitation is of opposite sign and about 60% larger than the electron dichroism observed before in near-threshold one-photon ionization with synchrotron excitation. We interpret our multiphoton ionization as being resonant at the two-photon level with the 3s and 3p Rydberg states of camphor. Theoretical calculations are presented that model the photoelectron angular distribution from a prealigned camphor molecule using density functional theory and continuum multiple scattering X alpha photoelectron scattering calculations

Circularly polarized light to study linear magneto-optics for ferrofluids: θ-scan technique

Science.gov (United States)

Meng, Xiangshen; Huang, Yan; He, Zhenghong; Lin, Yueqiang; Liu, Xiaodong; Li, Decai; Li, Jian; Qiu, Xiaoyan

2018-06-01

Circularly polarized light can be divided into two vertically linearly polarized light beams with  ±π/2 phase differences. In the presence of an external magnetic field, when circularly polarized light travels through a ferrofluid film, whose thickness is no more than that of λ/4 plate, magneto-optical, magnetic birefringence and dichroism effects cause the transmitted light to behave as elliptically polarized light. Using angular scan by a continuously rotating polarizer as analyzer, the angular (θ) distribution curve of relative intensity (T) corresponding to elliptically polarized light can be measured. From the T  ‑  θ curve having ellipsometry, the parameters such as the ratio of short to long axis, and angular orientation of the long axis to the vertical field direction can be obtained. Thus, magnetic birefringence and dichroism can be probed simultaneously by measuring magneto-optical, positive or negative birefringence and dichroism features from the transmission mode. The proposed method is called θ-scan technique, and can accurately determine sample stability, magnetic field direction, and cancel intrinsic light source ellipticity. This study may be helpful to further research done to ferrofluids and other similar colloidal samples with anisotropic optics.

Femtosecond X-ray magnetic circular dichroism absorption spectroscopy at an X-ray free electron laser

Energy Technology Data Exchange (ETDEWEB)

Higley, Daniel J., E-mail: dhigley@stanford.edu; Yuan, Edwin [SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025 (United States); Department of Applied Physics, Stanford University, Stanford, California 94305 (United States); Hirsch, Konstantin; Dakovski, Georgi L.; Jal, Emmanuelle; Lutman, Alberto A.; Coslovich, Giacomo; Hart, Philip; Hoffmann, Matthias C.; Mitra, Ankush; Moeller, Stefan; Ohldag, Hendrik; Seaberg, Matthew; Stöhr, Joachim; Nuhn, Heinz-Dieter; Reid, Alex H.; Dürr, Hermann A.; Schlotter, William F. [SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025 (United States); Liu, Tianmin; MacArthur, James P. [SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025 (United States); Department of Physics, Stanford University, Stanford, California 94305 (United States); and others

2016-03-15

X-ray magnetic circular dichroism spectroscopy using an X-ray free electron laser is demonstrated with spectra over the Fe L{sub 3,2}-edges. The high brightness of the X-ray free electron laser combined with high accuracy detection of incident and transmitted X-rays enables ultrafast X-ray magnetic circular dichroism studies of unprecedented sensitivity. This new capability is applied to a study of all-optical magnetic switching dynamics of Fe and Gd magnetic sublattices in a GdFeCo thin film above its magnetization compensation temperature.

Structure and function of cytochrome c2 in electron transfer complexes with the photosynthetic reaction center of Rhodobacter sphaeroides: optical linear dichroism and EPR.

Science.gov (United States)

Drepper, F; Mathis, P

1997-02-11

The photosynthetic reaction center (RC) and its secondary electron donor the water-soluble cytochrome (cyt) c2 from the purple bacterium Rhodobacter sphaeroides have been used in cross-linked and non-cross-linked complexes, oriented in compressed gels or partially dried multilayers, to study the respective orientation of the primary donor P (BChl dimer) and of cyt c2. Three methods were used: (i) Polarized optical absorption spectra at 295 and 10 K were measured and the linear dichroism of the two individual transitions (Qx, Qy), which are nearly degenerate within the alpha-band of reduced cyt c2, was determined. Attribution of the polarization directions to the molecular axes within the heme plane yielded the average cyt orientation in the complexes. (ii) Time-resolved flash absorption measurements using polarized light allowed determination of the orientation of cyt c2 in complexes which differ in their kinetics of electron transfer. (iii) EPR spectroscopy of ferricyt c2 in cross-linked RC-cyt c2 complexes was used to determine the angle between the heme and the membrane plane. The results suggest the following structural properties for the docking of cyt c2 to the RC: (i) In cross-linked complexes, the two cytochromes displaying half-lives of 0.7 and 60 micros for electron transfer to P+ are similarly oriented (difference plane is parallel to the symmetry axis of the RC (0 degrees +/- 10 degrees). Moreover, the Qy transition, which is assumed to be polarized within the ring III-ring I direction of the heme plane, makes an angle of 56 degrees +/- 1 degree with the symmetry axis. (iii) The dichroism spectrum for the fast phase (0.7 micros) for the non-cross-linked cyt c2-RC complex suggests an orientation similar to that of cross-linked cyt c2, but the heme plane is tilted about 20 degrees closer to the membrane. An alternative model is that two or more bound states of cyt c2 with heme plane tilt angles between 0 degrees and 30 degrees allow the fast electron

Magnetic circular dichroism of CdTe nanoparticles

Science.gov (United States)

Malakhovskii, A. V.; Sokolov, A. E.; Tsipotan, A. S.; Zharkov, S. M.; Zabluda, V. N.

2018-04-01

Magnetic circular dichroism (MCD) of water-soluble CdTe nanoparticles was observed in the visible spectral range for the first time. Diameter of nanoparticles varied from 2.3 to 4.5 nm. Absorption and photoluminescence spectra were also recorded. Absorption line at 19400 cm-1 and luminescent line at 18200 cm-1 were observed. Splitting of value 960 cm-1 was revealed in the MCD spectrum. Approximately the same splitting was extracted from the absorption spectrum. The MCD was identified as the temperature independent paramagnetic mixing effect. Nature of the absorption line and of its splitting are discussed.

SUM-RULES FOR MAGNETIC DICHROISM IN RARE-EARTH 4F-PHOTOEMISSION

NARCIS (Netherlands)

THOLE, BT; VANDERLAAN, G

1993-01-01

We present new sum rules for magnetic dichroism in spin polarized photoemission from partly filled shells which give the expectation values of the orbital and spin magnetic moments and their correlations in the ground state. We apply this to the 4f photoemission of rare earths, where the

Magnetic Circular Dichroism of Porphyrin Lanthanide M3+ Complexes

Czech Academy of Sciences Publication Activity Database

Andrushchenko, Valery; Padula, Daniele; Zhivotova, E.; Yamamoto, S.; Bouř, Petr

2014-01-01

Roč. 26, č. 10 (2014), s. 655-662 ISSN 0899-0042 R&D Projects: GA ČR GA13-03978S; GA ČR GAP208/11/0105; GA MŠk(CZ) LH11033 Grant - others:GA AV ČR(CZ) M200550902 Institutional support: RVO:61388963 Keywords : magnetic circular dichroism * lanthanides * porphyrin complexes * density functional theory * sum over state computations Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.886, year: 2014

Near infrared magnetic circular dichroism of uranium borohydride, U(BH4)4

International Nuclear Information System (INIS)

Keiderling, T.A.; Schulz, W.C.

1980-01-01

The magnetic circular dichroism of U(BH 4 ) 4 in Hf(BH 4 ) 4 at low temperatures has been measured in the near. The A terms resulting can be interpreted to confirm the E symmetry ground state and three excited state assignments. (orig.)

Multiband Circular Polarizer Based on Fission Transmission of Linearly Polarized Wave for X-Band Applications

Directory of Open Access Journals (Sweden)

Farman Ali Mangi

2016-01-01

Full Text Available A multiband circular polarizer based on fission transmission of linearly polarized wave for x-band application is proposed, which is constructed of 2 × 2 metallic strips array. The linear-to-circular polarization conversion is obtained by decomposing the linearly incident x-polarized wave into two orthogonal vector components of equal amplitude and 90° phase difference between them. The innovative approach of “fission transmission of linear-to-circular polarized wave” is firstly introduced to obtain giant circular dichroism based on decomposition of orthogonal vector components through the structure. It means that the incident linearly polarized wave is converted into two orthogonal components through lower printed metallic strips layer and two transmitted waves impinge on the upper printed strips layer to convert into four orthogonal vector components at the end of structure. This projection and transmission sequence of orthogonal components sustain the chain transmission of electromagnetic wave and can achieve giant circular dichroism. Theoretical analysis and microwave experiments are presented to validate the performance of the structure. The measured results are in good agreement with simulation results. In addition, the proposed circular polarizer exhibits the optimal performance with respect to the normal incidence. The right handed circularly polarized wave is emitted ranging from 10.08 GHz to 10.53 GHz and 10.78 GHz to 11.12 GHz, while the left handed circular polarized wave is excited at 10.54 GHz–10.70 GHz and 11.13 GHz–11.14 GHz, respectively.

X-ray magnetic dichroism: from quantitative determination of magnetic moments to imaging of magnetization dynamics; Dichroisme magnetique des rayons X: de la determination quantitative des moments magnetiques a l'imagerie de la dynamique de l'aimantation

Energy Technology Data Exchange (ETDEWEB)

Vogel, J

2006-03-15

In this document, I use some results of my research activities of the last ten years to show the power of x-ray magnetic dichroism for determining magnetic properties of thin layers, multilayers and nano-structures. The use of sum rules for x-ray dichroism allows a quantitative determination of the spin and orbital contributions to the magnetic moment, for each element of a heterogeneous material separately. Used in a qualitative way, x-ray dichroism allows monitoring the magnetization of the different layers in a multilayer material as a function of applied field. In combination with the temporal structure of synchrotron radiation, it is possible to study fast magnetization reversal with element selectivity, which is important for devices like spin valves and magnetic tunnel junctions. Adding the spatial resolution of a photoelectron emission microscope (PEEM), it becomes possible to study all the details of the fast magnetization reversal in complex magnetic systems. (author)

A new X-ray detector for magnetic circular dichroism experiments

CERN Document Server

Bateman, J E; Dudzik, E; Laan, G V D; Lipp, J D; Smith, A D; Stephenson, R

2001-01-01

X-ray magnetic circular dichroism (XMCD) studies of magnetic 3d transition metal samples require the recording of high quality absorption scans in high magnetic fields using circularly polarised soft X-rays of energies in the range 0.5-1 keV. A Gas Microstrip Detector is described which permits the option of using the X-ray fluorescence signal instead of the usual electron yield signal.

Chirality Transfer in Magnetic Coordination Complexes Monitored by Vibrational and Electronic Circular Dichroism

Czech Academy of Sciences Publication Activity Database

Wu, T.; Zhang, X. P.; You, X. Z.; Li, Y. Z.; Bouř, Petr

2014-01-01

Roč. 79, č. 5 (2014), s. 698-707 ISSN 2192-6506 Institutional support: RVO:61388963 Keywords : chirality * circular dichroism * iron * magnetic properties * Schiff bases Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.997, year: 2014

Vacuum-ultraviolet circular dichroism spectrophotometer using synchrotron radiation

International Nuclear Information System (INIS)

Matsu, K.; Yonehara, R.; Gekko, K.

2004-01-01

Full text: Circular dichroism (CD) spectroscopy is powerful for analyzing the structure of optically active materials such as biopolymers. However, no commercial CD spectrophotometer is capable of measuring the CD in the vacuum ultraviolet (VUV) region below 190 nm because of technical difficulties involved in the light source, optical device, and sample cell. CD measurements extended to the VUV region can provide more detailed and new information on the structure of biopolymers based on the higher energy transition of chromophores such as hydroxyl and acetal groups. We have constructed a VUVCD spectrophotometer to measure the CD spectra of biomaterials in aqueous solutions in the 310-140 nm wavelength region under a high vacuum, using a small-scale SR source (0.7 GeV) at Hiroshima Synchrotron Radiation Center (HiSOR). All optical devices of the spectrophotometer were set up under a high vacuum (10 -6 Torr), to avoid the absorption of light by air and water vapor. The SR light is separated into two orthogonal linearly polarized light beams by a linear polarizer and then modulated to circularly polarized light at 50 kHz by a photo-elastic modulator (PEM). In order to control PEM accurately and to stabilize the lock-in amplifier under a high vacuum, we used the optical servo-control system. Also, an assembled-type MgF 2 cell with a temperature-control unit was constructed using a Peltier thermoelectric element. Its path length can be adjusted by various Tefron spacers in the range from 1.3 to 50 μm and its temperature can be controlled within an accuracy of ± 1 deg C in the range from -30 to 70 deg C. The performance of the spectrophotometer and MgF 2 cell constructed was tested by monitoring the CD spectra of ammonium d-camphor-10-sulfonate (ACS), D- and L-isomers of amino acids. These obtained results demonstrate that the optical system and the sample cell constructed normally operate under a high vacuum to provide useful information on the structure analysis of

X-ray dichroism of rare earth materials

International Nuclear Information System (INIS)

Goedkoop, J.B.

1989-01-01

The theme of this thesis is the investigation of the strong polarization dependende, or dichroism, that occur in the X-ray absorption spectra of rare earth materials. The rare earth elements distinguish themselves from the other elements through the behaviour of the 4f electrons which form the valence shell. This shell lies deep inside the atom, with the result that influences from the surrounding solid are well screened off by the outer electrons, so that even in the solid the 4f shell behaves very much like a in free atom or ion, and is almost completely spherically symmetric. Perturbations from the solid environment however always disturb this symmetry to some extend, with the result that the absorption spectrum becomes dependent on the mutual orientation of the polarization vector of the radiation and the ion. Earlier the existence of a strong magnetic X-ray dichroism (MXD) in the 3d→4f transitions of rare earths. In this thesis this work is extended, to a small degree theoretically but mainly experimentally. MXD is used in experiments on bulk sample, terbium iron garnet, and on rare earth overlayers on a ferromagnetic surface, Ni(110). The results of the latter study show unequivocally the potential of the MXD technique. The second theme of the thesis concerns experimental developments in soft X-ray spectroscopy. A description is given of a double crystal monochromator beamline that was constructed by our group at LURE, France. Results of the use of an organic crystal - multilayer comination in such a monochromator is described. Also a method is described for the characterization of the resolution of soft X-ray monochromators. Finally a contribution to the characterization of the electron yield technique in the soft X-ray range is given. (author). 296 refs.; 64 figs.; 59 schemes; 9 tabs

On the magnetic circular dichroism of benzene. A density-functional study

Czech Academy of Sciences Publication Activity Database

Kaminský, Jakub; Kříž, Jan; Bouř, Petr

2017-01-01

Roč. 146, č. 14 (2017), č. článku 144301. ISSN 0021-9606 R&D Projects: GA ČR GA13-03978S; GA ČR(CZ) GA16-05935S Institutional support: RVO:61388963 Keywords : magnetic circular dichroism * benzene * DFT Subject RIV: CF - Physical ; Theoretical Chemistry OBOR OECD: Physical chemistry Impact factor: 2.965, year: 2016

Soft X-ray magnetic circular dichroism study of UFe2

International Nuclear Information System (INIS)

Okane, T.; Takeda, Y.; Fujimori, S.-I.; Terai, K.; Saitoh, Y.; Muramatsu, Y.; Fujimori, A.; Haga, Y.; Yamamoto, E.; Onuki, Y.

2006-01-01

Soft X-ray magnetic circular dichroism has been measured at the U N 4,5 and Fe L 2,3 absorption edges of ferromagnetic UFe 2 . The orbital and spin magnetic moments of U 5f and Fe 3d electrons are evaluated by a sum-rule analysis of the XMCD data. It is confirmed that the U 5f orbital moment is parallel to the Fe 3d spin moment

X-ray magnetic circular dichroism in (Ge,Mn) compounds: Experiments and modeling

International Nuclear Information System (INIS)

Tardif, Samuel; Titov, Andrey; Arras, Emmanuel; Slipukhina, Ivetta; Hlil, El-Kébir; Cherifi, Salia; Joly, Yves; Jamet, Matthieu; Barski, André; Cibert, Joël; Kulatov, Erkin; Uspenskii, Yurii A.; Pochet, Pascal

2014-01-01

X-ray absorption (XAS) and x-ray magnetic circular dichroism (XMCD) spectra at the L 2,3 edges of Mn in (Ge,Mn) compounds have been measured and are compared to the results of first principles calculation. Early ab initio studies show that the Density Functional Theory (DFT) can very well describe the valence band electronic properties but fails to reproduce a characteristic change of sign in the L 3 XMCD spectrum of Mn in Ge 3 Mn 5 , which is observed in experiments. In this work we demonstrate that this disagreement is partially related to an underestimation of the exchange splitting of Mn 2p core states within the local density approximation. It is shown that the change in sign experimentally observed is reproduced if the exchange splitting is accurately calculated within the Hartree–Fock approximation, while the final states can be still described by the DFT. This approach is further used to calculate the XMCD in different (Ge,Mn) compounds. It demonstrates that the agreement between experimental and theoretical spectra can be improved by combining state of the art calculations for the core and valence states respectively. - Highlights: • X-ray absorption and magnetic circular dichroism spectra are measured and compared to first principles calculations in (Ge,Mn) compounds. • Standard density functional theory fails in properly describing peculiar features observed in the experiment. • A new approach to calculate theoretical X-ray absorption and magnetic circular dichroism spectra is proposed. • Improved modeling of the core levels splitting using the Hartree–Fock approximation allows for a better matching with the experiment. • This new method could be generalized to any 3d metallic-like system

Detection of a weak ring current in a nonaromatic porphyrin nanoring using magnetic circular dichroism.

Science.gov (United States)

Kowalska, Patrycja; Peeks, Martin D; Roliński, Tomasz; Anderson, Harry L; Waluk, Jacek

2017-12-13

We compare the absorption and magnetic circular dichroism (MCD) spectra of a series of porphyrin oligomers - dimer, tetramer, and hexamer - bound in a linear or cyclic fashion. The MCD signal is extremely weak for low energy transitions in the linear oligomers, but it is amplified when the cyclic porphyrin hexamer binds a template, restricting rotational freedom. The appearance of Faraday A terms in the MCD spectra demonstrates the presence of a magnetic moment, and thus, uncompensated electronic current. The value of the excited state magnetic moment estimated from the A term is very low compared with those of monomeric porphyrins, which confirms the nonaromatic character of the cyclic array and the lack of a global ring current in the ground state of the neutral nanoring. DFT calculations predict the absorption and MCD patterns reasonably well, but fail to reproduce the MCD sign inversion observed in substituted monomeric zinc porphyrins ("soft" chromophores). Interestingly, a correct sign pattern is predicted by INDO/S calculations. Analysis of the MCD spectra of the monomeric porphyrin unit allowed us to distinguish between two close-lying lowest energy transitions, which some previous assignments placed further apart. The present results prove the usefulness of MCD not only for deconvolution and assignment of electronic transitions, but also as a sensitive tool for detecting electronic ring currents.

Circular Dichroism is Sensitive to Monovalent Cation Binding in Monensin Complexes

Czech Academy of Sciences Publication Activity Database

Nedzhib, A.; Kessler, Jiří; Bouř, Petr; Gyurcsik, B.; Pantcheva, I.

2016-01-01

Roč. 28, č. 5 (2016), s. 420-428 ISSN 0899-0042 R&D Projects: GA ČR GA15-09072S; GA ČR(CZ) GA16-05935S Institutional support: RVO:61388963 Keywords : monovalent polyether ionophore * metal complexes * synchrotron radiation circular dichroism * time-dependent density functional theory Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.956, year: 2016

A complex-polarization-propagator protocol for magneto-chiral axial dichroism and birefringence dispersion

DEFF Research Database (Denmark)

Cukras, Janusz; Kauczor, Joanna; Norman, Patrick

2016-01-01

A computational protocol for magneto-chiral dichroism and magneto-chiral birefringence dispersion is presented within the framework of damped response theory, also known as complex polarization propagator theory, at the level of time-dependent Hartree–Fock and time-dependent density functional th...

Computation of magnetic circular dichroism by sum-over-states summations

Czech Academy of Sciences Publication Activity Database

Štěpánek, Petr; Bouř, Petr

2013-01-01

Roč. 34, č. 18 (2013), s. 1531-1539 ISSN 0192-8651 R&D Projects: GA ČR GAP208/11/0105; GA MŠk(CZ) LH11033; GA ČR GA13-03978S Grant - others:AV ČR(CZ) M200551205 Institutional support: RVO:61388963 Keywords : time-dependent * density functional theory * sum over states * spectroscopy * magnetic circular dichroism * origin dependence Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.601, year: 2013

Origin-Independent Sum Over States Simulations of Magnetic and Electronic Circular Dichroism Spectra via the Localized Orbital/Local Origin Method

Czech Academy of Sciences Publication Activity Database

Štěpánek, Petr; Bouř, Petr

2015-01-01

Roč. 36, č. 10 (2015), s. 723-730 ISSN 0192-8651 R&D Projects: GA ČR GA13-03978S; GA ČR GAP208/11/0105 Grant - others:GA AV ČR(CZ) M200551205 Institutional support: RVO:61388963 Keywords : density functional theory * electronic circular dichroism * magnetic circular dichroism * origin-dependence Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.648, year: 2015

Vibrational Structure in Magnetic Circular Dichroism Spectra of Polycyclic Aromatic Hydrocarbons

Czech Academy of Sciences Publication Activity Database

Kaminský, Jakub; Chalupský, Jakub; Štěpánek, P.; Kříž, Jan; Bouř, Petr

2017-01-01

Roč. 121, č. 47 (2017), s. 9064-9073 ISSN 1089-5639 R&D Projects: GA ČR GA15-19143S; GA ČR(CZ) GA16-05935S; GA ČR(CZ) GA16-00270S Institutional support: RVO:61388963 Keywords : magnetic circular dichroism * polycyclic aromatic hydrocarbons * DFT Subject RIV: CF - Physical ; Theoretical Chemistry OBOR OECD: Physical chemistry Impact factor: 2.847, year: 2016

Twisting dirac fermions: circular dichroism in bilayer graphene

Science.gov (United States)

Suárez Morell, E.; Chico, Leonor; Brey, Luis

2017-09-01

Twisted bilayer graphene is a chiral system which has been recently shown to present circular dichroism. In this work we show that the origin of this optical activity is the rotation of the Dirac fermions’ helicities in the top and bottom layer. Starting from the Kubo formula, we obtain a compact expression for the Hall conductivity that takes into account the dephasing of the electromagnetic field between the top and bottom layers and gathers all the symmetries of the system. Our results are based in both a continuum and a tight-binding model, and they can be generalized to any two-dimensional Dirac material with a chiral stacking between layers.

DichroCalc: Improvements in Computing Protein Circular Dichroism Spectroscopy in the Near-Ultraviolet.

Science.gov (United States)

Jasim, Sarah B; Li, Zhuo; Guest, Ellen E; Hirst, Jonathan D

2017-12-16

A fully quantitative theory connecting protein conformation and optical spectroscopy would facilitate deeper insights into biophysical and simulation studies of protein dynamics and folding. The web server DichroCalc (http://comp.chem.nottingham.ac.uk/dichrocalc) allows one to compute from first principles the electronic circular dichroism spectrum of a (modeled or experimental) protein structure or ensemble of structures. The regular, repeating, chiral nature of secondary structure elements leads to intense bands in the far-ultraviolet (UV). The near-UV bands are much weaker and have been challenging to compute theoretically. We report some advances in the accuracy of calculations in the near-UV, realized through the consideration of the vibrational structure of the electronic transitions of aromatic side chains. The improvements have been assessed over a set of diverse proteins. We illustrate them using bovine pancreatic trypsin inhibitor and present a new, detailed analysis of the interactions which are most important in determining the near-UV circular dichroism spectrum. Copyright © 2018. Published by Elsevier Ltd.

A circular dichroism sensor for Ni{sup 2+} and Co{sup 2+} based on L-cysteine capped cadmium sulfide quantum dots

Energy Technology Data Exchange (ETDEWEB)

Tedsana, Wimonsiri [Materials Chemistry Research Center, Department of Chemistry and Center of Excellence for Innovation in Chemistry, Faculty of Science, Khon Kaen University, Khon Kaen 40002 (Thailand); Tuntulani, Thawatchai [Department of Chemistry, Faculty of Science, Chulalongkorn University, Bangkok 10330 (Thailand); Ngeontae, Wittaya, E-mail: wittayange@kku.ac.th [Materials Chemistry Research Center, Department of Chemistry and Center of Excellence for Innovation in Chemistry, Faculty of Science, Khon Kaen University, Khon Kaen 40002 (Thailand)

2015-03-31

Highlights: • Demonstrated a new efficient sensor platform based quantum dots. • Used chiral quantum dots as CD sensor for the detection of heavy metal ions for the first time. • The proposed CD sensor showed highest selectivity towards Ni{sup 2+} and Co{sup 2+}. • Low detection limits of 7.33 μM and 1.13 μM for Ni{sup 2+} and Co{sup 2+}, respectively. • Can be used in real water samples comparing with ICP-OES. - Abstract: A new circular dichroism sensor for detecting Ni{sup 2+} and Co{sup 2+} was proposed for the first time using chiral chelating quantum dots. The detection principle was based on changing of circular dichroism signals of the chiral quantum dots when forming a chiral complex with Ni{sup 2+} or Co{sup 2+}. L-Cysteine capped cadmium sulfide quantum dots (L-Cyst-CdS QDs) were proposed as a chiral probe. The CD spectrum of L-Cyst-CdS QDs was significantly changed in the presence of Ni{sup 2+} and Co{sup 2+}. On the other hand, other studied cations did not alter the original CD spectrum. Moreover, when increasing the concentration of Ni{sup 2+} or Co{sup 2+}, the intensity of the CD spectrum linearly increased as a function of concentration and could be useful for the quantitative analysis. The proposed CD sensor showed linear working concentration ranges of 10–60 μM and 4–80 μM with low detection limits of 7.33 μM and 1.13 μM for the detection of Ni{sup 2+} and Co{sup 2+}, respectively. Parameters possibly affected the detection sensitivity such as solution pH and incubation time were studied and optimized. The proposed sensor was applied to detect Ni{sup 2+} and Co{sup 2+} in real water samples, and the results agreed well with the analysis using the standard ICP-OES.

Circular dichroism as a means to follow DNA gymnastics: on the shoulders of giants

Directory of Open Access Journals (Sweden)

H.H. Klump

2010-01-01

Full Text Available This is the first report of DNA stem-loops self-assembled by ‘foot-loop’ interactions into either two-dimensional strings or three-dimensional spirals, distinguished by circular dichroism spectroscopy. All subunits are linked by cooperative Watson-Crick hydrogen bonds.

Resolving Electronic Transitions in Synthetic Fluorescent Protein Chromophores by Magnetic Circular Dichroism

Czech Academy of Sciences Publication Activity Database

Štěpánek, P.; Cowie, T. Y.; Šafařík, Martin; Šebestík, Jaroslav; Pohl, Radek; Bouř, Petr

2016-01-01

Roč. 17, č. 15 (2016), s. 2348-2354 ISSN 1439-4235 R&D Projects: GA ČR GA13-03978S; GA ČR(CZ) GA16-05935S Institutional support: RVO:61388963 Keywords : density functional calculations * fluorescence protein chromophores * magnetic circular dichroism * organic synthesis * spectral simulations Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.075, year: 2016

Modeling magnetic circular dichroism within the polarizable embedding approach

DEFF Research Database (Denmark)

Nørby, Morten Steen; Coriani, Sonia; Kongsted, Jacob

2018-01-01

Magnetic circular dichroism (MCD) is defined as the differential absorption of left and right circularly polarized light in a sample subjected to an external magnetic field. In order to interpret the results of MCD measurements, theoretical predictions of key MCD parameters can be of utmost...... importance. From an experimental point of view, MCD spectra of molecules are often measured in an environment and most notably in a solution. Thus, it may be very important that the method used to predict the MCD parameters is able to correctly account for medium effects. In this paper, we investigate...

A Reference Database for Circular Dichroism Spectroscopy Covering Fold and Secondary Structure Space

International Nuclear Information System (INIS)

Lees, J.; Miles, A.; Wien, F.; Wallace, B.

2006-01-01

Circular Dichroism (CD) spectroscopy is a long-established technique for studying protein secondary structures in solution. Empirical analyses of CD data rely on the availability of reference datasets comprised of far-UV CD spectra of proteins whose crystal structures have been determined. This article reports on the creation of a new reference dataset which effectively covers both secondary structure and fold space, and uses the higher information content available in synchrotron radiation circular dichroism (SRCD) spectra to more accurately predict secondary structure than has been possible with existing reference datasets. It also examines the effects of wavelength range, structural redundancy and different means of categorizing secondary structures on the accuracy of the analyses. In addition, it describes a novel use of hierarchical cluster analyses to identify protein relatedness based on spectral properties alone. The databases are shown to be applicable in both conventional CD and SRCD spectroscopic analyses of proteins. Hence, by combining new bioinformatics and biophysical methods, a database has been produced that should have wide applicability as a tool for structural molecular biology

Circular dichroism of magnetically induced transitions for D2 lines of alkali atoms

Science.gov (United States)

Tonoyan, A.; Sargsyan, A.; Klinger, E.; Hakhumyan, G.; Leroy, C.; Auzinsh, M.; Papoyan, A.; Sarkisyan, D.

2018-03-01

In this letter we study magnetic circular dichroism in alkali atoms exhibiting asymmetric behaviour of magnetically induced transitions. The magnetic field \\textbf{B}\\parallel\\textbf{k} induces transitions between Δ F = +/-2 hyperfine levels of alkali atoms and in the range of ∼0.1{\\text{--}}3 \\text{kG} magnetic field, the intensities of these transitions experience significant enhancement. We have inferred a general rule applicable for the D 2 lines of all alkali atoms, that is the transition intensity enhancement is around four times larger for the case of σ+ than for σ- excitation for Δ F = +2 , whereas it is several hundreds of thousand times larger in the case of σ- than that for σ+ polarization for Δ F = -2 . This asymmetric behaviour results in circular dichroism. For experimental verification we employed half-wavelength-thick atomic vapor nanocells using a derivative of the selective reflection technique, which provides a sub-Doppler spectroscopic linewidth (∼50 \\text{MHz} ). The presented theoretical curves well describe the experimental results. This effect can find applications particularly in parity violation experiments.

A molecular dynamics and circular dichroism study of a novel synthetic antimicrobial peptide

International Nuclear Information System (INIS)

Rodina, N P; Yudenko, A N; Terterov, I N; Eliseev, I E

2013-01-01

Antimicrobial peptides are a class of small, usually positively charged amphiphilic peptides that are used by the innate immune system to combat bacterial infection in multicellular eukaryotes. Antimicrobial peptides are known for their broad-spectrum antimicrobial activity and thus can be used as a basis for a development of new antibiotics against multidrug-resistant bacteria. The most challengeous task on the way to a therapeutic use of antimicrobial peptides is a rational design of new peptides with enhanced activity and reduced toxicity. Here we report a molecular dynamics and circular dichroism study of a novel synthetic antimicrobial peptide D51. This peptide was earlier designed by Loose et al. using a linguistic model of natural antimicrobial peptides. Molecular dynamics simulation of the peptide folding in explicit solvent shows fast formation of two antiparallel beta strands connected by a beta-turn that is confirmed by circular dichroism measurements. Obtained from simulation amphipatic conformation of the peptide is analysed and possible mechanism of it's interaction with bacterial membranes together with ways to enhance it's antibacterial activity are suggested

An atomic orbital based real-time time-dependent density functional theory for computing electronic circular dichroism band spectra

Energy Technology Data Exchange (ETDEWEB)

Goings, Joshua J.; Li, Xiaosong, E-mail: xsli@uw.edu [Department of Chemistry, University of Washington, Seattle, Washington 98195 (United States)

2016-06-21

One of the challenges of interpreting electronic circular dichroism (ECD) band spectra is that different states may have different rotatory strength signs, determined by their absolute configuration. If the states are closely spaced and opposite in sign, observed transitions may be washed out by nearby states, unlike absorption spectra where transitions are always positive additive. To accurately compute ECD bands, it is necessary to compute a large number of excited states, which may be prohibitively costly if one uses the linear-response time-dependent density functional theory (TDDFT) framework. Here we implement a real-time, atomic-orbital based TDDFT method for computing the entire ECD spectrum simultaneously. The method is advantageous for large systems with a high density of states. In contrast to previous implementations based on real-space grids, the method is variational, independent of nuclear orientation, and does not rely on pseudopotential approximations, making it suitable for computation of chiroptical properties well into the X-ray regime.

Magnetic properties of Co/Rh (001) multilayers studied by x-ray magnetic-circular dichroism

Science.gov (United States)

Tomaz, M. A.; Mayo, E.; Lederman, D.; Hallin, E.; Sham, T. K.; O'brien, W. L.; Harp, G. R.

1998-11-01

The layer-averaged magnetic moments of Co and Rh have been measured in sputter deposited Co/Rh (001) multilayer thin films using the x-ray magnetic circular dichroism. The Rh moments were measured at both the L and M absorption edges, where we find that the Rh moment decreases as a function of increasing Rh layer thickness (tRh). The decline of the layer-averaged Rh moment is well described in terms of a simple dilution, implying that the Rh moment is confined to the interfacial region. We find that the Co moment remains largely unaffected, maintaining a bulklike value of 1.7μB in the region preceding the first antiferromagnetic coupling peak where tRh ranges from 0 to 4 Å. We also find, via application of the dichroism sum rules, that the ratio / for Co increases ~10% for this same region. Finally, we contrast the magnetic behavior of the Co/Rh (001) and Fe/Rh (001) multilayer systems.

Understanding electron magnetic circular dichroism in a transition potential approach

Science.gov (United States)

Barthel, J.; Mayer, J.; Rusz, J.; Ho, P.-L.; Zhong, X. Y.; Lentzen, M.; Dunin-Borkowski, R. E.; Urban, K. W.; Brown, H. G.; Findlay, S. D.; Allen, L. J.

2018-04-01

This paper introduces an approach based on transition potentials for inelastic scattering to understand the underlying physics of electron magnetic circular dichroism (EMCD). The transition potentials are sufficiently localized to permit atomic-scale EMCD. Two-beam and three-beam systematic row cases are discussed in detail in terms of transition potentials for conventional transmission electron microscopy, and the basic symmetries which arise in the three-beam case are confirmed experimentally. Atomic-scale EMCD in scanning transmission electron microscopy (STEM), using both a standard STEM probe and vortex beams, is discussed.

Enantioselective semi-preparative HPLC separation of PCB metabolites and their absolute structures determined by electronic and vibrational circular dichroism

Energy Technology Data Exchange (ETDEWEB)

Tuan, H.P.; Larsson, C.; Huehnerfuss, H. [Hamburg Univ. (Germany). Inst. fuer Organische Chemie; Hoffmann, F.; Froeba, M. [Giessen Univ. (Germany). Inst. fuer Anorganische und Analytische Chemie; Bergmann, Aa. [Stockholm Univ. (Sweden). Dept. of Environmental Chemistry

2004-09-15

The present paper represents a first result of an ongoing systematic study of atropisomeric methylsulfonyl, methylthionyl, hydroxy, and methoxy metabolites of environmentally most relevant PCBs. This involves semi-preparative enantioselective HPLC separation to obtain pure atropisomers from synthesized PCB metabolite standards, their configuration estimation using the electronic circular dichroism (UV-CD) method and the determination / confirmation of these absolute configurations applying the combined vibrational circular dichroism (VCD) / ab initio approach. The following substances have been investigated: 4-HO-, 4-MeO-, 4-MeS-, 4-MeSO2-, 3-MeS- and 3-MeSO{sub 2}-CB149.

Vibrational and electronic circular dichroism as powerful tools for the conformational analysis of cationic antimicrobial peptides

Czech Academy of Sciences Publication Activity Database

Kocourková, L.; Novotná, P.; Šťovíčková-Habartová, L.; Čujová, Sabína; Čeřovský, Václav; Urbanová, M.; Setnička, V.

2016-01-01

Roč. 147, č. 8 (2016), s. 1439-1445 ISSN 0026-9247 Institutional support: RVO:61388963 Keywords : conformation * circular dichroism * antimicrobial peptides * liposomes * infrared spectroscopy Subject RIV: CB - Analytical Chemistry, Separation Impact factor: 1.282, year: 2016

Optical absorption and magnetic circular dichroism spectra of thiouracils: a quantum mechanical study in solution

DEFF Research Database (Denmark)

Martínez-Fernández, L.; Fahleson, Tobias; Norman, Patrick

2017-01-01

The excited electronic states of 2-thiouracil, 4-thiouracil and 2,4-dithiouracil, the analogues of uracil where the carbonyl oxygens are substituted by sulphur atoms, have been investigated by computing the magnetic circular dichroism (MCD) and one-photon absorption (OPA) spectra at the time-depe...

Interpretation of synchrotron radiation circular dichroism spectra of anionic, cationic, and zwitterionic dialanine forms

Czech Academy of Sciences Publication Activity Database

Šebek, Jiří; Gyurcsik, B.; Šebestík, Jaroslav; Kejík, Z.; Bednárová, Lucie; Bouř, Petr

2007-01-01

Roč. 111, č. 14 (2007), s. 2750-2760 ISSN 1089-5639 R&D Projects: GA ČR GA203/06/0420; GA AV ČR IAA400550702 Institutional research plan: CEZ:AV0Z40550506 Keywords : synchrotron radiation * circular dichroism * TD DFT Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.918, year: 2007

Probing electronic coupling between adenine bases in RNA strands from synchrotron radiation circular dichroism experiments

DEFF Research Database (Denmark)

Nielsen, Lisbeth Munksgård; Hoffmann, Søren Vrønning; Nielsen, Steen Brøndsted

2012-01-01

Circular dichroism spectra (176–330 nm) of RNA adenine oligomers, (rA)n (n = 1–10, 12, 15, and 20), reveal electronic coupling between two bases in short strands. The number of interacting bases in long strands is more and larger than that reported previously for the corresponding DNA strands....

Measurement of electron-spin transports in GaAs quantum wells using a transmission-grating-sampled circular dichroism absorption spectroscopy

International Nuclear Information System (INIS)

Yu, Hua-Liang; Fang, Shaoyin; Wen, Jinhui; Lai, Tianshu

2014-01-01

A transmission-grating-sampled circular dichroism absorption spectroscopy (TGS-CDAS) and its theoretical model are developed sensitively to measure decay dynamics of a transient spin grating (TSG). A binary transmission grating with the same period as TSG is set behind TSG. It allows only a same small part of each period in TSG measured by circular dichroism absorption effect of a probe. In this way, the zero average of spin-dependent effects measured over a whole period in TSG is avoided so that TGS-CDAS has a high sensitivity to spin evolution in TSG. Spin transport experiments are performed on GaAs/AlGaAs quantum wells. Experimental results prove the feasibility and reliability of TGS-CDAS

A computational protocol for the study of circularly polarized phosphorescence and circular dichroism in spin-forbidden absorption

DEFF Research Database (Denmark)

Kaminski, Maciej; Cukras, Janusz; Pecul, Magdalena

2015-01-01

We present a computational methodology to calculate the intensity of circular dichroism (CD) in spinforbidden absorption and of circularly polarized phosphorescence (CPP) signals, a manifestation of the optical activity of the triplet–singlet transitions in chiral compounds. The protocol is based...

Towards an exact theory of linear absorbance and circular dichroism of pigment-protein complexes: Importance of non-secular contributions

International Nuclear Information System (INIS)

Dinh, Thanh-Chung; Renger, Thomas

2015-01-01

A challenge for the theory of optical spectra of pigment-protein complexes is the equal strength of the pigment-pigment and the pigment-protein couplings. Treating both on an equal footing so far can only be managed by numerically costly approaches. Here, we exploit recent results on a normal mode analysis derived spectral density that revealed the dominance of the diagonal matrix elements of the exciton-vibrational coupling in the exciton state representation. We use a cumulant expansion technique that treats the diagonal parts exactly, includes an infinite summation of the off-diagonal parts in secular and Markov approximations, and provides a systematic perturbative way to include non-secular and non-Markov corrections. The theory is applied to a model dimer and to chlorophyll (Chl) a and Chl b homodimers of the reconstituted water-soluble chlorophyll-binding protein (WSCP) from cauliflower. The model calculations reveal that the non-secular/non-Markov effects redistribute oscillator strength from the strong to the weak exciton transition in absorbance and they diminish the rotational strength of the exciton transitions in circular dichroism. The magnitude of these corrections is in a few percent range of the overall signal, providing a quantitative explanation of the success of time-local convolution-less density matrix theory applied earlier. A close examination of the optical spectra of Chl a and Chl b homodimers in WSCP suggests that the opening angle between Q y transition dipole moments in Chl b homodimers is larger by about 9 ∘ than for Chl a homodimers for which a crystal structure of a related WSCP complex exists. It remains to be investigated whether this change is due to a different mutual geometry of the pigments or due to the different electronic structures of Chl a and Chl b

Towards an exact theory of linear absorbance and circular dichroism of pigment-protein complexes: Importance of non-secular contributions

Energy Technology Data Exchange (ETDEWEB)

Dinh, Thanh-Chung; Renger, Thomas, E-mail: thomas.renger@jku.at [Institut für Theoretische Physik, Johannes Kepler University Linz, Altenberger Str. 69, 4040 Linz (Austria)

2015-01-21

A challenge for the theory of optical spectra of pigment-protein complexes is the equal strength of the pigment-pigment and the pigment-protein couplings. Treating both on an equal footing so far can only be managed by numerically costly approaches. Here, we exploit recent results on a normal mode analysis derived spectral density that revealed the dominance of the diagonal matrix elements of the exciton-vibrational coupling in the exciton state representation. We use a cumulant expansion technique that treats the diagonal parts exactly, includes an infinite summation of the off-diagonal parts in secular and Markov approximations, and provides a systematic perturbative way to include non-secular and non-Markov corrections. The theory is applied to a model dimer and to chlorophyll (Chl) a and Chl b homodimers of the reconstituted water-soluble chlorophyll-binding protein (WSCP) from cauliflower. The model calculations reveal that the non-secular/non-Markov effects redistribute oscillator strength from the strong to the weak exciton transition in absorbance and they diminish the rotational strength of the exciton transitions in circular dichroism. The magnitude of these corrections is in a few percent range of the overall signal, providing a quantitative explanation of the success of time-local convolution-less density matrix theory applied earlier. A close examination of the optical spectra of Chl a and Chl b homodimers in WSCP suggests that the opening angle between Q{sub y} transition dipole moments in Chl b homodimers is larger by about 9{sup ∘} than for Chl a homodimers for which a crystal structure of a related WSCP complex exists. It remains to be investigated whether this change is due to a different mutual geometry of the pigments or due to the different electronic structures of Chl a and Chl b.

Dichroism, chirality, and polarization eigenstates in Babinet nanoslot-dimer membrane metamaterials

Science.gov (United States)

Zhukovsky, Sergei V.; Chigrin, Dmitry N.; Kremers, Christian; Lavrinenko, Andrei V.

2013-11-01

We present a detailed theoretical description of the optical properties of planar metamaterials comprising a metal membrane patterned with openings (microslots) arranged in closely located couples (dimers). Using the covariant coupled-dipole approach, the effective material tensors of such a metamaterial are recovered, and contributions responsible for elliptical dichroism and optical activity are identified. Polarization conversion properties of II-shaped and V-shaped dimers are determined and explained in terms of elliptically polarized eigenmodes of the metamaterial. Good agreement with direct numerical simulations is demonstrated. The results obtained are promising for the design of thin-film frequency selective polarization shapers for terahertz waves.

Plications of extended ultra-violet circular dichroism spectroscopy in biology and medicine.

Science.gov (United States)

Jones, Gareth R; Clarke, David T

2004-01-01

Deep ultra-violet circular dichroism is fast becoming an important technique in structural biology. The exponential increase in the number of protein structures deposited in the Protein Data Bank together with programs that extract protein secondary structure from atomic coordinates and the advancement of the software to analyse circular dichroic spectra, have revolutionised the technique. In addition, the extended short wavelength data afforded by synchrotron radiation is set to have a major impact on the development of the area. We have selected three diverse areas of research and development in the biomedical sciences to illustrate the ubiquity of the technique for future applications in the area of biomedical research. For example, the high flux of synchrotron radiation has provided a gold standard for the assay of the lipoprotein HDL in serum which has been proven to reverse the effects of coronary heart disease. In a second example, the high flux of synchrotron radiation enables the recording of millisecond data during the conformational changes in proteins over their spectrum, mapping out changes to protein secondary structure and thus providing absolute structural measurements in the millisecond time regime. In the third example, subtle conformational changes are interpreted from the extended CD spectra on protein drug binding, distinguishing between induced binding effects and the conformational changes in the target protein. The strengths and weaknesses of extended ultra-violet circular dichroism using synchrotron radiation are discussed using these examples as a template.

X-ray magnetic circular dichroism and hard X-ray photoelectron spectroscopy of tetragonal Mn72Ge28 epitaxial thin film

Science.gov (United States)

Kim, Jinhyeok; Mizuguchi, Masaki; Inami, Nobuhito; Ueno, Tetsuro; Ueda, Shigenori; Takanashi, Koki

2018-04-01

An epitaxially grown Mn72Ge28 film with a tetragonal crystal structure was fabricated. It was clarified that the film had a perpendicular magnetization and a high perpendicular magnetic anisotropy energy of 14.3 Merg/cm3. The electronic structure was investigated by X-ray magnetic circular dichroism and hard X-ray photoelectron spectroscopy. The obtained X-ray magnetic circular dichroism spectrum revealed that the Mn orbital magnetic moment governed the magnetocrystalline anisotropy of the Mn72Ge28 film. A doublet structure was observed for the Mn 2p3/2 peak of hard X-ray photoelectron spectrum, indicating the spin exchange interaction between the 2p core-hole and 3d valence electrons.

Bright circularly polarized soft X-ray high harmonics for X-ray magnetic circular dichroism.

Science.gov (United States)

Fan, Tingting; Grychtol, Patrik; Knut, Ronny; Hernández-García, Carlos; Hickstein, Daniel D; Zusin, Dmitriy; Gentry, Christian; Dollar, Franklin J; Mancuso, Christopher A; Hogle, Craig W; Kfir, Ofer; Legut, Dominik; Carva, Karel; Ellis, Jennifer L; Dorney, Kevin M; Chen, Cong; Shpyrko, Oleg G; Fullerton, Eric E; Cohen, Oren; Oppeneer, Peter M; Milošević, Dejan B; Becker, Andreas; Jaroń-Becker, Agnieszka A; Popmintchev, Tenio; Murnane, Margaret M; Kapteyn, Henry C

2015-11-17

We demonstrate, to our knowledge, the first bright circularly polarized high-harmonic beams in the soft X-ray region of the electromagnetic spectrum, and use them to implement X-ray magnetic circular dichroism measurements in a tabletop-scale setup. Using counterrotating circularly polarized laser fields at 1.3 and 0.79 µm, we generate circularly polarized harmonics with photon energies exceeding 160 eV. The harmonic spectra emerge as a sequence of closely spaced pairs of left and right circularly polarized peaks, with energies determined by conservation of energy and spin angular momentum. We explain the single-atom and macroscopic physics by identifying the dominant electron quantum trajectories and optimal phase-matching conditions. The first advanced phase-matched propagation simulations for circularly polarized harmonics reveal the influence of the finite phase-matching temporal window on the spectrum, as well as the unique polarization-shaped attosecond pulse train. Finally, we use, to our knowledge, the first tabletop X-ray magnetic circular dichroism measurements at the N4,5 absorption edges of Gd to validate the high degree of circularity, brightness, and stability of this light source. These results demonstrate the feasibility of manipulating the polarization, spectrum, and temporal shape of high harmonics in the soft X-ray region by manipulating the driving laser waveform.

Circular Dichroism of G-Quadruplex: A Laboratory Experiment for the Study of Topology and Ligand Binding

Science.gov (United States)

Carvalho, Josue´; Queiroz, João A.; Cruz, Carla

2017-01-01

Circular dichroism (CD) has emerged as one of the standard biophysical techniques for the study of guaninequadruplex (G4) folding, cation effect, and ligand binding. The utility of this technique is based on its robustness, ease of use, and requirement of only small quantities of nucleic acid. This experiment is also extendable to the classroom…

Sensing site-specific structural characteristics and chirality using vibrational circular dichroism of isotope labeled peptides.

Science.gov (United States)

Keiderling, Timothy A

2017-12-01

Isotope labeling has a long history in chemistry as a tool for probing structure, offering enhanced sensitivity, or enabling site selection with a wide range of spectroscopic tools. Chirality sensitive methods such as electronic circular dichroism are global structural tools and have intrinsically low resolution. Consequently, they are generally insensitive to modifications to enhance site selectivity. The use of isotope labeling to modify vibrational spectra with unique resolvable frequency shifts can provide useful site-specific sensitivity, and these methods have been recently more widely expanded in biopolymer studies. While the spectral shifts resulting from changes in isotopic mass can provide resolution of modes from specific parts of the molecule and can allow detection of local change in structure with perturbation, these shifts alone do not directly indicate structure or chirality. With vibrational circular dichroism (VCD), the shifted bands and their resultant sign patterns can be used to indicate local conformations in labeled biopolymers, particularly if multiple labels are used and if their coupling is theoretically modeled. This mini-review discusses selected examples of the use of labeling specific amides in peptides to develop local structural insight with VCD spectra. © 2017 Wiley Periodicals, Inc.

Synthesis and vibrational circular dichroism of enantiopure chiral oxorhenium(V) complexes containing the hydrotris(1-pyrazolyl)borate ligand

DEFF Research Database (Denmark)

Lassen, Peter Rygaard

2006-01-01

The infrared and vibrational circular dichroism (VCD) spectra of six chiral oxorhenium(V) complexes, bearing a hydrotris(1-pyrazolyl)borate (Tp) ligand, have been investigated. These complexes are promising candidates for observation of parity violation (symmetry breaking due to the weak nuclear...

Circular magnetic dichroism of the Fa center adsorption in KCl doped with Li and Na

International Nuclear Information System (INIS)

Baldacchini, G.; Botti, S.; Grassano, U.M.

1990-01-01

The spin-orbit structure of F A in KCl:Li and KCl:Na have been studied by means of the magnetic circular dichroism. Due to their C 4V , symmetry the F A centers have two different spin-orbit parameters, Δ * and Δ * , which only in the KCl:Li case follow the relation: Δ * F A centers have been determined using the method of moment

Origin of DNA-Induced Circular Dichroism in a Minor-Groove Binder.

Science.gov (United States)

Holmgaard List, Nanna; Knoops, Jérémie; Rubio-Magnieto, Jenifer; Idé, Julien; Beljonne, David; Norman, Patrick; Surin, Mathieu; Linares, Mathieu

2017-10-25

Induced circular dichroism (ICD) of DNA-binding ligands is well known to be strongly influenced by the specific mode of binding, but the relative importance of the possible mechanisms has remained undetermined. With a combination of molecular dynamics simulations, CD response calculations, and experiments on an AT-sequence, we show that the ICD of minor-groove-bound 4',6-diamidino-2-phenylindole (DAPI) originates from an intricate interplay between the chiral imprint of DNA, off-resonant excitonic coupling to nucleobases, charge-transfer, and resonant excitonic coupling between DAPIs. The significant contributions from charge-transfer and the chiral imprint to the ICD demonstrate the inadequacy of a standard Frenkel exciton theory of the DAPI-DNA interactions.

Birefringence and dichroism of poly(vinyl-alcohol) foils containing phthalazinium ylids

Science.gov (United States)

Rogojanu, Alina; Dascalu, Carmen Felicia; Zelinschi, Beatrice Carmen; Caprosu, Maria; Dorohoi, Dana Ortansa

2011-10-01

Pure and colored with phthalazinium ylids poly(vinyl-alcohol) (PVA) foils were stretched under gentile heating. The birefringence of the thin foils was determined with a Babinet compensator standardized for yellow radiation of a Sodium lamp. The determined birefringence of the colored PVA foils is higher than that of the pure PVA foils. This fact indicates that the phthalazinium ylids facilitate the increase in the anisotropy of the stretched foils. The visible absorption electronic band of phthalazinium ylids was used to estimate the dichroic ratio and the degree of order of the ylid molecules in the stretched PVA foils. An increase in dichroism and birefringence with the degree of stretching has been evidenced for uncolored and colored PVA foils.

Vacuum-ultraviolet circular dichroism of amino acids as revealed by synchrotron radiation spectrophotometer

International Nuclear Information System (INIS)

Matsuo, Koichi; Matsushima, Yosuke; Fukuyama, Takayuki; Gekko, Kunihiko; Senba, Shinya

2002-01-01

We succeeded in constructing a vacuum-ultraviolet circular dichroism (VUVCD) spectrophotometer with a small-scale synchrotron radiation source (0.7 GeV) at Hiroshima Synchrotron Radiation Center (HiSOR). This VUVCD system revealed for the first time the CD spectra of amino acids in aqueous media in the 310-140 nm region under high vacuum. These data, which cannot be observed by any types of existing CD spectrophotometers, now open a new field in the structural analysis of biomaterials on a basis of the higher energy transition of chromophores. (author)

Effect of Coulomb interaction on the X-ray magnetic circular dichroism spin sum rule in rare earths

NARCIS (Netherlands)

Teramura, Y; Tanaka, A; Thole, BT; Jo, T

A deviation from the spin sum rule, which relates the integrated intensity of the X-ray magnetic circular dichroism (MCD) signal to the expectation value of the spin operator S-z ((S-z)), is numerically calculated in the case of the 3d --> 4f absorption for rare earths from the trivalent Ce to Tm.

Crystal field multiplet calculations and the Magnetic circular dichroism of CrO2 in Resonant inelastic Xray scattering

NARCIS (Netherlands)

Zimmermann, P.

2018-01-01

X-ray spectroscopy is an effective tool to investigate the properties of a broad range of systems. With the advent of modern light sources and high resolution detection techniques, the X-ray Magnetic Circular Dichroism has since its early days evolved into a powerful method to study the magnetic

MICROFLUIDIC MIXERS FOR THE INVESTIGATION OF PROTEIN FOLDING USING SYNCHROTRON RADIATION CIRCULAR DICHROISM SPECTROSCOPY

International Nuclear Information System (INIS)

Kane, A; Hertzog, D; Baumgartel, P; Lengefeld, J; Horsley, D; Schuler, B; Bakajin, O

2006-01-01

The purpose of this study is to design, fabricate and optimize microfluidic mixers to investigate the kinetics of protein secondary structure formation with Synchrotron Radiation Circular Dichroism (SRCD) spectroscopy. The mixers are designed to rapidly initiate protein folding reaction through the dilution of denaturant. The devices are fabricated out of fused silica, so that they are transparent in the UV. We present characterization of mixing in the fabricated devices, as well as the initial SRCD data on proteins inside the mixers

Measuring circular dichroism in a capillary cell using the b23 synchrotron radiation CD beamline at diamond light source.

Science.gov (United States)

Jávorfi, Tamás; Hussain, Rohanah; Myatt, Daniel; Siligardi, Giuliano

2010-01-01

Synchrotron radiation circular dichroism (SRCD) is a well-established method in structural biology. The first UV-VIS beamline dedicated to circular dichroism at Diamond Light Source, a third generation synchrotron facility in South Oxfordshire, has recently become operational and it is now available for the user community. Herein we present an important application of SRCD: the CD measurement of protein solutions in fused silica rectangular capillary cells. This was achieved without the use of any lens between the photoelastic modulator and the photomultiplier tube detectors by exploiting the high photon flux of the collimated beam that can be as little as half a millimeter squared. Measures to minimize or eliminate vacuum-UV protein denaturation effects are discussed. The CD spectra measured in capillaries is a proof of principle to address CD measurements in microdevice systems using the new B23 SRCD beamline. © 2010 Wiley-Liss, Inc.

Enhanced Circular Dichroism of Gold Bilayered Slit Arrays Embedded with Rectangular Holes.

Science.gov (United States)

Zhang, Hao; Wang, Yongkai; Luo, Lina; Wang, Haiqing; Zhang, Zhongyue

2017-01-01

Gold bilayered slit arrays with rectangular holes embedded into the metal surface are designed to enhance the circular dichroism (CD) effect of gold bilayered slit arrays. The rectangular holes in these arrays block electric currents and generate localized surface plasmons around these holes, thereby strengthening the CD effect. The CD enhancement factor depends strongly on the rotational angle and the structural parameters of the rectangular holes; this factor can be enhanced further by drilling two additional rectangular holes into the metal surfaces of the arrays. These results help facilitate the design of chiral structures to produce a strong CD effect and large electric fields.

Large circular dichroism and optical rotation in titanium doped chiral silver nanorods

Energy Technology Data Exchange (ETDEWEB)

Titus, Jitto; Perera, A.G. Unil [Department of Physics and Astronomy, Optoelectronics Laboratory, GSU, Atlanta, GA (United States); Larsen, George; Zhao, Yiping [Department of Physics and Astronomy, Nanolab, UGA, Athens, GA (United States)

2016-10-15

The circular dichroism of titanium-doped silver chiral nanorod arrays grown using the glancing angle deposition (GLAD) method is investigated in the visible and near infrared ranges using transmission ellipsometry and spectroscopy. These films are found to have significant circular polarization effects across broad ranges of the visible to NIR spectrum, including large values for optical rotation. The characteristics of these circular polarization effects are strongly influenced by the morphology of the deposited arrays. Thus, the morphological control of the optical activity in these nanostructures demonstrates significant optimization capability of the GLAD technique for fabricating chiral plasmonic materials. (copyright 2016 by WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

Interpretation of magnetic circular dichroism of X-ray emission spectra

International Nuclear Information System (INIS)

Takayama, Yasuhiro; Yoshida, Tetsuo; Nakamura, Satoshi; Sasaki, Naoya; Ishii, Hiroyoshi; Miyahara, Tsuneaki

2006-01-01

We have measured the dependence of the magnetic circular dichroism (MCD) of the X-ray emission spectra (XES) on the temperature and incident angle for a Gd thin film. The energy of the incident photon for the XES was 138.25eV, which corresponded to the resonant excitation to the 8 D 9/2 intermediate state. The dependence of the observed MCD on the temperature and incident angle was quite different from that of the magnetic moment estimated with a SQUID magnetometer. By considering the reflection, saturation effect, self-absorption effect and magnetic anisotropy of the thin film, the agreement of the two behaviors was considerably improved. This result shows that the revisions of the MCD of the XES are extremely important for the quantitative estimation of the magnetic moment from the MCD of the XES. (author)

Magnetic dichroism in photoemission: a new element-specific magnetometer with atomic-layer resolution

International Nuclear Information System (INIS)

Starke, K.; Arenholz, E.; Kaindl, G.

1998-01-01

Full text: Magnetic coupling in layered metallic structures has become a key issue in thin-film magnetism since the observation of oscillatory exchange coupling across non-ferromagnetic spacer layers. Although this phenomenon was discovered in rare earths (RE) superlattices, mostly transition-metal systems have been studied and are now applied in data-storage industry. An understanding of the coupling mechanisms has been reached after a fabrication of high-quality interfaces became possible. It allowed, in particular, the experimental finding of induced ferromagnetic order in 'nonmagnetic' atomic layers near an interface, using element-specific probes such as magnetic circular dichroism in x-ray absorption. - In layered RE systems, by contrast, the well known intermiscibility has prevented a preparation of atomically sharp interfaces, and all RE superlattices studied so far showed interdiffusion zones of several atomic layers. In the present overview, we report the first fabrication of atomically flat heteromagnetic RE interfaces, their structural characterization and their magnetic analysis using magnetic dichroism in photoemission (MDPE). This new tool gives access to the magnetization of individual atomic layers near interfaces in favourite cases. Merits of MDPE as a magnetometer are demonstrated at the example of Eu/Gd(0001), where chemical shifts of core-level photoemission lines allow to spectroscopically separate up to four different atomic layers. The high surface sensitivity of MDPE, together with the well known dependence of the core-level binding energies on the coordination number of the photo emitting atom, opens the door to future site-specific studies of magnetism in sub-monolayer systems such as 'nanowires'

Ab initio calculations of anharmonic vibrational circular dichroism intensities of trans-2,3-dideuteriooxirane

DEFF Research Database (Denmark)

Bak, KL; Bludsky, O.; Jorgensen, P

1995-01-01

A priori theory is derived for anharmonic calculations of vibrational circular dichroism (VCD). The anharmonic VCD expression is gauge origin independent and reduce to the magnetic field perturbation theory expression in the double-harmonic approximation. The theory has been implemented using...... for the atomic axial tensors and using second-order Moller-Plesset theory for the atomic polar tensors and the force fields, The changes of the vibrational rotatory strengths from anharmonicities are small, and do not explain the previously observed large discrepancies between the double-harmonic results...

TD-DFT Investigation of the Magnetic Circular Dichroism Spectra of Some Purine and Pyrimidine Bases of Nucleic Acids

DEFF Research Database (Denmark)

Fahleson, Tobias; Kauczor, Joanna; Norman, Patrick

2015-01-01

We present a computational study of the magnetic circular dichroism (MCD) spectra in the 200–300 nm wavelength region of purine and its derivative hypoxanthine, as well as of the pyrimidine bases of nucleic acids uracil, thymine, and cytosine, using the B3LYP and CAM–B3LYP functionals. Solvent...

Assignment of absolute stereostructures through quantum mechanics electronic and vibrational circular dichroism calculations.

Science.gov (United States)

Dai, Peng; Jiang, Nan; Tan, Ren-Xiang

2016-01-01

Elucidation of absolute configuration of chiral molecules including structurally complex natural products remains a challenging problem in organic chemistry. A reliable method for assigning the absolute stereostructure is to combine the experimental circular dichroism (CD) techniques such as electronic and vibrational CD (ECD and VCD), with quantum mechanics (QM) ECD and VCD calculations. The traditional QM methods as well as their continuing developments make them more applicable with accuracy. Taking some chiral natural products with diverse conformations as examples, this review describes the basic concepts and new developments of QM approaches for ECD and VCD calculations in solution and solid states.

Combining sequence-based prediction methods and circular dichroism and infrared spectroscopic data to improve protein secondary structure determinations

Directory of Open Access Journals (Sweden)

Lees Jonathan G

2008-01-01

Full Text Available Abstract Background A number of sequence-based methods exist for protein secondary structure prediction. Protein secondary structures can also be determined experimentally from circular dichroism, and infrared spectroscopic data using empirical analysis methods. It has been proposed that comparable accuracy can be obtained from sequence-based predictions as from these biophysical measurements. Here we have examined the secondary structure determination accuracies of sequence prediction methods with the empirically determined values from the spectroscopic data on datasets of proteins for which both crystal structures and spectroscopic data are available. Results In this study we show that the sequence prediction methods have accuracies nearly comparable to those of spectroscopic methods. However, we also demonstrate that combining the spectroscopic and sequences techniques produces significant overall improvements in secondary structure determinations. In addition, combining the extra information content available from synchrotron radiation circular dichroism data with sequence methods also shows improvements. Conclusion Combining sequence prediction with experimentally determined spectroscopic methods for protein secondary structure content significantly enhances the accuracy of the overall results obtained.

Interaction of fisetin with human serum albumin by fluorescence, circular dichroism spectroscopy and DFT calculations: binding parameters and conformational changes

Energy Technology Data Exchange (ETDEWEB)

Matei, Iulia; Ionescu, Sorana [Department of Physical Chemistry, Faculty of Chemistry, University of Bucharest, Bd. Regina Elisabeta 4-12, 030018 Bucharest (Romania); Hillebrand, Mihaela, E-mail: mihh@gw-chimie.math.unibuc.ro [Department of Physical Chemistry, Faculty of Chemistry, University of Bucharest, Bd. Regina Elisabeta 4-12, 030018 Bucharest (Romania)

2011-08-15

The interaction between fisetin, an antioxidant and neuroprotective flavonoid, and human serum albumin (HSA) is investigated by means of fluorescence (steady-state, synchronous, time-resolved) and circular dichroism (CD) spectroscopy. The formation of a 1:1 complex with a constant of about 10{sup 5} M{sup -1} was evidenced. Foerster's resonance energy transfer and competitive binding with site markers warfarin and ibuprofen were considered and discussed. Changes in the CD band of HSA indicate a decrease in the {alpha}-helix content upon binding. An induced CD signal for bound fisetin was observed and rationalized in terms of density functional theory calculations. - Highlights: > Fisetin-BSA system was studied by fluorescence spectroscopy. > Binding parameters, association constant and number of sites were estimated. > Binding site of fisetin was identified by competitive experiments. > Conformational changes in HSA and fisetin were evidenced by circular dichroism. > TDDFT calculated CD spectra supported the experimental data.

Vacuum-ultraviolet circular dichroism spectrophotometer using synchrotron radiation

International Nuclear Information System (INIS)

Matsuo, K.; Fukuyama, T.; Yonehara, R.; Namatame, H.; Taniguchi, M.; Gekko, K.

2005-01-01

We have constructed a vacuum-ultraviolet circular dichroism (VUVCD) spectrophotometer using a synchrotron radiation and an assembled-type MgF 2 cell endurable under a high vacuum, to measure the CD spectra of biomaterials in aqueous solutions from 310 to 140 nm. To avoid the absorption of light by air and water vapor, all optical devices of the spectrophotometer were set up under a high vacuum (10 -4 Pa). A path length of the optical cell can be adjusted by various Teflon spacers in the range from 1.3 to 50 μm and its temperature can be controlled to an accuracy of ±1 deg. C over the range from -30 to 70 deg. C by a temperature-control unit using a Peltier thermoelectric element. The performance of the spectrophotometer and the optical cell constructed was tested by measuring the CD spectra of ammonium d-camphor-10-sulfonate, D- and L-isomers of amino acids, and myoglobin in aqueous solutions. The spectra obtained demonstrate that the optical system and the sample cell constructed operate normally under a high vacuum and provide useful information on the structure of biomolecules based on the higher energy chromophores

Determination of the absolute configurations of natural products via density functional theory calculations of optical rotation, electronic circular dichroism, and vibrational circular dichroism: the cytotoxic sesquiterpene natural products quadrone, suberosenone, suberosanone, and suberosenol A acetate.

Science.gov (United States)

Stephens, P J; McCann, D M; Devlin, F J; Smith, A B

2006-07-01

The determination of the absolute configurations (ACs) of chiral molecules using the chiroptical techniques of optical rotation (OR), electronic circular dichroism (ECD), and vibrational circular dichroism (VCD) has been revolutionized by the development of density functional theory (DFT) methods for the prediction of these properties. Here, we demonstrate the significance of these advances for the stereochemical characterization of natural products. Time-dependent DFT (TDDFT) calculations of the specific rotations, [alpha](D), of four cytotoxic natural products, quadrone (1), suberosenone (2), suberosanone (3), and suberosenol A acetate (4), are used to assign their ACs. TDDFT calculations of the ECD of 1 are used to assign its AC. The VCD spectrum of 1 is reported and also used, together with DFT calculations, to assign its AC. The ACs of 1 derived from its [alpha](D), ECD, and VCD are identical and in agreement with the AC previously determined via total synthesis. The previously undetermined ACs of 2-4, derived from their [alpha](D) values, have absolute configurations of their tricyclic cores identical to that of 1. Further studies of the ACs of these molecules using ECD and, especially, VCD are recommended to establish more definitively this finding. Our studies of the OR, ECD, and VCD of quadrone are the first to utilize DFT calculations of all three properties for the determination of the AC of a chiral natural product molecule.

Intrinsic transmission magnetic circular dichroism spectra of GaMnAs

Science.gov (United States)

Terada, Hiroshi; Ohya, Shinobu; Tanaka, Masaaki

2018-03-01

Transmission magnetic circular dichroism (MCD) spectroscopy has been widely used to reveal the spin-dependent band structure of ferromagnetic semiconductors. In these previous studies, some band pictures have been proposed from the spectral shapes observed in transmission MCD; however, extrinsic signals originating from optical interference have not been appropriately considered. In this study, we calculate the MCD spectra taking into account the optical interference of the layered structure of samples and show that the spectral shape of MCD is strongly influenced by optical interference. To correctly understand the transmission MCD, we also calculate the intrinsic MCD spectra of GaMnAs that are not influenced by the optical interference. The spectral shape of the intrinsic MCD can be explained by the characteristic band structure of GaMnAs, that is, the spin-polarized valence band and the impurity band existing above the valence band top.

Time-resolved circular dichroism: Application to the study of conformal changes in biomolecules

Science.gov (United States)

Hache, F.

2010-06-01

Circular dichroism (CD) is known to be a very sensitive probe of the conformation of molecules and biomolecules. It is therefore tempting to implement CD in a pump-probe experiment in order to measure ultrarapid conformational changes which occur in photochemical processes. We present two technical developments of such time-resolved CD experiments. The first one relies on the modulation of the probe polarization from left to right circular whereas the second one measures the pump-induced ellipticity of the probe with a Babinet-Soleil compensator. Some applications are described and extension of these techniques towards the study of elementary protein folding processes is discussed.

Time-resolved circular dichroism: Application to the study of conformal changes in biomolecules

Directory of Open Access Journals (Sweden)

Hache F.

2010-06-01

Full Text Available Circular dichroism (CD is known to be a very sensitive probe of the conformation of molecules and biomolecules. It is therefore tempting to implement CD in a pump-probe experiment in order to measure ultrarapid conformational changes which occur in photochemical processes. We present two technical developments of such time-resolved CD experiments. The first one relies on the modulation of the probe polarization from left to right circular whereas the second one measures the pump-induced ellipticity of the probe with a Babinet-Soleil compensator. Some applications are described and extension of these techniques towards the study of elementary protein folding processes is discussed.

Interaction of fisetin with human serum albumin by fluorescence, circular dichroism spectroscopy and DFT calculations: binding parameters and conformational changes

International Nuclear Information System (INIS)

Matei, Iulia; Ionescu, Sorana; Hillebrand, Mihaela

2011-01-01

The interaction between fisetin, an antioxidant and neuroprotective flavonoid, and human serum albumin (HSA) is investigated by means of fluorescence (steady-state, synchronous, time-resolved) and circular dichroism (CD) spectroscopy. The formation of a 1:1 complex with a constant of about 10 5 M -1 was evidenced. Foerster's resonance energy transfer and competitive binding with site markers warfarin and ibuprofen were considered and discussed. Changes in the CD band of HSA indicate a decrease in the α-helix content upon binding. An induced CD signal for bound fisetin was observed and rationalized in terms of density functional theory calculations. - Highlights: → Fisetin-BSA system was studied by fluorescence spectroscopy. → Binding parameters, association constant and number of sites were estimated. → Binding site of fisetin was identified by competitive experiments. → Conformational changes in HSA and fisetin were evidenced by circular dichroism. → TDDFT calculated CD spectra supported the experimental data.

Structure and Absolute Configuration of Nyasol and Hinokiresinol via Synthesis and Vibrational Circular Dichroism Spectroscopy

DEFF Research Database (Denmark)

Lassen, Peter Rygaard

2005-01-01

The absolute configuration of the norlignan (+)-nyasol was determined to be S by comparison of the experimental vibrational circular dichroism data with first-principle calculations taking into account the eight lowest energy conformations. The established absolute configuration of (+)-nyasol...... enables establishment of the absolute configuration of (-)-hinokiresinol, which is concluded to be S. A total synthesis and resolution of hinokiresinol has been performed to resolve the conflicting reports of the coupling constant of the vinylic protons of the disubstituted double bond in this molecule...

Fe/Rh (100) multilayer magnetism probed by x-ray magnetic circular dichroism

Science.gov (United States)

Tomaz, M. A.; Ingram, D. C.; Harp, G. R.; Lederman, D.; Mayo, E.; O'brien, W. L.

1997-09-01

We report the layer-averaged magnetic moments of both Fe and Rh in sputtered Fe/Rh (100) multilayer thin films as measured by x-ray magnetic circular dichroism. We observe two distinct regimes in these films. The first is characterized by Rh moments of at least 1μB, Fe moments enhanced as much as 30% above bulk, and a bct crystal structure. The second regime is distinguished by sharp declines of both Fe and Rh moments accompanied by a transition to an fct crystal lattice. The demarcation between the two regions is identified as the layer thickness for which both bct and fct phases first coexist, which we term the critical thickness tcrit. We attribute the change in magnetic behavior to the structural transformation.

Magnetic circular dichroism study of electron-irradiation induced defects in InP

International Nuclear Information System (INIS)

Gislason, H.P.

1989-01-01

A strong magnetic circular dichroism (MCD) absorption band centered at 1.07 eV in electron irradiated InP is reported. Temperature and magnetic field dependence of the signal reveal that the centre giving rise to this band is a spin triplet. By simulating neutral and reverse bias conditions of junction measurements through a careful choice of irradiation dose and starting material, the MCD band is shown to have an annealing behaviour closely resembling that of the majority carrier traps which control the Fermi level position in n- and p-type InP. The 1.07 eV MCD band represents the first magneto-optical signal connected with this family of complex irradiation-induced defects in InP. (author) 19 refs., 5 figs., 1 tab

X-ray magnetic circular dichroism used to image magnetic domains

CERN Document Server

Fischer, P; Kalchgruber, R; Schütz, G M; Schmahl, G; Guttmann, P; Bayreuther, G

1999-01-01

A new technique to image magnetic domain structures has been established by the combination of the high resolution transmission X- ray microscope (TXM) at BESSY I based on the zone plate technique with the X-ray magnetic circular $9 dichroism (X-MCD) providing a huge magnetic contrast. A lateral spatial resolution down to 30 nm could be achieved. Basic features of X-MCD are the inherent element- specificity and the potential to gain information on the local spin $9 and orbital moments of the absorbing species applying magneto-optical sum rules. Key results at the Fe L/sub 3,2/ edges of Fe in a layered GdFe system and at the Co L/sub 3/ edge of a PtCo layered system demonstrate the potential of $9 this microscopy. The images can be recorded in varying magnetic fields which allows to study the evolution of magnetic domains within a complete hysteresis loop. (8 refs).

Relativistic effects on magnetic circular dichroism studied by GUHF/SECI method

Science.gov (United States)

Honda, Y.; Hada, M.; Ehara, M.; Nakatsuji, H.; Downing, J.; Michl, J.

2002-04-01

Quasi-relativistic formulation of the Magnetic circular dichroism (MCD) Faraday terms are presented using the generalized unrestricted Hartree-Fock (GUHF)/single excitation configuration interaction (SECI) method combined with the finite perturbation method and applied to the MCD of the three n-σ ∗ states ( 3Q1, 3Q0, 1Q1) of CH 3I. The Faraday B term for the 1Q1 state was 0.1976( Debye) 2( Bohr magneton )/(10 3 cm-1) in the non-relativistic theory, but was dramatically improved by the relativistic effect and became 0.0184 in agreement with the experimental values, 0.014 and 0.0257. This change was mainly due to the one-electron spin-orbit (SO1) term rather than the spin-free relativistic (SFR) and the two-electron spin-orbit (SO2) terms.

Sizeable magnetic circular dichroism of artificially precipitated Co clusters in amorphous carbon

Directory of Open Access Journals (Sweden)

H. S. Hsu

2012-09-01

Full Text Available This study examines sizeable magnetic circular dichroism (MCD in Co(20%-doped amorphous carbon (a-C films. While as-grown films exhibit a non-detectable MCD signal, films that undergo rapid thermal annealing (RTA at 600°C in a vacuum yield broad MCD spectra with a large amplitude of ∼3.9 × 104 deg/cm in saturation field 0.78 T at the σ-σ* gap transition (∼5.5 eV. In such films after RTA, the metastable Co-C bonding is decomposed and suitable Co nanoparticles/a-C interfaces are thus formed. Our results indicate that the large change in MCD is contributed from Co nanoparticles and associated with the spin-dependent electronic structure at the Co/a-C interfaces.

Fano resonance assisting plasmonic circular dichroism from nanorice heterodimers for extrinsic chirality

Science.gov (United States)

Hu, Li; Huang, Yingzhou; Fang, Liang; Chen, Guo; Wei, Hua; Fang, Yurui

2015-11-01

In this work, the circular dichroisms (CD) of nanorice heterodimers consisting of two parallel arranged nanorices with the same size but different materials are investigated theoretically. Symmetry-breaking is introduced by using different materials and oblique incidence to achieve strong CD at the vicinity of Fano resonance peaks. We demonstrate that all Au-Ag heterodimers exhibit multipolar Fano resonances and strong CD effect. A simple quantitative analysis shows that the structure with larger Fano asymmetry factor has stronger CD. The intensity and peak positions of the CD effect can be flexibly tuned in a large range by changing particle size, shape, the inter-particle distance and surroundings. Furthermore, CD spectra exhibit high sensitivity to ambient medium in visible and near infrared regions. Our results here are beneficial for the design and application of high sensitive CD sensors and other related fields.

Chirality sensing of bioactive compounds with amino alcohol unit via circular dichroism.

Science.gov (United States)

Górecki, Marcin; Groszek, Grażyna; Frelek, Jadwiga

2017-10-01

The aim of the present work was to test various chiroptical techniques, including in particular the in situ dirhodium methodology, to assign the absolute configuration of 1,2- and 1,3-amino alcohols. As models, we selected mainly compounds that have both an additional strongly absorbing and interfering chromophoric system and application in medicinal chemistry. Determination of the absolute configuration (AC) of the tested molecules such as cinchona alkaloids, Tamiflu, and others was carried out using a combination of electronic and vibrational circular dichroism (ECD, VCD) spectroscopy. It has been demonstrated that both 1,2- and 1,3-aminol moieties are subject to the same sector rule correlating stereostructure of formed Rh 2 -complex with chiroptical properties, and that the changes in the position of the stereogenic center do not affect its proper use. © 2017 Wiley Periodicals, Inc.

Irreversible denaturation of maltodextrin glucosidase studied by differential scanning calorimetry, circular dichroism, and turbidity measurements.

Science.gov (United States)

Goyal, Megha; Chaudhuri, Tapan K; Kuwajima, Kunihiro

2014-01-01

Thermal denaturation of Escherichia coli maltodextrin glucosidase was studied by differential scanning calorimetry, circular dichroism (230 nm), and UV-absorption measurements (340 nm), which were respectively used to monitor heat absorption, conformational unfolding, and the production of solution turbidity. The denaturation was irreversible, and the thermal transition recorded at scan rates of 0.5-1.5 K/min was significantly scan-rate dependent, indicating that the thermal denaturation was kinetically controlled. The absence of a protein-concentration effect on the thermal transition indicated that the denaturation was rate-limited by a mono-molecular process. From the analysis of the calorimetric thermograms, a one-step irreversible model well represented the thermal denaturation of the protein. The calorimetrically observed thermal transitions showed excellent coincidence with the turbidity transitions monitored by UV-absorption as well as with the unfolding transitions monitored by circular dichroism. The thermal denaturation of the protein was thus rate-limited by conformational unfolding, which was followed by a rapid irreversible formation of aggregates that produced the solution turbidity. It is thus important to note that the absence of the protein-concentration effect on the irreversible thermal denaturation does not necessarily means the absence of protein aggregation itself. The turbidity measurements together with differential scanning calorimetry in the irreversible thermal denaturation of the protein provided a very effective approach for understanding the mechanisms of the irreversible denaturation. The Arrhenius-equation parameters obtained from analysis of the thermal denaturation were compared with those of other proteins that have been reported to show the one-step irreversible thermal denaturation. Maltodextrin glucosidase had sufficiently high kinetic stability with a half-life of 68 days at a physiological temperature (37°C).

The quantitative relationship between structure and polarized spectroscopy in the FMO complex of Prosthecochloris aestuarii: refining experiments and simulations

NARCIS (Netherlands)

Wendling, Markus; Przyjalgowski, Milosz A.; Gülen, Demet; Vulto, Simone I. E.; Aartsma, Thijs J.; van Grondelle, Rienk; van Amerongen, Herbert

2002-01-01

New absorption, linear dichroism (LD) and circular dichroism (CD) measurements at low temperatures on the Fenna-Matthews-Olson complex from Prosthecochloris aestuarii are presented. Furthermore, the anisotropy of fluorescence excitation spectra is measured and used to determine absolute LD spectra,

Tight beta-turns in peptides. DFT-based study of infrared absorption and vibrational circular dichroism for various conformers including solvent effects

Czech Academy of Sciences Publication Activity Database

Kim, J.; Kapitán, Josef; Lakhani, A.; Bouř, Petr; Keiderling, T. A.

2008-01-01

Roč. 119, 1/3 (2008), s. 81-97 ISSN 1432-881X R&D Projects: GA ČR GA203/06/0420 Grant - others:NSF(US) CHE03-16014 Institutional research plan: CEZ:AV0Z40550506 Keywords : peptide beta -turn * density functional theory * infrared absorption * vibrational circular dichroism Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.370, year: 2008

Dichroism and resonant diffraction in x-ray scattering by complex materials

International Nuclear Information System (INIS)

Collins, S P; Lovesey, S W; Balcar, E

2007-01-01

We survey universal concepts that influence dichroism and resonant Bragg diffraction, aiming to reach across the range of scientific disciplines that benefit from x-ray techniques, namely, chemistry, physics, life-sciences, and the science of materials. To this end, we adopt a top down discussion of the aspects of symmetry and concomitant selection rules. Starting from selection rules that can be deduced from the global condition that an observable quantity is unchanged on reversing the directions of both space and time separately, to selection rules that flow from bulk symmetry properties of electrons imposed by elements of a point group or crystal class to, finally, atomic selection rules that emerge from the details of the electronic structure. As a motivation for the latter we discuss, with a new calculation of the x-ray scattering length, E 1-M 1 absorption and scattering events that particularly interest scientists studying the chirality of life. In the main text there is modest use of mathematics, with appropriate details relegated to a few appendices. (topical review)

Azimuthally invariant Mueller-matrix mapping of biological optically anisotropic network

Science.gov (United States)

Ushenko, Yu. O.; Vanchuliak, O.; Bodnar, G. B.; Ushenko, V. O.; Grytsyuk, M.; Pavlyukovich, N.; Pavlyukovich, O. V.; Antonyuk, O.

2017-09-01

A new technique of Mueller-matrix mapping of polycrystalline structure of histological sections of biological tissues is suggested. The algorithms of reconstruction of distribution of parameters of linear and circular dichroism of histological sections liver tissue of mice with different degrees of severity of diabetes are found. The interconnections between such distributions and parameters of linear and circular dichroism of liver of mice tissue histological sections are defined. The comparative investigations of coordinate distributions of parameters of amplitude anisotropy formed by Liver tissue with varying severity of diabetes (10 days and 24 days) are performed. The values and ranges of change of the statistical (moments of the 1st - 4th order) parameters of coordinate distributions of the value of linear and circular dichroism are defined. The objective criteria of cause of the degree of severity of the diabetes differentiation are determined.

Characterization of Glutaredoxin Fe-S Cluster-Binding Interactions Using Circular Dichroism Spectroscopy.

Science.gov (United States)

Albetel, Angela-Nadia; Outten, Caryn E

2018-01-01

Monothiol glutaredoxins (Grxs) with a conserved Cys-Gly-Phe-Ser (CGFS) active site are iron-sulfur (Fe-S) cluster-binding proteins that interact with a variety of partner proteins and perform crucial roles in iron metabolism including Fe-S cluster transfer, Fe-S cluster repair, and iron signaling. Various analytical and spectroscopic methods are currently being used to monitor and characterize glutaredoxin Fe-S cluster-dependent interactions at the molecular level. The electronic, magnetic, and vibrational properties of the protein-bound Fe-S cluster provide a convenient handle to probe the structure, function, and coordination chemistry of Grx complexes. However, some limitations arise from sample preparation requirements, complexity of individual techniques, or the necessity for combining multiple methods in order to achieve a complete investigation. In this chapter, we focus on the use of UV-visible circular dichroism spectroscopy as a fast and simple initial approach for investigating glutaredoxin Fe-S cluster-dependent interactions. © 2018 Elsevier Inc. All rights reserved.

Steady-State Linear and Non-linear Optical Spectroscopy of Organic Chromophores and Bio-macromolecules.

Science.gov (United States)

Marazzi, Marco; Gattuso, Hugo; Monari, Antonio; Assfeld, Xavier

2018-01-01

Bio-macromolecules as DNA, lipid membranes and (poly)peptides are essential compounds at the core of biological systems. The development of techniques and methodologies for their characterization is therefore necessary and of utmost interest, even though difficulties can be experienced due to their intrinsic complex nature. Among these methods, spectroscopies, relying on optical properties are especially important to determine their macromolecular structures and behaviors, as well as the possible interactions and reactivity with external dyes-often drugs or pollutants-that can (photo)sensitize the bio-macromolecule leading to eventual chemical modifications, thus damages. In this review, we will focus on the theoretical simulation of electronic spectroscopies of bio-macromolecules, considering their secondary structure and including their interaction with different kind of (photo)sensitizers. Namely, absorption, emission and electronic circular dichroism (CD) spectra are calculated and compared with the available experimental data. Non-linear properties will be also taken into account by two-photon absorption, a highly promising technique (i) to enhance absorption in the red and infra-red windows and (ii) to enhance spatial resolution. Methodologically, the implications of using implicit and explicit solvent, coupled to quantum and thermal samplings of the phase space, will be addressed. Especially, hybrid quantum mechanics/molecular mechanics (QM/MM) methods are explored for a comparison with solely QM methods, in order to address the necessity to consider an accurate description of environmental effects on spectroscopic properties of biological systems.

Steady-State Linear and Non-linear Optical Spectroscopy of Organic Chromophores and Bio-macromolecules

Directory of Open Access Journals (Sweden)

Marco Marazzi

2018-04-01

Full Text Available Bio-macromolecules as DNA, lipid membranes and (polypeptides are essential compounds at the core of biological systems. The development of techniques and methodologies for their characterization is therefore necessary and of utmost interest, even though difficulties can be experienced due to their intrinsic complex nature. Among these methods, spectroscopies, relying on optical properties are especially important to determine their macromolecular structures and behaviors, as well as the possible interactions and reactivity with external dyes—often drugs or pollutants—that can (photosensitize the bio-macromolecule leading to eventual chemical modifications, thus damages. In this review, we will focus on the theoretical simulation of electronic spectroscopies of bio-macromolecules, considering their secondary structure and including their interaction with different kind of (photosensitizers. Namely, absorption, emission and electronic circular dichroism (CD spectra are calculated and compared with the available experimental data. Non-linear properties will be also taken into account by two-photon absorption, a highly promising technique (i to enhance absorption in the red and infra-red windows and (ii to enhance spatial resolution. Methodologically, the implications of using implicit and explicit solvent, coupled to quantum and thermal samplings of the phase space, will be addressed. Especially, hybrid quantum mechanics/molecular mechanics (QM/MM methods are explored for a comparison with solely QM methods, in order to address the necessity to consider an accurate description of environmental effects on spectroscopic properties of biological systems.

Steady-State Linear and Non-linear Optical Spectroscopy of Organic Chromophores and Bio-macromolecules

Science.gov (United States)

Marazzi, Marco; Gattuso, Hugo; Monari, Antonio; Assfeld, Xavier

2018-04-01

Bio-macromolecules as DNA, lipid membranes and (poly)peptides are essential compounds at the core of biological systems. The development of techniques and methodologies for their characterization is therefore necessary and of utmost interest, even though difficulties can be experienced due to their intrinsic complex nature. Among these methods, spectroscopies, relying on optical properties are especially important to determine their macromolecular structures and behaviors, as well as the possible interactions and reactivity with external dyes – often drugs or pollutants – that can (photo)sensitize the bio-macromolecule leading to eventual chemical modifications, thus damages. In this review, we will focus on the theoretical simulation of electronic spectroscopies of bio-macromolecules, considering their secondary structure and including their interaction with different kind of (photo)sensitizers. Namely, absorption, emission and electronic circular dichroism (CD) spectra are calculated and compared with the available experimental data. Non-linear properties will be also taken into account by two-photon absorption, a highly promising technique (i) to enhance absorption in the red and infra-red windows and (ii) to enhance spatial resolution. Methodologically, the implications of using implicit and explicit solvent, coupled to quantum and thermal samplings of the phase space, will be addressed. Especially, hybrid quantum mechanics/ molecular mechanics (QM/MM) methods are explored for a comparison with solely QM methods, in order to address the necessity to consider an accurate description of environmental effects on spectroscopic properties of biological systems.

Quantitatively analyzing the mechanism of giant circular dichroism in extrinsic plasmonic chiral nanostructures by tracking the interplay of electric and magnetic dipoles.

Science.gov (United States)

Hu, Li; Tian, Xiaorui; Huang, Yingzhou; Fang, Liang; Fang, Yurui

2016-02-14

Plasmonic chirality has drawn much attention because of tunable circular dichroism (CD) and the enhancement for chiral molecule signals. Although various mechanisms have been proposed to explain the plasmonic CD, a quantitative explanation like the ab initio mechanism for chiral molecules, is still unavailable. In this study, a mechanism similar to the mechanisms associated with chiral molecules was analyzed. The giant extrinsic circular dichroism of a plasmonic splitting rectangle ring was quantitatively investigated from a theoretical standpoint. The interplay of the electric and magnetic modes of the meta-structure is proposed to explain the giant CD. We analyzed the interplay using both an analytical coupled electric-magnetic dipole model and a finite element method model. The surface charge distributions showed that the circular current yielded by the splitting rectangle ring causes the ring to behave like a magneton at some resonant modes, which then interact with the electric modes, resulting in a mixing of the two types of modes. The strong interplay of the two mode types is primarily responsible for the giant CD. The analysis of the chiral near-field of the structure shows potential applications for chiral molecule sensing.

Vitamin E Circular Dichroism Studies: Insights into Conformational Changes Induced by the Solvent’s Polarity

Directory of Open Access Journals (Sweden)

Drew Marquardt

2016-12-01

Full Text Available We used circular dichroism (CD to study differences in CD spectra between α-, δ-, and methylated-α-tocopherol in solvents with different polarities. CD spectra of the different tocopherol structures differ from each other in intensity and peak locations, which can be attributed to chromanol substitution and the ability to form hydrogen bonds. In addition, each structure was examined in different polarity solvents using the Reichardt index—a measure of the solvent’s ionizing ability, and a direct measurement of solvent–solute interactions. Differences across solvents indicate that hydrogen bonding is a key contributor to CD spectra at 200 nm. These results are a first step in examining the hydrogen bonding abilities of vitamin E in a lipid bilayer.

Gigantic transverse x-ray magnetic circular dichroism in ultrathin Co in Au/Co/Au(001)

Science.gov (United States)

Koide, T.; Mamiya, K.; Asakura, D.; Osatune, Y.; Fujimori, A.; Suzuki, Y.; Katayama, T.; Yuasa, S.

2014-04-01

Transverse-geometry x-ray magnetic circular dichroism (TXMCD) measurements on Au/Co-staircase/Au(001) reveal the orbital origin of intrinsic in-plane magnetic anisotropy A gigantic TXMCD was successfully observed at the Co L3,2 edges for Co thickness (tC0) in the 2-monolayer regime. A TXMCD-sum-rule analysis shows a remarkable enhancement of an orbital-moment anisotropy (Δmorb) and of an in-plane magnetic dipole moment (m||T). Both Δmorb and m||T exhibit close similarity in tCo dependence, reflecting the in-plane magnetic anisotropy These observations evidence that extremely strong, intrinsic, in-plane magnetic anisotropy originates from the anisotropic orbital part of the wave function, dominating the dipole-dipole-interaction-derived, extrinsic, in-plane magnetic anisotropy.

Stability of some Cactaceae proteins based on fluorescence, circular dichroism, and differential scanning calorimetry measurements.

Science.gov (United States)

Gorinstein, S; Zemser, M; Vargas-Albores, F; Ochoa, J L; Paredes-Lopez, O; Scheler, C; Aksu, S; Salnikow, J

1999-02-01

Characterization of three cactus proteins (native and denatured) from Machaerocereus gummosus (Pitahaya agria), Lophocereu schottii (Garambullo), and Cholla opuntia (Cholla), was based on electrophoretic, fluorescence, CD (circular dichroism), DSC (differential scanning calorimetry), and FT-IR (Fourier transform infrared) measurements. The obtained results of intrinsic fluorescence, DSC, and CD were dissimilar for the three species of cactus, providing evidence of differences in secondary and tertiary structures. Cactus proteins may be situated in the following order corresponding to their relative stability: Machaerocereus gummosus (Pitahaya agria) > Cholla opuntia (Cholla) > Lophocereu schottii (Garambullo). Thermodynamic properties of proteins and their changes upon denaturation (temperature of denaturation, enthalphy, and the number of ruptured hydrogen bonds) were correlated with the secondary structure of proteins and disappearance of alpha-helix.

How and How Much Molecular Conformation Affects Electronic Circular Dichroism: The Case of 1,1-Diarylcarbinols.

Science.gov (United States)

Padula, Daniele; Pescitelli, Gennaro

2018-01-09

Chiroptical spectra such as electronic circular dichroism (ECD) are said to be much more sensitive to conformation than their non-chiroptical counterparts, however, it is difficult to demonstrate such a common notion in a clear-cut way. We run DFT and TDDFT calculations on two closely related 1,1-diarylmethanols which show mirror-image ECD spectra for the same absolute configuration. We demonstrate that the main reason for the different chiroptical response of the two compounds lies in different conformational ensembles, caused by a single hydrogen-to-methyl substitution. We conclude that two compounds, having the same configuration but different conformation, may exhibit mirror-image ECD signals, stressing the importance and impact of conformational factors on ECD spectra.

Zen and the art of dichroic photoemission

Energy Technology Data Exchange (ETDEWEB)

Laan, Gerrit van der, E-mail: gerrit.vanderlaan@diamond.ac.uk

2015-04-15

Highlights: • General theory for angle and spin dependence of dichroic core-level photoemission. • Fundamental spectra give correlation between spin and orbital moments. • Interference term between emission channels results in MLDAD and CDAD. • Core-hole polarization is probed by resonant photoemission. - Abstract: The discovery of magnetic dichroism in photoemission is celebrating its 25th anniversary this year. Here a review of the underlying general theory for the angular and spin dependence of dichroic core-level photoemission is presented using both a single-particle model and a many-body approach. The established methods of angular momentum coupling offer an elegant and powerful way to analyse the magnetic dichroism and spin polarization in photoemission from core and localized valence levels. In the presence of core-valence interactions one can distinguish different fundamental spectra, which via sum rules are related to physical properties described by coupled tensor operators for spin and orbital moments. By separating the angular dependence from the physical information, different geometries can be distinguished to measure the magnetic circular dichroism (MCD), linear dichroism (LD), circular dichroism in the angular dependence (CDAD), and magnetic linear dichroism in the angular dependence (MLDAD). Various ways to probe the core-hole polarization are discussed, such as using the angular dependence, moment analysis of the spectral distribution, and resonant photoemission decay.

In-Situ Measurement of Chirality of Molecules and Molecular Assemblies with Surface Nonlinear Spectroscopy

International Nuclear Information System (INIS)

Wang, Hongfei

2012-01-01

Developments in quantitative measurement and analysis in nonlinear surface spectroscopy, namely, second harmonic generation linear dichroism (SHG-LD) and sum frequency generation vibrational spectroscopy linear dichroism (SFG-VS-LD), provide new opportunities for probing the surface chirality of monolayers and thin films. In this book chapter, the up-to-date theoretical background and experimental methodology, as well as examples and future perspectives on the developments with surface nonlinear spectroscopy in surface chirality studies are to be summarized and outlined for general readers.

Electron magnetic chiral dichroism in CrO2 thin films using monochromatic probe illumination in a transmission electron microscope

International Nuclear Information System (INIS)

Loukya, B.; Zhang, X.; Gupta, A.; Datta, R.

2012-01-01

Electron magnetic chiral dichroism (EMCD) has been studied in CrO 2 thin films (with (100) and (110) growth orientations on TiO 2 substrates) using a gun monochromator in an aberration corrected transmission electron microscope operating at 300 kV. Excellent signal-to-noise ratio is obtained at spatial resolution ∼10 nm using a monochromatic probe as compared to conventional parallel illumination, large area convergent beam electron diffraction and scanning transmission electron microscopy techniques of EMCD. Relatively rapid exposure using mono probe illumination enables collection of EMCD spectra in total of 8–9 min in energy filtered imaging mode for a given Cr L 2,3 energy scan (energy range ∼35 eV). We compared the EMCD signal obtained by extracting the Cr L 2,3 spectra under three beam diffraction geometry of two different reciprocal vectors (namely g=110 and 200) and found that the g=200 vector enables acquisition of excellent EMCD signal from relatively thicker specimen area due to the associated larger extinction distance. Orbital to spin moment ratio has been calculated using EMCD sum rules for 3d elements and dichroic spectral features associated with CrO 2 are compared and discussed with XMCD theoretical spectra. - Highlights: ► Electron magnetic circular dichroism (EMCD) of CrO 2 thin film with two different orientations. ► Improved EMCD signal with Gun monochromator illumination. ► Improved EMCD signal with higher g vector.

Circular dichroism measured on single chlorosomal light-harvesting complexes of green photosynthetic bacteria

KAUST Repository

Furumaki, Shu

2012-12-06

We report results on circular dichroism (CD) measured on single immobilized chlorosomes of a triple mutant of green sulfur bacterium Chlorobaculum tepidum. The CD signal is measured by monitoring chlorosomal bacteriochlorphyll c fluorescence excited by alternate left and right circularly polarized laser light with a fixed wavelength of 733 nm. The excitation wavelength is close to a maximum of the negative CD signal of a bulk solution of the same chlorosomes. The average CD dissymmetry parameter obtained from an ensemble of individual chlorosomes was gs = -0.025, with an intrinsic standard deviation (due to variations between individual chlorosomes) of 0.006. The dissymmetry value is about 2.5 times larger than that obtained at the same wavelength in the bulk solution. The difference can be satisfactorily explained by taking into account the orientation factor in the single-chlorosome experiments. The observed distribution of the dissymmetry parameter reflects the well-ordered nature of the mutant chlorosomes. © 2012 American Chemical Society.

Circular dichroism measured on single chlorosomal light-harvesting complexes of green photosynthetic bacteria

KAUST Repository

Furumaki, Shu; Yabiku, Yu; Habuchi, Satoshi; Tsukatani, Yusuke; Bryant, Donald A.; Vá cha, Martin

2012-01-01

We report results on circular dichroism (CD) measured on single immobilized chlorosomes of a triple mutant of green sulfur bacterium Chlorobaculum tepidum. The CD signal is measured by monitoring chlorosomal bacteriochlorphyll c fluorescence excited by alternate left and right circularly polarized laser light with a fixed wavelength of 733 nm. The excitation wavelength is close to a maximum of the negative CD signal of a bulk solution of the same chlorosomes. The average CD dissymmetry parameter obtained from an ensemble of individual chlorosomes was gs = -0.025, with an intrinsic standard deviation (due to variations between individual chlorosomes) of 0.006. The dissymmetry value is about 2.5 times larger than that obtained at the same wavelength in the bulk solution. The difference can be satisfactorily explained by taking into account the orientation factor in the single-chlorosome experiments. The observed distribution of the dissymmetry parameter reflects the well-ordered nature of the mutant chlorosomes. © 2012 American Chemical Society.

Holographic Reconstruction of Photoelectron Diffraction and Its Circular Dichroism for Local Structure Probing

Science.gov (United States)

Matsui, Fumihiko; Matsushita, Tomohiro; Daimon, Hiroshi

2018-06-01

The local atomic structure around a specific element atom can be recorded as a photoelectron diffraction pattern. Forward focusing peaks and diffraction rings around them indicate the directions and distances from the photoelectron emitting atom to the surrounding atoms. The state-of-the-art holography reconstruction algorithm enables us to image the local atomic arrangement around the excited atom in a real space. By using circularly polarized light as an excitation source, the angular momentum transfer from the light to the photoelectron induces parallax shifts in these diffraction patterns. As a result, stereographic images of atomic arrangements are obtained. These diffraction patterns can be used as atomic-site-resolved probes for local electronic structure investigation in combination with spectroscopy techniques. Direct three-dimensional atomic structure visualization and site-specific electronic property analysis methods are reviewed. Furthermore, circular dichroism was also found in valence photoelectron and Auger electron diffraction patterns. The investigation of these new phenomena provides hints for the development of new techniques for local structure probing.

Quantitative magnetic-moment mapping of a permanent-magnet material by X-ray magnetic circular dichroism nano-spectroscopy

Directory of Open Access Journals (Sweden)

Tetsuro Ueno

2017-05-01

Full Text Available We demonstrate the quantitative mapping of magnetic moments in a permanent-magnet material by X-ray magnetic circular dichroism nano-spectroscopy. An SmCo5 specimen was prepared from the bulk material by using a micro-fabrication technique. Scanning transmission X-ray microscopy images were obtained around the Sm M4,5 absorption edges. By applying the magneto-optical sum rules to these images, we obtained quantitative maps of the orbital and spin magnetic moments as well as their ratio. We found that the magnitudes of the orbital and spin magnetic moments and their ratio do not depend on thickness of the specimen.

Effects of Trehalose on Thermodynamic Properties of Alpha-synuclein Revealed through Synchrotron Radiation Circular Dichroism

Directory of Open Access Journals (Sweden)

Paolo Ruzza

2015-05-01

Full Text Available Many neurodegenerative diseases, including Huntington’s, Alzheimer’s and Parkinson’s diseases, are characterized by protein misfolding and aggregation. The capability of trehalose to interfere with protein misfolding and aggregation has been recently evaluated by several research groups. In the present work, we studied, by means of synchrotron radiation circular dichroism (SRCD spectroscopy, the dose-effect of trehalose on α-synuclein conformation and/or stability to probe the capability of this osmolyte to interfere with α-synuclein’s aggregation. Our study indicated that a low trehalose concentration stabilized α-synuclein folding much better than at high concentration by blocking in vitro α-synuclein’s polymerisation. These results suggested that trehalose could be associated with other drugs leading to a new approach for treating Parkinson’s and other brain-related diseases.

Characterization of dry globular proteins and protein fibrils by synchrotron radiation vacuum UV circular dichroism

DEFF Research Database (Denmark)

Nesgaard, Lise W.; Hoffmann, Søren Vrønning; Andersen, Christian Beyschau

2008-01-01

Circular dichroism using synchrotron radiation (SRCD) can extend the spectral range down to approximately 130 nm for dry proteins, potentially providing new structural information. Using a selection of dried model proteins, including alpha-helical, beta-sheet, and mixed-structure proteins, we...... with previously published theoretical calculations related to pi-orbital transitions. We also show that drying does not lead to large changes in the secondary structure and does not induce orientational artifacts. In combination with principal component analysis, our SRCD data allow us to distinguish between two...... different types of protein fibrils, highlighting that bona fide fibrils formed by lysozyme are structurally more similar to the nonclassical fibrillar aggregates formed by the SerADan peptide than with the amyloid formed by alpha-synuclein. Thus, despite the lack of direct structural conclusions...

Gigantic transverse x-ray magnetic circular dichroism in ultrathin Co in Au/Co/Au(001)

International Nuclear Information System (INIS)

Koide, T; Mamiya, K; Asakura, D; Osatune, Y; Fujimori, A; Suzuki, Y; Katayama, T; Yuasa, S

2014-01-01

Transverse-geometry x-ray magnetic circular dichroism (TXMCD) measurements on Au/Co-staircase/Au(001) reveal the orbital origin of intrinsic in-plane magnetic anisotropy A gigantic TXMCD was successfully observed at the Co L 3,2 edges for Co thickness (t C0 ) in the 2-monolayer regime. A TXMCD-sum-rule analysis shows a remarkable enhancement of an orbital-moment anisotropy (Δm orb ) and of an in-plane magnetic dipole moment (m || T ). Both Δm orb and m || T exhibit close similarity in t Co dependence, reflecting the in-plane magnetic anisotropy These observations evidence that extremely strong, intrinsic, in-plane magnetic anisotropy originates from the anisotropic orbital part of the wave function, dominating the dipole-dipole-interaction-derived, extrinsic, in-plane magnetic anisotropy.

How and How Much Molecular Conformation Affects Electronic Circular Dichroism: The Case of 1,1-Diarylcarbinols

Directory of Open Access Journals (Sweden)

Daniele Padula

2018-01-01

Full Text Available Chiroptical spectra such as electronic circular dichroism (ECD are said to be much more sensitive to conformation than their non-chiroptical counterparts, however, it is difficult to demonstrate such a common notion in a clear-cut way. We run DFT and TDDFT calculations on two closely related 1,1-diarylmethanols which show mirror-image ECD spectra for the same absolute configuration. We demonstrate that the main reason for the different chiroptical response of the two compounds lies in different conformational ensembles, caused by a single hydrogen-to-methyl substitution. We conclude that two compounds, having the same configuration but different conformation, may exhibit mirror-image ECD signals, stressing the importance and impact of conformational factors on ECD spectra.

Local X-ray magnetic circular dichroism study of Fe/Cu(111) using a tunneling smart tip

Energy Technology Data Exchange (ETDEWEB)

DiLullo, Andrew; Shirato, Nozomi; Cummings, Marvin [Argonne National Laboratory, 9700 South Cass Avenue, Argonne, IL 60439 (United States); Kersell, Heath; Chang, Hao [Argonne National Laboratory, 9700 South Cass Avenue, Argonne, IL 60439 (United States); Ohio University, Athens, OH 45701 (United States); Rosenmann, Daniel; Miller, Dean; Freeland, John W. [Argonne National Laboratory, 9700 South Cass Avenue, Argonne, IL 60439 (United States); Hla, Saw-Wai [Argonne National Laboratory, 9700 South Cass Avenue, Argonne, IL 60439 (United States); Ohio University, Athens, OH 45701 (United States); Rose, Volker, E-mail: vrose@anl.gov [Argonne National Laboratory, 9700 South Cass Avenue, Argonne, IL 60439 (United States); Argonne National Laboratory, 9700 South Cass Avenue, Argonne, IL 60439 (United States)

2016-01-28

A tunneling smart tip of a synchrotron X-ray scanning tunneling microscope provides simultaneously localized topographic, elemental and magnetic information. Localized spectroscopy with simultaneous topographic, elemental and magnetic information is presented. A synchrotron X-ray scanning tunneling microscope has been employed for the local study of the X-ray magnetic circular dichroism at the Fe L{sub 2,3}-edges of a thin iron film grown on Cu(111). Polarization-dependent X-ray absorption spectra have been obtained through a tunneling smart tip that serves as a photoelectron detector. In contrast to conventional spin-polarized scanning tunneling microscopy, X-ray excitations provide magnetic contrast even with a non-magnetic tip. Intensity variations in the photoexcited tip current point to chemical variations within a single magnetic Fe domain.

X-ray circular magnetic dichroism as a probe of spin reorientation transitions in Nd2Fe14B and Er2Fe14B systems

International Nuclear Information System (INIS)

Chaboy, J.; Marcelli, A.; Garcia, L.M.; Bartolome, J.; Kuz'min, M.D.; Maruyama, H.; Kobayashi, K.; Kawata, H.; Iwazumi, T.

1995-01-01

We present the first experimental observation of spin reorientation phase transitions (SRT) with the X-Ray circular magnetic dichroism (XCMD) technique. Both the first-order SRT in Er 2 Fe 14 B and the second-order one in Nd 2 Fe 14 B have been clearly detected, demonstrating the feasibility of this technique for studying SRTs. ((orig.))

Circular dichroism study of the interaction between mutagens and bilirubin bound to different binding sites of serum albumins

Science.gov (United States)

Orlov, Sergey; Goncharova, Iryna; Urbanová, Marie

Although recent investigations have shown that bilirubin not only has a negative role in the organism but also exhibits significant antimutagenic properties, the mechanisms of interactions between bilirubin and mutagens are not clear. In this study, interaction between bilirubin bound to different binding sites of mammalian serum albumins with structural analogues of the mutagens 2-aminofluorene, 2,7-diaminofluorene and mutagen 2,4,7-trinitrofluorenone were investigated by circular dichroism and absorption spectroscopy. Homological human and bovine serum albumins were used as chiral matrices, which preferentially bind different conformers of bilirubin in the primary binding sites and make it observable by circular dichroism. These molecular systems approximated a real system for the study of mutagens in blood serum. Differences between the interaction of bilirubin bound to primary and to secondary binding sites of serum albumins with mutagens were shown. For bilirubin bound to secondary binding sites with low affinity, partial displacement and the formation of self-associates were observed in all studied mutagens. The associates of bilirubin bound to primary binding sites of serum albumins are formed with 2-aminofluorene and 2,4,7-trinitrofluorenone. It was proposed that 2,7-diaminofluorene does not interact with bilirubin bound to primary sites of human and bovine serum albumins due to the spatial hindrance of the albumins binding domains. The spatial arrangement of the bilirubin bound to serum albumin along with the studied mutagens was modelled using ligand docking, which revealed a possibility of an arrangement of the both bilirubin and 2-aminofluorene and 2,4,7-trinitrofluorenone in the primary binding site of human serum albumin.

Circular dichroism and Raman optical activity in antiferromagnetic transition metal fluorides

International Nuclear Information System (INIS)

Hoffman, K.R.; Lockwood, D.J.; Yen, W.M.

2005-01-01

The Raman optical activity (ROA) of magnons in rutile-structure antiferromagnetic FeF 2 (T N = 78 K) has been studied as a function of temperature and applied magnetic field. For exciting light incident along the c axis, ROA is observed for magnons but not for phonons. In zero field, a small splitting (0.09 cm -1 ) of the two acoustic-magnon branches is observed for the first time by inelastic light scattering. The splitting in applied magnetic field is found to reduce with increasing temperature in accordance with theory. No ROA was detected for two-magnon excitations. In optical absorption measurements performed over thirty years ago, a very small circular dichroism (CD) was observed in the magnon sidebands of other simple rutile antiferromagnetic fluorides (MnF 2 and CoF 2 ). The origin of this CD was not understood at the time. The Raman studies of the one-magnon Raman scattering in FeF 2 have demonstrated that in zero field the degeneracy of the antiferromagnetic magnon branches is lifted by a weak magnetic dipole-dipole interaction, as predicted by Pincus and Loudon and by White four decades ago. The source of the observed CD in the magnon sidebands can now be traced to this same magnetic-dipole induced splitting

X-ray magnetic circular dichroism study of epitaxial magnetite ultrathin film on MgO(100)

Energy Technology Data Exchange (ETDEWEB)

Liu, W. Q.; Xu, Y. B., E-mail: yongbing.xu@york.ac.uk, E-mail: rzhang@nju.edu.cn [York-Nanjing International Center for Spintronics (YNICS), School of Electronics Science and Engineering, Nanjing University, Nanjing 210093 (China); Spintronics and Nanodevice Laboratory, Department of Electronics, University of York, York YO10 5DD (United Kingdom); Song, M. Y.; Lin, J. G. [Center for Condensed Matter Sciences, National Taiwan University, Taipei 106, Taiwan (China); Maltby, N. J.; Li, S. P. [Spintronics and Nanodevice Laboratory, Department of Electronics, University of York, York YO10 5DD (United Kingdom); Samant, M. G.; Parkin, S. S. P. [IBM Research Division, Almaden Research Center, San Jose, California 95120 (United States); Bencok, P.; Steadman, Paul; Dobrynin, Alexey [Diamond Light Source, Didcot OX11 0DE (United Kingdom); Zhang, R., E-mail: yongbing.xu@york.ac.uk, E-mail: rzhang@nju.edu.cn [York-Nanjing International Center for Spintronics (YNICS), School of Electronics Science and Engineering, Nanjing University, Nanjing 210093 (China)

2015-05-07

The spin and orbital magnetic moments of the Fe{sub 3}O{sub 4} epitaxial ultrathin film synthesized by plasma assisted simultaneous oxidization on MgO(100) have been studied with X-ray magnetic circular dichroism. The ultrathin film retains a rather large total magnetic moment, i.e., (2.73 ± 0.15) μ{sub B}/f.u., which is ∼70% of that for the bulk-like Fe{sub 3}O{sub 4}. A significant unquenched orbital moment up to 0.54 ± 0.05 μ{sub B}/f.u. was observed, which could come from the symmetry breaking at the Fe{sub 3}O{sub 4}/MgO interface. Such sizable orbital moment will add capacities to the Fe{sub 3}O{sub 4}-based spintronics devices in the magnetization reversal by the electric field.

Electronic states of emodin and its conjugate base

DEFF Research Database (Denmark)

Nguyen, Son Chi; Hansen, Bjarke Knud Vilster; Hoffmann, Søren Vrønning

2008-01-01

The electronic transitions of emodin (1,3,8-trihydroxy-6-methyl-9,10-anthraquinone, E) and its conjugate base (3-oxido-6-methyl-1,8-dihydroxy-9,10-anthraquinone, Ecb) were investigated by UV-Vis linear dichroism (LD) spectroscopy on molecular samples aligned in stretched poly(vinylalcohol). The e......The electronic transitions of emodin (1,3,8-trihydroxy-6-methyl-9,10-anthraquinone, E) and its conjugate base (3-oxido-6-methyl-1,8-dihydroxy-9,10-anthraquinone, Ecb) were investigated by UV-Vis linear dichroism (LD) spectroscopy on molecular samples aligned in stretched poly...

Heterogeneous bilayer films NiFe (Fe)-Dy: magnetic circular dichroism and Dy spin ordering

Energy Technology Data Exchange (ETDEWEB)

Markov, V.V. E-mail: ise@iph.krasn.ruise@iph.krasnoyarsk.su; Kesler, V.G.; Khudyakov, A.E.; Edelman, I.S.; Bondarenko, G.V

2001-08-01

Results of the magnetic circular dichroism (MCD) and Auger electron spectroscopy (AES) investigations in the 3d transition metal-Dy bi-layer films are presented. It is shown that even at room temperature the Dy layer makes a contribution to MCD of the bi-layer film, which corresponds to the MCD value in the single-layer Dy film measured below T{sub C}=85 K. According to the AES data there is no sharp interface between 3d and Dy layers in these films. Some amount of Ni and Fe atoms is dispersed in the Dy layer and some amount of Dy atoms is dispersed in the 3d layer. The comparison of the MCD and AES data allows one to suppose the Dy layer in the bi-layer films to be magnetically ordered at room temperature under the influence of the 3d-layer spin system. The influence spreads to long distances inside Dy layer through the 3d-ions dispersed in it.

Vertical-type chiroptical spectrophotometer (I): instrumentation and application to diffuse reflectance circular dichroism measurement.

Science.gov (United States)

Harada, Takunori; Hayakawa, Hiroshi; Kuroda, Reiko

2008-07-01

We have designed and built a novel universal chiroptical spectrophotometer (UCS-2: J-800KCMF), which can carry out in situ chirality measurement of solid samples without any pretreatment, in the UV-vis region and with high relative efficiency. The instrument was designed to carry out transmittance and diffuse reflectance (DR) circular dichroism (CD) measurements simultaneously, thus housing two photomultipliers. It has a unique feature that light impinges on samples vertically so that loose powders can be measured by placing them on a flat sample holder in an integrating sphere. As is our first universal chiroptical spectrophotometer, UCS-1, two lock-in amplifiers are installed to remove artifact signals arising from macroscopic anisotropies which are unique to solid samples. High performance was achieved by theoretically analyzing and experimentally proven the effect of the photoelastic modulator position on the CD base line shifts, and by selecting high-quality optical and electric components. Measurement of microcrystallines of both enantiomers of ammonium camphorsulfonate by the DRCD mode gave reasonable results.

Frenkel-exciton decomposition analysis of circular dichroism and circularly polarized luminescence for multichromophoric systems.

Science.gov (United States)

Shiraogawa, Takafumi; Ehara, Masahiro; Jurinovich, Sandro; Cupellini, Lorenzo; Mennucci, Benedetta

2018-06-15

Recently, a method to calculate the absorption and circular dichroism (CD) spectra based on the exciton coupling has been developed. In this work, the method was utilized for the decomposition of the CD and circularly polarized luminescence (CPL) spectra of a multichromophoric system into chromophore contributions for recently developed through-space conjugated oligomers. The method which has been implemented using rotatory strength in the velocity form and therefore it is gauge-invariant, enables us to evaluate the contribution from each chromophoric unit and locally excited state to the CD and CPL spectra of the total system. The excitonic calculations suitably reproduce the full calculations of the system, as well as the experimental results. We demonstrate that the interactions between electric transition dipole moments of adjacent chromophoric units are crucial in the CD and CPL spectra of the multichromophoric systems, while the interactions between electric and magnetic transition dipole moments are not negligible. © 2018 Wiley Periodicals, Inc. © 2018 Wiley Periodicals, Inc.

Heterogeneous bilayer films NiFe (Fe)-Dy: magnetic circular dichroism and Dy spin ordering

International Nuclear Information System (INIS)

Markov, V.V.; Kesler, V.G.; Khudyakov, A.E.; Edelman, I.S.; Bondarenko, G.V.

2001-01-01

Results of the magnetic circular dichroism (MCD) and Auger electron spectroscopy (AES) investigations in the 3d transition metal-Dy bi-layer films are presented. It is shown that even at room temperature the Dy layer makes a contribution to MCD of the bi-layer film, which corresponds to the MCD value in the single-layer Dy film measured below T C =85 K. According to the AES data there is no sharp interface between 3d and Dy layers in these films. Some amount of Ni and Fe atoms is dispersed in the Dy layer and some amount of Dy atoms is dispersed in the 3d layer. The comparison of the MCD and AES data allows one to suppose the Dy layer in the bi-layer films to be magnetically ordered at room temperature under the influence of the 3d-layer spin system. The influence spreads to long distances inside Dy layer through the 3d-ions dispersed in it

X-ray magnetic circular dichroism and small angle neutron scattering studies of thiol capped gold nanoparticles

International Nuclear Information System (INIS)

de la Venta, J.; Bouzas, V.; Pucci, A.; Laguna-Marco, M.A.; Haskel, D.; te Velthuis, S.G.E; Hoffmann, A.; Lal, J.; Bleuel, M.; Ruggeri, G.; de Julian Fernandez, C.; Garcia, M.A.

2009-01-01

X-ray magnetic circular dichroism (XMCD) and Small Angle Neutron Scattering (SANS) measurements were performed on thiol capped Au nanoparticles (NPs) embedded into polyethylene. An XMCD signal of 0.8 · 10 -4 was found at the Au L 3 edge of thiol capped Au NPs embedded in a polyethylene matrix for which Superconducting Quantum Interference Device (SQUID) magnetometry yielded a saturation magnetization, M s , of 0.06 emu/g Au . SANS measurements showed that the 3.2 nm average-diameter nanoparticles are 28% polydispersed, but no detectable SANS magnetic signal was found with the resolution and sensitivity accessible with the neutron experiment. A comparison with previous experiments carried out on Au NPs and multilayers, yield to different values between XMCD signals and magnetization measured by SQUID magnetometer. We discuss the origin of those differences

1s2p Resonant Inelastic X-ray Scattering Magnetic Circular Dichroism as a probe for the local and non-local orbitals in CrO 2

NARCIS (Netherlands)

Zimmermann, Patric; Bouldi, Nadejda; Hunault, Myrtille O.j.y.; Sikora, Marcin; Ablett, James M.; Rueff, Jean Pascal; Lebert, Blair; Sainctavit, Philippe; De Groot, Frank M.f.; Juhin, Amélie

2018-01-01

We have determined the magnetic ground state of the half-metal CrO2 based on 1s2p Resonant Inelastic X-ray Scattering Magnetic Circular Dichroism (RIXS-MCD) experiments. The two-dimensional RIXS-MCD map displays the 1s X-ray absorption spectrum combined with the 1s2p X-ray emission decay, where

Soft x-ray circular dichroism of biomolecules

International Nuclear Information System (INIS)

Nakagawa, Kazumichi; Tanaka, Makoto; Agui, Akane

2005-01-01

We succeeded to observe natural circular dichroism NCD for biomolecules in soft X-ray region for the first time. Evaporated films of amino acids, phenylalanine (phe) and serine (ser) were prepared in vacuum with the thickness of about 300 nm. Measurement was carried out at the soft X-ray undulator beamline BL23SU of the Spring-8, where left- and right-circularly polarized light (LCPL and RCPL) was available from an APPLE-2 undulator. Difference spectra DA(hν) was plotted as a function of photon energy hν of soft X-ray to be the difference between absorption coefficient A L for LCPL and absorption coefficient A R for RCPL, namely, DA(hν) ≡ A L (hν) - A R (hν). Values of A L and A R were determined by means of the photoelectric drain current measurement. In the DA(hν) spectra for L-phe films, negative peak was observed at 407 eV. On the contrary, for D-phe films, positive peak was observed at 407 eV with the same magnitude but opposite sign. Moreover, no signal was observed for racemic phenylalanine (DL-phe). In the wavelength region of visible to ultraviolet, there is well-known general law in which NCD signals for D- and L-enantiomers are the same magnitude but opposite sign and racemic compound does not show NCD spectra. Characteristic features in DA(hν) spectra of the L-phe, D-phe and DL-phe were of good agreement with this well-known general law. Based on this good agreement, we concluded that peaks at 407 eV in the DA(hν) spectra are true NCD peaks. For ser films, we assigned peaks at 540 eV and 548 eV to be NCD peaks in the same manner. We hope that our first observation of NCD for biomolecules at soft X-ray region will open new science and technologies such as basic science including elucidation of fundamental mechanism of NCD and application to manipulate biomolecules using circularly polarized soft X-ray beams. (author)

Intrinsic and Extrinsic Ferromagnetism in Co-Doped Indium Tin Oxide Revealed Using X-Ray Magnetic Circular Dichroism

Directory of Open Access Journals (Sweden)

A. M. H. R. Hakimi

2017-01-01

Full Text Available The effects of high-temperature annealing on ferromagnetic Co-doped Indium Tin Oxide (ITO thin films have been investigated using X-ray diffraction (XRD, magnetometry, and X-Ray Magnetic Circular Dichroism (XMCD. Following annealing, the magnetometry results indicate the formation of Co clusters with a significant increase in the saturation magnetization of the thin films arising from defects introduced during cluster formation. However, sum rule analysis of the element-specific XMCD results shows that the magnetic moment at the Co sites is reduced after annealing. The effects of annealing demonstrate that the ferromagnetism observed in the as-deposited Co-doped ITO films arises from intrinsic defects and cannot be related to the segregation of metallic Co clusters.

X-ray magnetic circular dichroism and small angle neutron scattering studies of thiol capped gold nanoparticles.

Energy Technology Data Exchange (ETDEWEB)

de la Venta, J.; Bouzas, V.; Pucci, A.; Laguna-Marco, M. A.; Haskel, D.; te Velthuis, S. G. E; Hoffmann, A.; Lal, J.; Bleuel, M.; Ruggeri, G.; de Julian Fernandez, C.; Garcia, M. A.; Univ.Complutense de Madrid; Inst. de Magnetismo Aplicado; Univ. of Pisa; Lab. di Magnetismo Molecolare

2009-01-01

X-ray magnetic circular dichroism (XMCD) and Small Angle Neutron Scattering (SANS) measurements were performed on thiol capped Au nanoparticles (NPs) embedded into polyethylene. An XMCD signal of 0.8 {center_dot} 10{sup -4} was found at the Au L{sub 3} edge of thiol capped Au NPs embedded in a polyethylene matrix for which Superconducting Quantum Interference Device (SQUID) magnetometry yielded a saturation magnetization, M{sub s}, of 0.06 emu/g{sub Au}. SANS measurements showed that the 3.2 nm average-diameter nanoparticles are 28% polydispersed, but no detectable SANS magnetic signal was found with the resolution and sensitivity accessible with the neutron experiment. A comparison with previous experiments carried out on Au NPs and multilayers, yield to different values between XMCD signals and magnetization measured by SQUID magnetometer. We discuss the origin of those differences.

X-ray magnetic circular dichroism and small angle neutron scattering study of thiol capped gold nanoparticles.

Energy Technology Data Exchange (ETDEWEB)

de la Venta, J.; Bouzas, V.; Pucci, A.; Laguna-Marco, M. A.; Haskel, D.; Pinel, E. F.; te Velthuis, S. G. E.; Hoffmann, A.; Lal, J.; Bleuel, M.; Ruggeri, G.; de Julian, C.; Garcia, M. A.; Univ. Complutense de Madrid; Inst. de Magnetismo Aplicado UCM; Univ. Pisa; Univ. di Padova

2009-11-01

X-ray magnetic circular dichroism (XMCD) and Small Angle Neutron Scattering (SANS) measurements were performed on thiol capped Au nanoparticles (NPs) embedded into polyethylene. An XMCD signal of 0.8 {center_dot} 10{sup -4} was found at the Au L{sub 3} edge of thiol capped Au NPs embedded in a polyethylene matrix for which Superconducting Quantum Interference Device (SQUID) magnetometry yielded a saturation magnetization, M{sub s}, of 0.06 emu/g{sub Au}. SANS measurements showed that the 3.2 nm average-diameter nanoparticles are 28% polydispersed, but no detectable SANS magnetic signal was found with the resolution and sensitivity accessible with the neutron experiment. A comparison with previous experiments carried out on Au NPs and multilayers, yield to different values between XMCD signals and magnetization measured by SQUID magnetometer. We discuss the origin of those differences.

Photoproduction of long-lived holes and electronic processes in intrinsic electric fields seen through photoinduced absorption and dichroism in Ca sub 3 Ga sub 2 sub - sub x Mn sub x Ge sub 3 O sub 1 sub 2 garnets

CERN Document Server

Eremenko, V V; Kachur, I S; Piryatinskaya, V G; Ratner, A M; Kosmyna, M B; Nazarenko, B P; Puzikov, V M

2003-01-01

Long-lived photoinduced absorption and dichroism in the Ca sub 3 Ga sub 2 sub - sub x Mn sub x Ge sub 3 O sub 1 sub 2 garnets with x < 0.06 were examined versus temperature and pumping intensity. Unusual features of the kinetics of photoinduced phenomena are indicative of the underlying electronic processes. The comparison with the case of Ca sub 3 Mn sub 2 Ge sub 3 O sub 1 sub 2 , explored earlier by the authors, permits one to finally establish the main common mechanisms of photoinduced absorption and dichroism caused by random electric fields of photoproduced charges (hole polarons). The rate of their diffusion and relaxation through recombination is strongly influenced by the same fields, whose large statistical straggling is responsible for a broad continuous set of relaxation components (observed in the relaxation time range from 1 to about 1000 min). For Ca sub 3 Ga sub 2 sub - sub x Mn sub x Ge sub 3 O sub 1 sub 2 , the time and temperature dependences of photoinduced absorption and dichroism bear ...

Applications of Circular Dichroism for Structural Analysis of Gelatin and Antimicrobial Peptides

Directory of Open Access Journals (Sweden)

Yoonkyung Park

2012-03-01

Full Text Available Circular dichroism (CD is a useful technique for monitoring changes in the conformation of antimicrobial peptides or gelatin. In this study, interactions between cationic peptides and gelatin were observed without affecting the triple helical content of the gelatin, which was more strongly affected by anionic surfactant. The peptides did not adopt a secondary structure in the presence of aqueous solution or Tween 80, but a peptide secondary structure formed upon the addition of sodium dodecyl sulfate (SDS. The peptides bound to the phosphate group of lipopolysaccharide (LPS and displayed an alpha-helical conformation while (KW4 adopted a folded conformation. Further, the peptides did not specifically interact with the fungal cell wall components of mannan or laminarin. Tryptophan blue shift assay indicated that these peptides interacted with SDS, LPS, and gelatin but not with Tween 80, mannan, or laminarin. The peptides also displayed antibacterial activity against P. aeruginosa without cytotoxicity against HaCaT cells at MIC, except for HPA3NT3-analog peptide. In this study, we used a CD spectroscopic method to demonstrate the feasibility of peptide characterization in numerous environments. The CD method can thus be used as a screening method of gelatin-peptide interactions for use in wound healing applications.

Direct evidence of Ni magnetic moment in TbNi{sub 2}Mn—X-ray magnetic circular dichroism

Energy Technology Data Exchange (ETDEWEB)

Yu, D.H., E-mail: dyu@ansto.gov.au [Bragg Institute, Australian Nuclear Science and Technology Organisation, Lucas Heights, Sydney, NSW 2234 (Australia); Huang, Meng-Jie [National Synchrotron Radiation Research Center, 101 Hsin-Ann Road, Hsinchu Science Park, Hsinchu 30076, Taiwan (China); Wang, J.L. [Bragg Institute, Australian Nuclear Science and Technology Organisation, Lucas Heights, Sydney, NSW 2234 (Australia); School of Physical, Environmental and Mathematical Sciences, University of New South Wales, Canberra at the Australian Defense Force Academy, Sydney, ACT 2600 (Australia); Institute for Superconductivity and Electronic Materials, University of Wollongong, Wollongong, NSW 2522 (Australia); Su, Hui-Chia; Lin, Hong-Ji; Chen, Chien-Te [National Synchrotron Radiation Research Center, 101 Hsin-Ann Road, Hsinchu Science Park, Hsinchu 30076, Taiwan (China); Campbell, S.J. [School of Physical, Environmental and Mathematical Sciences, University of New South Wales, Canberra at the Australian Defense Force Academy, Sydney, ACT 2600 (Australia)

2014-12-15

We have investigated the individual magnetic moments of Ni, Mn and Tb atoms in the intermetallic compound TbNi{sub 2}Mn in the Laves phase (magnetic phase transition temperature T{sub C} ∼131 K) by X-ray magnetic circular dichroism (XMCD) studies at 300 K, 80 K and 20 K. Analyses of the experimental results reveal that Ni atoms at 20 K in an applied magnetic field of 1 T carry an intrinsic magnetic moment of spin and orbital magnetic moment contributions 0.53±0.01 μ{sub B} and 0.05±0.01 μ{sub B}, respectively. These moment values are similar to those of the maximum saturated moment of Ni element. A very small magnetic moment of order <0.1 μ{sub B} has been measured for Mn. This suggests that Mn is antiferromagnetically ordered across the two nearly equally occupied sites of 16d and 8a. A magnetic moment of up to ∼0.3 μ{sub B} has been observed for the Tb atoms. Identification of a magnetic moment on the Ni atoms has provided further evidence for the mechanism of enhancement of the magnetic phase transition temperature in TbNi{sub 2}Mn compared with TbNi{sub 2} (T{sub C}∼37.5 K) and TbMn{sub 2} (T{sub C}∼54 K) due to rare earth–transition metal (R–T) and transition metal–transition metal (T–T) interactions. The behaviour of the X-ray magnetic circular dichroism spectra of TbNi{sub 2}Mn at 300 K, 80 K and 20 K – above and below the magnetic ordering temperature T{sub C} ∼131 K – is discussed. - Highlights: • We study the magnetic moment of TbNi{sub 2}Mn with XMCD. • We observe directly the Ni intrinsic magnetic moment in TbNi{sub 2}Mn. • We find that Mn ordered antiferromagnetically across the 16d and 8a sites. • We confirm the mechanism for increasing the magnetic phase transition temperature.

Conformational effects on the circular dichroism of Human Carbonic Anhydrase II: a multilevel computational study.

Directory of Open Access Journals (Sweden)

Tatyana G Karabencheva-Christova

Full Text Available Circular Dichroism (CD spectroscopy is a powerful method for investigating conformational changes in proteins and therefore has numerous applications in structural and molecular biology. Here a computational investigation of the CD spectrum of the Human Carbonic Anhydrase II (HCAII, with main focus on the near-UV CD spectra of the wild-type enzyme and it seven tryptophan mutant forms, is presented and compared to experimental studies. Multilevel computational methods (Molecular Dynamics, Semiempirical Quantum Mechanics, Time-Dependent Density Functional Theory were applied in order to gain insight into the mechanisms of interaction between the aromatic chromophores within the protein environment and understand how the conformational flexibility of the protein influences these mechanisms. The analysis suggests that combining CD semi empirical calculations, crystal structures and molecular dynamics (MD could help in achieving a better agreement between the computed and experimental protein spectra and provide some unique insight into the dynamic nature of the mechanisms of chromophore interactions.

Circular dichroism measurements at an x-ray free-electron laser with polarization control

Energy Technology Data Exchange (ETDEWEB)

Hartmann, G.; Shevchuk, I.; Walter, P.; Viefhaus, J. [Deutsches Elektronen-Synchrotron, Notkestraße 85, 22607 Hamburg (Germany); Lindahl, A. O. [PULSE at Stanford, 2575 Sand Hill Road, Menlo Park, California 94025 (United States); Knie, A. [Institut für Physik, University of Kassel, Heinrich-Plett-Str. 40, 34132 Kassel (Germany); Hartmann, N.; Lutman, A. A.; MacArthur, J. P.; Glownia, J. M.; Helml, W.; Huang, Z.; Marinelli, A.; Nuhn, H.-D.; Moeller, S.; Coffee, R. N.; Ilchen, M., E-mail: markus.ilchen@xfel.eu [SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025 (United States); Buck, J.; Galler, A.; Liu, J. [European XFEL GmbH, Albert-Einstein-Ring 19, 22761 Hamburg (Germany); and others

2016-08-15

A non-destructive diagnostic method for the characterization of circularly polarized, ultraintense, short wavelength free-electron laser (FEL) light is presented. The recently installed Delta undulator at the LCLS (Linac Coherent Light Source) at SLAC National Accelerator Laboratory (USA) was used as showcase for this diagnostic scheme. By applying a combined two-color, multi-photon experiment with polarization control, the degree of circular polarization of the Delta undulator has been determined. Towards this goal, an oriented electronic state in the continuum was created by non-resonant ionization of the O{sub 2} 1s core shell with circularly polarized FEL pulses at hν ≃ 700 eV. An also circularly polarized, highly intense UV laser pulse with hν ≃ 3.1 eV was temporally and spatially overlapped, causing the photoelectrons to redistribute into so-called sidebands that are energetically separated by the photon energy of the UV laser. By determining the circular dichroism of these redistributed electrons using angle resolving electron spectroscopy and modeling the results with the strong-field approximation, this scheme allows to unambiguously determine the absolute degree of circular polarization of any pulsed, ultraintense XUV or X-ray laser source.

Circular dichroism measurements at an x-ray free-electron laser with polarization control

Science.gov (United States)

Hartmann, G.; Lindahl, A. O.; Knie, A.; Hartmann, N.; Lutman, A. A.; MacArthur, J. P.; Shevchuk, I.; Buck, J.; Galler, A.; Glownia, J. M.; Helml, W.; Huang, Z.; Kabachnik, N. M.; Kazansky, A. K.; Liu, J.; Marinelli, A.; Mazza, T.; Nuhn, H.-D.; Walter, P.; Viefhaus, J.; Meyer, M.; Moeller, S.; Coffee, R. N.; Ilchen, M.

2016-08-01

A non-destructive diagnostic method for the characterization of circularly polarized, ultraintense, short wavelength free-electron laser (FEL) light is presented. The recently installed Delta undulator at the LCLS (Linac Coherent Light Source) at SLAC National Accelerator Laboratory (USA) was used as showcase for this diagnostic scheme. By applying a combined two-color, multi-photon experiment with polarization control, the degree of circular polarization of the Delta undulator has been determined. Towards this goal, an oriented electronic state in the continuum was created by non-resonant ionization of the O2 1s core shell with circularly polarized FEL pulses at hν ≃ 700 eV. An also circularly polarized, highly intense UV laser pulse with hν ≃ 3.1 eV was temporally and spatially overlapped, causing the photoelectrons to redistribute into so-called sidebands that are energetically separated by the photon energy of the UV laser. By determining the circular dichroism of these redistributed electrons using angle resolving electron spectroscopy and modeling the results with the strong-field approximation, this scheme allows to unambiguously determine the absolute degree of circular polarization of any pulsed, ultraintense XUV or X-ray laser source.

Thermolysis of (1R,2R)-1,2-dideuteriocyclobutane. An application of vibrational circular dichroism to kinetic analysis

International Nuclear Information System (INIS)

Chickos, J.S.; Annamalai, A.; Keiderling, T.A.

1986-01-01

The relative rates of geometric isomerization to racemization have been studied for the title compound by using a combination of infrared (IR) and vibrational circular dichroism (VCD) spectroscopies, respectively. The results are interpreted with a kinetic and mechanistic scheme which parallels that used by Berson, Pedersen, and Carpenter on a similar study of chiral cyclopropane-d 2 thermolysis. Relative rates of isomerization to stereomutation of 1.5 +/- 0.4 were obtained which can be interpreted to be consistent with a mechanism best described by random methylene rotation in tetramethylene-d 2 . This is the first application of VCD to kinetic analysis, and the advantages of IR techniques over the more usually employed UV spectroscopies to this type of basic mechanistic problem are illustrated

Magnetic and structural properties of Fe/Pd multilayers studied by magnetic x-ray dichroism and x-ray absorption spectroscopy

International Nuclear Information System (INIS)

Mini, S.M.; Fullerton, E.E.; Sowers, C.H.; Fontaine, A.; Pizzini, S.; Bommannavar, A.S.; Traverse, A.; Baudelet, F.

1994-12-01

The results of magnetic circular x-ray dichroism (MCXD) measurements and extended x-ray absorption fine structure measurements (EXAFS) of the Fe K-edges of textured Fe(110)/Pd(111) multilayers are reported. The EXAFS results indicates that the iron in the system goes from bcc to a more densely packed system as the thickness of the iron layer is decreased. The magnetic properties were measured by SQUID magnetometry from 5-350 K. For all the samples, the saturation magnetization was significantly enhanced over the bulk values indicating the interface Pd atoms are polarized by the Fe layer. The enhancement corresponds to a moment of ∼2.5μ B per interface Pd atom

Wideband giant optical activity and negligible circular dichroism of near-infrared chiral metamaterial based on a complementary twisted configuration

International Nuclear Information System (INIS)

Zhu, Weiren; Rukhlenko, Ivan D; Premaratne, Malin; Huang, Yongjun; Wen, Guangjun

2013-01-01

We theoretically analyze the near-infrared properties of a chiral metamaterial constituting an array of twisted crosses and complementary crosses made of silver. Through rigorous full-wave numerical simulations, we demonstrate that this type of metamaterial exhibits wideband giant optical activity, with a polarization azimuth rotation angle reaching values as large as 1900 ∘ per wavelength. Owing to the negligible loss at optical frequencies in the dielectric (magnesium fluoride) making up the metamaterial, we observe negligible circular dichroism and low dispersion of the polarization azimuth rotation angle over a wide frequency band. We envision that this type of chiral metamaterial will find extensive applications in optical communication systems and biological sensing. (paper)

LINEAR2007, Linear-Linear Interpolation of ENDF Format Cross-Sections

International Nuclear Information System (INIS)

2007-01-01

1 - Description of program or function: LINEAR converts evaluated cross sections in the ENDF/B format into a tabular form that is subject to linear-linear interpolation in energy and cross section. The code also thins tables of cross sections already in that form. Codes used subsequently need thus to consider only linear-linear data. IAEA1311/15: This version include the updates up to January 30, 2007. Changes in ENDF/B-VII Format and procedures, as well as the evaluations themselves, make it impossible for versions of the ENDF/B pre-processing codes earlier than PREPRO 2007 (2007 Version) to accurately process current ENDF/B-VII evaluations. The present code can handle all existing ENDF/B-VI evaluations through release 8, which will be the last release of ENDF/B-VI. Modifications from previous versions: - Linear VERS. 2007-1 (JAN. 2007): checked against all ENDF/B-VII; increased page size from 60,000 to 600,000 points 2 - Method of solution: Each section of data is considered separately. Each section of File 3, 23, and 27 data consists of a table of cross section versus energy with any of five interpolation laws. LINEAR will replace each section with a new table of energy versus cross section data in which the interpolation law is always linear in energy and cross section. The histogram (constant cross section between two energies) interpolation law is converted to linear-linear by substituting two points for each initial point. The linear-linear is not altered. For the log-linear, linear-log and log- log laws, the cross section data are converted to linear by an interval halving algorithm. Each interval is divided in half until the value at the middle of the interval can be approximated by linear-linear interpolation to within a given accuracy. The LINEAR program uses a multipoint fractional error thinning algorithm to minimize the size of each cross section table

Non-Steroidal Biphenyl Gelators: Correlation of Xerogel Structure with Solid-State Structure and Circular Dichroism Spectroscopy

Directory of Open Access Journals (Sweden)

H. Cristina Geiger

2018-04-01

Full Text Available Because the factors favoring the formation of well-formed single crystals are dissimilar to those conducive to gel formation, few examples of single-crystal structural characterizations of organogelators are found in the literature. A series of biphenyl methyl and ethyl diester derivatives of varying chain length were synthesized and their gelation abilities explored. X-ray diffraction of single crystals of one of the gelators reveals a columnar extended structure. Based on XRD results for xerogels obtained from the reported organogelators, the members of the series are isostructural and so also adopt a columnar superstructure. Scanning electron microscopy (SEM was used for the investigation of the morphology of the xerogels, which display either platelet-like morphologies or more typical entangled twisted ribbon-like aggregates. The gels exhibit chirality, which depends on the sol-gel transition history, as observed by induced circular dichroism (ICD spectroscopy.

Upper limits for the circular dichroism for the C 1s and O 1s core excitation of methyl oxirane

International Nuclear Information System (INIS)

Pruemper, G; Lischke, T; Fukuzawa, H; Reinkoester, A; Ueda, K

2007-01-01

The circular dichroism (CD) in the total and partial ion yields of methyl-oxirane C 3 H 6 O was measured at the C 1s and O 1s edges. The difference of the response of the chiral molecule to circularly polarized light with opposite handedness was found to be less than 0.2% for the total ion yield and less than 0.5% for the partial ion yield. Additionally we tried to find a dipole allowed molecular orientation CD effect by analysing the fragmentation in the forward and backward direction. For this effect we found an upper limit of 1-2% for all abundant ionic fragments

Tuning the hybridization and magnetic ground state of electron and hole doped CeOs2Al10 : An x-ray spectroscopy study

Science.gov (United States)

Chen, Kai; Sundermann, Martin; Strigari, Fabio; Kawabata, Jo; Takabatake, Toshiro; Tanaka, Arata; Bencok, Peter; Choueikani, Fadi; Severing, Andrea

2018-04-01

Here we present linear and circular polarized soft x-ray absorption spectroscopy (XAS) data at the Ce M4 ,5 edges of the electron (Ir) and hole-doped (Re) Kondo semiconductor CeOs2Al10 . Both substitutions have a strong impact on the unusual high Néel temperature TN=28.5 K, and also the direction of the ordered moment in case of Ir. The substitution dependence of the linear dichroism is weak thus validating the crystal-field description of CeOs2Al10 being representative for the Re and Ir substituted compounds. The impact of electron and hole doping on the hybridization between conduction and 4 f electrons is related to the amount of f0 in the ground state and reduction of x-ray magnetic circular dichroism. A relationship of c f -hybridization strength and enhanced TN is discussed. The direction and doping dependence of the circular dichroism strongly supports the idea of strong Kondo screening along the crystallographic a direction.

Structural and magnetic properties of Co-doped (La,Sr)TiO{sub 3} epitaxial thin films probed using x-ray magnetic circular dichroism

Energy Technology Data Exchange (ETDEWEB)

Copie, O; Mattana, R; Bibes, M; Cros, V; Herranz, G; Anane, A; Ranchal, R; Jacquet, E; Bouzehouane, K; Petroff, F; Barthelemy, A [Unite Mixte de Physique CNRS/Thales, Campus de l' Ecole Polytechnique, 1 Avenue A Fresnel, 91767 Palaiseau, France and Universite Paris-Sud 11, 91405 Orsay (France); Rode, K [Center for Research on Adaptative Nanostructures and Nanodevices, Trinity College Dublin, Dublin 2, Republic of Ireland (Ireland); Arrio, M-A [Institut de Mineralogie et de Physique des Milieux Condenses CNRS, Universite Pierre et Marie Curie, 140 rue de Lourmel 75015 Paris (France); Bencok, P; Brookes, N B, E-mail: agnes.barthelemy@thalesgroup.co [European Synchrotron Radiation Facility, 6 rue Horowitz, 38083 Grenoble (France)

2009-10-07

We report a study of Co-doped La{sub 0.37}Sr{sub 0.63}TiO{sub 3-delta} thin films grown by pulsed laser deposition in various oxygen pressure conditions. X-ray absorption spectroscopy and magnetic circular dichroism measurements at the Co L{sub 2,3} edges reveal that the cobalt mainly substitutes for the titanium and is in an ionic state. Nevertheless, in some films, indications of additional cobalt metallic impurities were found, suggesting that the intrinsic character of this magnetic system remains questionable.

Linearization Method and Linear Complexity

Science.gov (United States)

Tanaka, Hidema

We focus on the relationship between the linearization method and linear complexity and show that the linearization method is another effective technique for calculating linear complexity. We analyze its effectiveness by comparing with the logic circuit method. We compare the relevant conditions and necessary computational cost with those of the Berlekamp-Massey algorithm and the Games-Chan algorithm. The significant property of a linearization method is that it needs no output sequence from a pseudo-random number generator (PRNG) because it calculates linear complexity using the algebraic expression of its algorithm. When a PRNG has n [bit] stages (registers or internal states), the necessary computational cost is smaller than O(2n). On the other hand, the Berlekamp-Massey algorithm needs O(N2) where N(≅2n) denotes period. Since existing methods calculate using the output sequence, an initial value of PRNG influences a resultant value of linear complexity. Therefore, a linear complexity is generally given as an estimate value. On the other hand, a linearization method calculates from an algorithm of PRNG, it can determine the lower bound of linear complexity.

The Role of Heme Chirality in the Circular Dichroism of Heme Proteins

Science.gov (United States)

Woody, Robert W.; Pescitelli, Gennaro

2014-07-01

The rotational strength (R) of the Soret transition in sperm-whale myoglobin (SW Mb), the hemoglobin from Chironomus thummi thummi (CTT Hb), and human hemoglobin (hHb) has been calculated using 20 high-resolution ( Raro > Rpep. For CTT Hb and hHB, the orders were, respectively, Rint > Rpep > Raro and Rint > Raro ≈ Rpep. Human Hb ɑ chains showed the same trend as CTT Hb. Only in the hHb β chains did Raro predominate, with the order Raro > Rint > Rpep. The total predicted Rtot for SW Mb, CTT Hb, and hHb averaged +0.77±0.10 (0.56 - 0.80), -0.37±0.12 (-0.5), and +0.31±0.17 DBM (0.23 - 0.50), respectively. (Values in parentheses are experimental values.) Thus, contrary to the currently accepted view, coupling with aromatic side-chain or peptide transitions is not the dominant factor in the Soret circular dichroism (CD) of these proteins. The Soret CD is dominated by intrinsic CD of the heme chromophore, of which vinyl torsion is the major determinant. This result suggests an explanation for the large effect of heme isomerism on the Soret CD of Mb and Hb. Rotation about the ɑ-γ axis may be associated with large changes in vinyl torsion and thus substantially alter the intrinsic CD, even reversing its sign.

Imaging differential polarization microscope with electronic readout

International Nuclear Information System (INIS)

Mickols, W.; Tinoco, I.; Katz, J.E.; Maestre, M.F.; Bustamante, C.

1985-01-01

A differential polarization microscope forms two images: one of the transmitted intensity and the other due to the change in intensity between images formed when different polarizations of light are used. The interpretation of these images for linear dichroism and circular dichroism are described. The design constraints on the data acquisition systems and the polarization modulation are described. The advantage of imaging several biological systems which contain optically anisotropic structures are described

Mechanical design and analysis of an eight-pole superconducting vector magnet for soft x-ray magnetic dichroism measurements

Energy Technology Data Exchange (ETDEWEB)

Arbelaez, D.; Black, A.; Prestemon, S.O.; Wang, S.; Chen, J.; Arenholz, E.

2010-01-13

An eight-pole superconducting magnet is being developed for soft x-ray magnetic dichroism (XMD) experiments at the Advanced Light Source, Lawrence Berkley National Laboratory (LBNL). Eight conical Nb{sub 3}Sn coils with Holmium poles are arranged in octahedral symmetry to form four dipole pairs that provide magnetic fields of up to 5 T in any direction relative to the incoming x-ray beam. The dimensions of the magnet yoke as well as pole taper, diameter, and length were optimized for maximum peak field in the magnet center using the software package TOSCA. The structural analysis of the magnet is performed using ANSYS with the coil properties derived using a numerical homogenization scheme. It is found that the use of orthotropic material properties for the coil has an important influence in the design of the magnet.

Azimuthally invariant Mueller-matrix mapping of optically anisotropic layers of biological networks of blood plasma in the diagnosis of liver disease

Science.gov (United States)

Ushenko, A. G.; Dubolazov, A. V.; Ushenko, V. A.; Ushenko, Yu. A.; Sakhnovskiy, M. Y.; Pavlyukovich, O.; Pavlyukovich, N.; Novakovskaya, O.; Gorsky, M. P.

2016-09-01

The model of Mueller-matrix description of mechanisms of optical anisotropy that typical for polycrystalline layers of the histological sections of biological tissues and fluids - optical activity, birefringence, as well as linear and circular dichroism - is suggested. Within the statistical analysis distributions quantities of linear and circular birefringence and dichroism the objective criteria of differentiation of myocardium histological sections (determining the cause of death); films of blood plasma (liver pathology); peritoneal fluid (endometriosis of tissues of women reproductive sphere); urine (kidney disease) were determined. From the point of view of probative medicine the operational characteristics (sensitivity, specificity and accuracy) of the method of Mueller-matrix reconstruction of optical anisotropy parameters were found.

Mueller-matrix mapping of biological tissues in differential diagnosis of optical anisotropy mechanisms of protein networks

Energy Technology Data Exchange (ETDEWEB)

Ushenko, V A; Sidor, M I [Yuriy Fedkovych Chernivtsi National University, Chernivtsi (Ukraine); Marchuk, Yu F; Pashkovskaya, N V; Andreichuk, D R [Bukovinian State Medical University, Chernivtsi (Ukraine)

2015-03-31

We report a model of Mueller-matrix description of optical anisotropy of protein networks in biological tissues with allowance for the linear birefringence and dichroism. The model is used to construct the reconstruction algorithms of coordinate distributions of phase shifts and the linear dichroism coefficient. In the statistical analysis of such distributions, we have found the objective criteria of differentiation between benign and malignant tissues of the female reproductive system. From the standpoint of evidence-based medicine, we have determined the operating characteristics (sensitivity, specificity and accuracy) of the Mueller-matrix reconstruction method of optical anisotropy parameters and demonstrated its effectiveness in the differentiation of benign and malignant tumours. (laser applications and other topics in quantum electronics)

Detection of electron magnetic circular dichroism signals under zone axial diffraction geometry

Energy Technology Data Exchange (ETDEWEB)

Song, Dongsheng [National Center for Electron Microscopy in Beijing, Key Laboratory of Advanced Materials (MOE) and The State Key Laboratory of New Ceramics and Fine Processing, School of Materials Science and Engineering, Tsinghua University, Beijing 100084 (China); Rusz, Jan [Department of Physics and Astronomy, Uppsala University, Box 516, S-751 20 Uppsala (Sweden); Cai, Jianwang [Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190 (China); Zhu, Jing, E-mail: jzhu@mail.tsinghua.edu.cn [National Center for Electron Microscopy in Beijing, Key Laboratory of Advanced Materials (MOE) and The State Key Laboratory of New Ceramics and Fine Processing, School of Materials Science and Engineering, Tsinghua University, Beijing 100084 (China)

2016-10-15

EMCD (electron magnetic circular dichroism) technique provides us a new opportunity to explore magnetic properties in the transmission electron microscope. However, specific diffraction geometry is the major limitation. Only the two-beam and three-beam case are demonstrated in the experiments until now. Here, we present the more general case of zone axial (ZA) diffraction geometry through which the EMCD signals can be detected even with the very strong sensitivity to dynamical diffraction conditions. Our detailed calculations and well-controlled diffraction conditions lead to experiments in agreement with theory. The effect of dynamical diffraction conditions on EMCD signals are discussed both in theory and experiments. Moreover, with the detailed analysis of dynamical diffraction effects, we experimentally obtain the separate EMCD signals for each crystallographic site in Y{sub 3}Fe{sub 5}O{sub 12}, which is also applicable for other materials and cannot be achieved by site-specific EMCD and XMCD technique directly. Our work extends application of more general diffraction geometries and will further promote the development of EMCD technique. - Highlights: • The zone axial (ZA) diffraction geometry is presented for EMCD technique. • The detailed calculations for EMCD signals under ZA case are conducted. • The EMCD signals are obtained under the ZA case in the experiments. • The effect of dynamical effect on EMCD signals under ZA case is discussed. • Site-specific EMCD signals of Fe in Y{sub 3}Fe{sub 5}O{sub 12} are obtained by specific ZA conditions.

X-ray magnetic circular dichroism strongly influenced by non-magnetic cover layers

International Nuclear Information System (INIS)

Zafar, K.; Audehm, P.; Schütz, G.; Goering, E.; Pathak, M.; Chetry, K.B.; LeClair, P.R.; Gupta, A.

2013-01-01

Highlights: •Energy filtering gives much larger sampling depth and escape length as expected. •XMCD sum rules could be dramatically altered by this effect. •Strong enhanced effective escape length for buried layers. •A “universal curve” model gives semi quantitative understanding. •Buried layers are more sensitive to self-absorption phenomena. -- Abstract: Total electron yield (TEY) is the dominating measurement mode in soft X-ray absorption spectroscopy (XAS), where the sampling depth is generally assumed to be quite small and constant, and the related self-absorption or saturation phenomena are about to be negligible at normal incidence conditions. From the OK edge to CrL 2,3 edge XAS ratio we determined a strong change in the effective electron escape length between an uncovered and a RuO 2 covered CrO 2 sample. This effect has been explained by a simple electron energy filtering model, providing a semi quantitative description. In addition, this simple model can quantitatively describe the unexpected reduced and positive CrL 2,3 X-ray magnetic circular dichroism (XMCD) signal of a RuO 2 /CrO 2 bilayer, while previous results have identified a clear negative Cr magnetization at the RuO 2 /CrO 2 interface. In our case this escape length enhancement has strong impact on the XMCD sum rule results and in general it provides much deeper sampling depth, but also larger self-absorption or saturation effects

On the interplay between chirality and exciton coupling: a DFT calculation of the circular dichroism in π-stacked ethylene.

Science.gov (United States)

Norman, Patrick; Linares, Mathieu

2014-09-01

The chirality of stacked weakly interacting π-systems was interpreted in terms of Frenkel exciton states and the formation of excitonic circular dichroism (CD) bands was monitored for ethylene stacks of varying sizes. Convergence of CD bands with respect to the system size was observed for stacks involving around 10 molecules. By means of rotation around the C-C double bond in ethylene, chirality was induced in the monomeric system and which was shown to dominate the spectral responses, even for polymer aggregates. In helical assemblies of chiral entities, there will always be a mix of excitonic and monomeric contributions to the CD signal and it is demonstrated that the complex polarization propagator approach in combination with Density Functional Theory is a suitable method to address this situation. © 2014 Wiley Periodicals, Inc.

Perpendicular magnetic anisotropy at the interface between ultrathin Fe film and MgO studied by angular-dependent x-ray magnetic circular dichroism

Energy Technology Data Exchange (ETDEWEB)

Okabayashi, J. [Research Center for Spectrochemistry, The University of Tokyo, Bunkyo-ku, Tokyo 113-0033 (Japan); Koo, J. W.; Mitani, S. [National Institute for Materials Science (NIMS), Tsukuba 305-0047 (Japan); Graduate School of Pure and Applied Sciences, University of Tsukuba, Tsukuba 305-8577 (Japan); Sukegawa, H. [National Institute for Materials Science (NIMS), Tsukuba 305-0047 (Japan); Takagi, Y.; Yokoyama, T. [Institute of Molecular Science, Okazaki, Aichi 444-8585 (Japan)

2014-09-22

Interface perpendicular magnetic anisotropy (PMA) in ultrathin Fe/MgO (001) has been investigated using angular-dependent x-ray magnetic circular dichroism (XMCD). We found that anisotropic orbital magnetic moments deduced from the analysis of XMCD contribute to the large PMA energies, whose values depend on the annealing temperature. The large PMA energies determined from magnetization measurements are related to those estimated from the XMCD and the anisotropic orbital magnetic moments through the spin-orbit interaction. The enhancement of anisotropic orbital magnetic moments can be explained mainly by the hybridization between the Fe 3d{sub z}{sup 2} and O 2p{sub z} states.

Linear Algebra and Smarandache Linear Algebra

OpenAIRE

Vasantha, Kandasamy

2003-01-01

The present book, on Smarandache linear algebra, not only studies the Smarandache analogues of linear algebra and its applications, it also aims to bridge the need for new research topics pertaining to linear algebra, purely in the algebraic sense. We have introduced Smarandache semilinear algebra, Smarandache bilinear algebra and Smarandache anti-linear algebra and their fuzzy equivalents. Moreover, in this book, we have brought out the study of linear algebra and vector spaces over finite p...

Introducing DInaMo: A Package for Calculating Protein Circular Dichroism Using Classical Electromagnetic Theory

Directory of Open Access Journals (Sweden)

Igor V. Uporov

2015-09-01

Full Text Available The dipole interaction model is a classical electromagnetic theory for calculating circular dichroism (CD resulting from the π-π* transitions of amides. The theoretical model, pioneered by J. Applequist, is assembled into a package, DInaMo, written in Fortran allowing for treatment of proteins. DInaMo reads Protein Data Bank formatted files of structures generated by molecular mechanics or reconstructed secondary structures. Crystal structures cannot be used directly with DInaMo; they either need to be rebuilt with idealized bond angles and lengths, or they need to be energy minimized to adjust bond lengths and bond angles because it is common for crystal structure geometries to have slightly short bond lengths, and DInaMo is sensitive to this. DInaMo reduces all the amide chromophores to points with anisotropic polarizability and all nonchromophoric aliphatic atoms including hydrogens to points with isotropic polarizability; all other atoms are ignored. By determining the interactions among the chromophoric and nonchromophoric parts of the molecule using empirically derived polarizabilities, the rotational and dipole strengths are determined leading to the calculation of CD. Furthermore, ignoring hydrogens bound to methyl groups is initially explored and proves to be a good approximation. Theoretical calculations on 24 proteins agree with experiment showing bands with similar morphology and maxima.

Absolute Configuration of 3-METHYLCYCLOHEXANONE by Chiral Tag Rotational Spectroscopy and Vibrational Circular Dichroism

Science.gov (United States)

Evangelisti, Luca; Holdren, Martin S.; Mayer, Kevin J.; Smart, Taylor; West, Channing; Pate, Brooks

2017-06-01

The absolute configuration of 3-methylcyclohexanone was established by chiral tag rotational spectroscopy measurements using 3-butyn-2-ol as the tag partner. This molecule was chosen because it is a benchmark measurement for vibrational circular dichroism (VCD). A comparison of the analysis approaches of chiral tag rotational spectroscopy and VCD will be presented. One important issue in chiral analysis by both methods is the conformational flexibility of the molecule being analyzed. The analysis of conformational composition of samples will be illustrated. In this case, the high spectral resolution of molecular rotational spectroscopy and potential for spectral simplification by conformational cooling in the pulsed jet expansion are advantages for chiral tag spectroscopy. The computational chemistry requirements for the two methods will also be discussed. In this case, the need to perform conformer searches for weakly bound complexes and to perform reasonably high level quantum chemistry geometry optimizations on these complexes makes the computational time requirements less favorable for chiral tag rotational spectroscopy. Finally, the issue of reliability of the determination of the absolute configuration will be considered. In this case, rotational spectroscopy offers a "gold standard" analysis method through the determination of the ^{13}C-subsitution structure of the complex between 3-methylcyclohexanone and an enantiopure sample of the 3-butyn-2-ol tag.

Tchebichef image moment approach to the prediction of protein secondary structures based on circular dichroism.

Science.gov (United States)

Li, Sha Sha; Li, Bao Qiong; Liu, Jin Jin; Lu, Shao Hua; Zhai, Hong Lin

2018-04-20

Circular dichroism (CD) spectroscopy is a widely used technique for the evaluation of protein secondary structures that has a significant impact for the understanding of molecular biology. However, the quantitative analysis of protein secondary structures based on CD spectra is still a hard work due to the serious overlap of the spectra corresponding to different structural motifs. Here, Tchebichef image moment (TM) approach is introduced for the first time, which can effectively extract the chemical features in CD spectra for the quantitative analysis of protein secondary structures. The proposed approach was applied to analyze reference set. and the obtained results were evaluated by the strict statistical parameters such as correlation coefficient, cross-validation correlation coefficient and root mean squared error. Compared with several specialized prediction methods, TM approach provided satisfactory results, especially for turns and unordered structures. Our study indicates that TM approach can be regarded as a feasible tool for the analysis of the secondary structures of proteins based on CD spectra. An available TMs package is provided and can be used directly for secondary structures prediction. This article is protected by copyright. All rights reserved. © 2018 Wiley Periodicals, Inc.

Systematic study of magnetic linear dichroism and birefringence in (Ga,Mn)As

Czech Academy of Sciences Publication Activity Database

Tesařová, N.; Ostatnický, T.; Novák, Vít; Olejník, Kamil; Šubrt, J.; Reichlová, Helena; Ellis, C.T.; Mukherjee, A.; Lee, J.; Sipahi, G.M.; Sinova, Jairo; Hamrle, J.; Jungwirth, Tomáš; Němec, P.; Cerne, J.; Výborný, Karel

2014-01-01

Roč. 89, č. 8 (2014), , , "085203-1"-"085203-14" ISSN 1098-0121 R&D Projects: GA MŠk(CZ) LM2011026 EU Projects: European Commission(XE) 268066 - 0MSPIN Grant - others:AV ČR(CZ) AP0801 Program:Akademická prémie - Praemium Academiae Institutional support: RVO:68378271 Keywords : ferromagnetic semiconductors * magneto-optics Subject RIV: BH - Optics, Masers, Lasers Impact factor: 3.736, year: 2014

Characterization of linear forms of the circular enterocin AS-48 obtained by limited proteolysis

NARCIS (Netherlands)

Montalbán-López, Manuel; Spolaore, Barbara; Pinato, Odra; Martínez-Bueno, Manuel; Valdivia, Eva; Maqueda, Mercedes; Fontana, Angelo

2008-01-01

AS-48 is a 70-residue circular peptide from Enterococcus faecalis with a broad antibacterial activity. Here, we produced by limited proteolysis a protein species carrying a single nicking and fragments of 55 and 38 residues. Nicked AS-48 showed a lower helicity by far-ultraviolet circular dichroism

Synthesis and conformational analysis of linear homo- and heterooligomers from novel 2-C-branched sugar amino acids (SAAs).

Science.gov (United States)

Tian, Guang-Zong; Hu, Jing; Zhang, Heng-Xi; Rademacher, Christoph; Zou, Xiao-Peng; Zheng, Hong-Ning; Xu, Fei; Wang, Xiao-Li; Linker, Torsten; Yin, Jian

2018-04-26

Sugar amino acids (SAAs), as biologically interesting structures bearing both amino and carboxylic acid functional groups represent an important class of multifunctional building blocks. In this study, we develop an easy access to novel SAAs in only three steps starting from nitro compounds in high yields in analytically pure form, easily available by ceric (IV) mediated radical additions. Such novel SAAs have been applied in the assembly of total nine carbopeptoids with the form of linear homo- and heterooligomers for the structural investigations employing circular dichroism (CD) spectroscopy, which suggest that the carbopeptoids emerge a well-extended, left (or right)-handed conformation similar to polyproline II (PPII) helices. NMR studies also clearly demonstrated the presence of ordered secondary structural elements. 2D-ROESY spectra were acquired to identify i+1 NH ↔  i C 1 H, i C 2 H correlations which support the conformational analysis of tetramers by CD spectroscopy. These findings provide interesting information of SAAs and their oligomers as potential scaffolds for discovering new drugs and materials.

Synchrotron radiation circular dichroism spectroscopy study of recombinant T β4 folding

Science.gov (United States)

Huang, Yung-Chin; Chu, Hsueh-Liang; Chen, Peng-Jen; Chang, Chia-Ching

Thymosin beta 4 (T β4) is a 43-amino acid small peptide, has been demonstrated that it can promote cardiac repair, wound repair, tissue protection, and involve in the proliferation of blood cell precursor stem cells of bone marrow. Moreover, T β4 has been identified as a multifunction intrinsically disordered protein, which is lacking the stable tertiary structure. Owing to the small size and disordered character, the T β4 protein degrades rapidly and the storage condition is critical. Therefore, it is not easy to reveal its folding mechanism of native T β4. However, recombinant T β4 protein (rT β4), which fused with a 5-kDa peptide in its amino-terminal, is stable and possesses identical function of T β4. Therefore, rT β4 can be used to study its folding mechanism. By using over-critical folding process, stable folding intermediates of rT β4 can be obtained. Structure analysis of folding intermediates by synchrotron radiation circular dichroism (SRCD) and fluorescence spectroscopies indicate that rT β4 is a random coli major protein and its hydrophobic region becomes compact gradually. Moreover, the rT β4 folding is a two state transition. Thermal denaturation analysis indicates that rT β4 lacks stable tertiary structure. These results indicated that rT β4, similar to T β4, is an intrinsically disordered protein. Research is supported by MOST, Taiwan. MOST 103-2112-M-009-011-MY3. Corresponding author: Chia-Ching Chang; ccchang01@faculty.nctu.edu.tw.

Reduction of Linear Programming to Linear Approximation

OpenAIRE

Vaserstein, Leonid N.

2006-01-01

It is well known that every Chebyshev linear approximation problem can be reduced to a linear program. In this paper we show that conversely every linear program can be reduced to a Chebyshev linear approximation problem.

Spin reorientation transitions of Fe/Ni/Cu(001) studied by using the depth-resolved X-ray magnetic circular dichroism technique

International Nuclear Information System (INIS)

Abe, Hitoshi; Amemiya, Kenta; Matsumura, Daiju; Kitagawa, Soichiro; Watanabe, Hirokazu; Yokoyama, Toshihiko; Ohta, Toshiaki

2006-01-01

The spin reorientation transition (SRT) of Ni/Cu(001) induced by Fe deposition was investigated using the X-ray magnetic circular dichroism (XMCD) method. In-plane magnetized Ni films (= =10ML) also exhibit a transition to in-plane by 1-2ML Fe deposition. A precise magnetic anisotropy phase diagram was obtained using a combination of wedge-shaped Ni samples and stepwise Fe deposition. Magnetic anisotropy energies in the bulk, surface and interface layers of Ni films were separately determined using the depth-resolved XMCD technique, while values in the 1ML and 2ML portions of the Fe films were obtained from the conventional XMCD measurements. The origin of the SRTs is successfully explained with a simple phenomenological layer model using the obtained magnetic anisotropy energies. es

Spectropolarimetry biopsies of the cervix at an early cancer and dysplasia

Science.gov (United States)

Yermolenko, S. B.; Peresunko, O. P.; Babechko, N. J.

2015-11-01

The analysis of the spectral anisotropic properties of layers of oncologic modified biological tissues with precancerous condition (CIN) and with cancer formation (G) of cervix according to linear dichroism determined in the wavelength range 300-800 nm was conducted. Comparison of results of animal testing of samples of biological samples oncologic modified human tissue was conducted, introduction of differentiation criterion spectropolarimetric precancerous condition and the stage cancer formation in the spectral band of 390-410 nm was proposed. Appropriate diagnostically important changes in the value ranges of linear dichroism at each stage of cancer formation (high- and low-grade dysplasia, high and low-grade adenocarcinoma) was determined. A differential method for diagnosis of epithelial cells in the above diseases was suggested.

A rapid alternative to X-ray crystallography for chiral determination: case studies of vibrational circular dichroism (VCD) to advance drug discovery projects.

Science.gov (United States)

Wesolowski, Steven S; Pivonka, Don E

2013-07-15

The absolute stereochemistry of chiral drugs is usually established via X-ray crystallography. However, vibrational circular dichroism (VCD) spectroscopy coupled with quantum mechanics simulations offers a rapid alternative to crystallography and is readily applied to both crystalline and non-crystalline samples. VCD is an effective complement to X-ray analysis of drug candidates, and it can be used as a high-throughput means of assessing absolute stereochemistry at all phases of the discovery process (hundreds of assignments per year). The practical implementation (or fee-for-service outsourcing) of VCD and selected case studies are illustrated with an emphasis on providing utility and impact to pharmaceutical discovery programs. Copyright © 2013 Elsevier Ltd. All rights reserved.

Effects of dynamic diffraction conditions on magnetic parameter determination in a double perovskite Sr_2FeMoO_6 using electron energy-loss magnetic chiral dichroism

International Nuclear Information System (INIS)

Wang, Z.C.; Zhong, X.Y.; Jin, L.; Chen, X.F.; Moritomo, Y.; Mayer, J.

2017-01-01

Electron energy-loss magnetic chiral dichroism (EMCD) spectroscopy, which is similar to the well-established X-ray magnetic circular dichroism spectroscopy (XMCD), can determine the quantitative magnetic parameters of materials with high spatial resolution. One of the major obstacles in quantitative analysis using the EMCD technique is the relatively poor signal-to-noise ratio (SNR), compared to XMCD. Here, in the example of a double perovskite Sr_2FeMoO_6, we predicted the optimal dynamical diffraction conditions such as sample thickness, crystallographic orientation and detection aperture position by theoretical simulations. By using the optimized conditions, we showed that the SNR of experimental EMCD spectra can be significantly improved and the error of quantitative magnetic parameter determined by EMCD technique can be remarkably lowered. Our results demonstrate that, with enhanced SNR, the EMCD technique can be a unique tool to understand the structure-property relationship of magnetic materials particularly in the high-density magnetic recording and spintronic devices by quantitatively determining magnetic structure and properties at the nanometer scale. - Highlights: • We demonstrate how to choose the optimal experimental conditions by using dynamical diffraction calculations in Sr_2FeMoO_6. • With optimized diffraction conditions, the signal-to-noise ratio of experimental EMCD spectra has been significantly improved. • We have determined orbital to spin magnetic moment ratio of Sr_2FeMoO_6 quantitatively. • We have discussed the effects of dynamical diffraction conditions on the error bar of quantitative magnetic parameters.

Wavelength dependent photoelectron circular dichroism of limonene studied by femtosecond multiphoton laser ionization and electron-ion coincidence imaging

Science.gov (United States)

Rafiee Fanood, Mohammad M.; Janssen, Maurice H. M.; Powis, Ivan

2016-09-01

Enantiomers of the monoterpene limonene have been investigated by (2 + 1) resonance enhanced multiphoton ionization and photoelectron circular dichroism employing tuneable, circularly polarized femtosecond laser pulses. Electron imaging detection provides 3D momentum measurement while electron-ion coincidence detection can be used to mass-tag individual electrons. Additional filtering, by accepting only parent ion tagged electrons, can be then used to provide discrimination against higher energy dissociative ionization mechanisms where more than three photons are absorbed to better delineate the two photon resonant, one photon ionization pathway. The promotion of different vibrational levels and, tentatively, different electronic ion core configurations in the intermediate Rydberg states can be achieved with different laser excitation wavelengths (420 nm, 412 nm, and 392 nm), in turn producing different state distributions in the resulting cations. Strong chiral asymmetries in the lab frame photoelectron angular distributions are quantified, and a comparison made with a single photon (synchrotron radiation) measurement at an equivalent photon energy.

Laser mass spectrometry with circularly polarized light: circular dichroism of cold molecules in a supersonic gas beam.

Science.gov (United States)

Titze, Katharina; Zollitsch, Tilo; Heiz, Ulrich; Boesl, Ulrich

2014-09-15

An experiment on chiral molecules that combines circular dichroism (CD) spectroscopy, mass-selective detection by laser mass spectrometry (MS), and cooling of molecules by using a supersonic beam is presented. The combination of the former two techniques (CD-laser-MS) is a new method to investigate chiral molecules and is now used by several research groups. Cooling in a supersonic beam supplies a substantial increase in spectroscopic resolution, a feature that has not yet been used in CD spectroscopy. In the experiments reported herein, a large variation in the electronic CD of carbonyl 3-methylcyclopentanone was observed depending on the excited vibrational modes in the n → π* transition. This finding should be of interest for the detection of chiral molecules and for the theoretical understanding of the CD of vibronic bands. It is expected that this effect will show up in other chiral carbonyls because the n → π* transition is typical for the carbonyl group. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Conformational study of bovine lactoferricin in membrane-micking conditions by molecular dynamics simulation and circular dichroism.

Science.gov (United States)

Daidone, Isabella; Magliano, Alessandro; Di Nola, Alfredo; Mignogna, Giuseppina; Clarkson, Matilda Manuela; Lizzi, Anna Rita; Oratore, Arduino; Mazza, Fernando

2011-04-01

Lactoferricins are potent antimicrobial peptides released by pepsin cleavage of Lactoferrins. Bovine Lactoferricin (LfcinB) has higher activity than the intact bovine Lactoferrin, and is the most active among the other Lactoferricins of human, murine and caprine origin. In the intact protein the fragment corresponding to LfcinB is in an helical conformation, while in water LfcinB adopts an amphipathic β-hairpin structure. However, whether any of these structural motifs is the antibacterial active conformation, i.e., the one interacting with bacterial membrane components, remains to be seen. Here we present Circular Dichroism (CD) spectra and Molecular Dynamics (MD) simulations indicating that in membrane-mimicking solvents the LfcinB adopts an amphipathic β-hairpin structure similar to that observed in water, but differing in the dynamic behavior of the side-chains of the two tryptophan residues. In the membrane-mimicking solvent these side-chains show a high propensity to point towards the hydrophobic environment, rather than being in the hydrophobic core as seen in water, while the backbone preserves the hairpin conformation as found in water. These results suggest that the tryptophans might act as anchors pulling the stable, solvent-invariant hairpin structure into the membrane.

Transfer of chirality from adsorbed chiral molecules to the substrates highlighted by circular dichroism in angle-resolved valence photoelectron spectroscopy

DEFF Research Database (Denmark)

Contini, G.; Turchini, S.; Sanna, Simone

2012-01-01

Studies of self-assembled chiral molecules on achiral metallic surfaces have mostly focused on the determination of the geometry of adsorbates and their electronic structure. The aim of this paper is to provide direct information on the chirality character of the system and on the chirality...... transfer from molecules to substrate by means of circular dichroism in the angular distribution of valence photoelectrons for the extended domain of the chiral self-assembled molecular structure, formed by alaninol adsorbed on Cu(100). We show, by the dichroic behavior of a mixed molecule–copper valence...... state, that the presence of molecular chiral domains induces asymmetry in the interaction with the substrate and locally transfers the chiral character to the underlying metal atoms participating in the adsorption process; combined information related to the asymmetry of the initial electronic state...

Vibrational circular dichroism of a 2,5-diketopiperazine (DKP) peptide: Evidence for dimer formation in cyclo LL or LD diphenylalanine in the solid state.

Science.gov (United States)

Pérez-Mellor, Ariel; Zehnacker, Anne

2017-02-01

The diastereomer diketopiperazine (DKP) peptides built on phenylalanine, namely, cyclo diphenylalanine LPhe-LPhe and LPhe-DPhe, were studied in the solid phase by vibrational circular dichroism (VCD) coupled to quantum chemical calculations. The unit structure of cyclo LPhe-LPhe in KBr pellets is a dimer bridged by two strong NH…O hydrogen bonds. The intense bisignate signature in the CO stretch region is interpreted in terms of two contributions arising from the free COs of the dimer and the antisymmetrical combination of the bound COs. In contrast, cyclo LPhe-DPhe shows no VCD signal in relation to its symmetric nature. © 2017 Wiley Periodicals, Inc.

Linear versus non-linear supersymmetry, in general

Energy Technology Data Exchange (ETDEWEB)

Ferrara, Sergio [Theoretical Physics Department, CERN,CH-1211 Geneva 23 (Switzerland); INFN - Laboratori Nazionali di Frascati,Via Enrico Fermi 40, I-00044 Frascati (Italy); Department of Physics and Astronomy, UniversityC.L.A.,Los Angeles, CA 90095-1547 (United States); Kallosh, Renata [SITP and Department of Physics, Stanford University,Stanford, California 94305 (United States); Proeyen, Antoine Van [Institute for Theoretical Physics, Katholieke Universiteit Leuven,Celestijnenlaan 200D, B-3001 Leuven (Belgium); Wrase, Timm [Institute for Theoretical Physics, Technische Universität Wien,Wiedner Hauptstr. 8-10, A-1040 Vienna (Austria)

2016-04-12

We study superconformal and supergravity models with constrained superfields. The underlying version of such models with all unconstrained superfields and linearly realized supersymmetry is presented here, in addition to the physical multiplets there are Lagrange multiplier (LM) superfields. Once the equations of motion for the LM superfields are solved, some of the physical superfields become constrained. The linear supersymmetry of the original models becomes non-linearly realized, its exact form can be deduced from the original linear supersymmetry. Known examples of constrained superfields are shown to require the following LM’s: chiral superfields, linear superfields, general complex superfields, some of them are multiplets with a spin.

Linear versus non-linear supersymmetry, in general

International Nuclear Information System (INIS)

Ferrara, Sergio; Kallosh, Renata; Proeyen, Antoine Van; Wrase, Timm

2016-01-01

We study superconformal and supergravity models with constrained superfields. The underlying version of such models with all unconstrained superfields and linearly realized supersymmetry is presented here, in addition to the physical multiplets there are Lagrange multiplier (LM) superfields. Once the equations of motion for the LM superfields are solved, some of the physical superfields become constrained. The linear supersymmetry of the original models becomes non-linearly realized, its exact form can be deduced from the original linear supersymmetry. Known examples of constrained superfields are shown to require the following LM’s: chiral superfields, linear superfields, general complex superfields, some of them are multiplets with a spin.

Investigation of binding behaviour of procainamide hydrochloride with human serum albumin using synchronous, 3D fluorescence and circular dichroism

Directory of Open Access Journals (Sweden)

Kirthi Byadagi

2017-04-01

Full Text Available Interaction of procainamide hydrochloride (PAH with human serum albumin (HSA is of great significance in understanding the pharmacokinetic and pharmacodynamic mechanisms of the drug. Multi-spectroscopic techniques were used to investigate the binding mode of PAH to HSA and results revealed the presence of static type of quenching mechanism. The number of binding sites, binding constants and thermodynamic parameters were calculated. The results showed a spontaneous binding of PAH to HSA and hydrophobic interactions played a major role. In addition, the distance between PAH and the Trp–214 was estimated employing the Förster's theory. Site marker competitive experiments indicated that the binding of PAH to HSA primarily took place in subdomain IIA (Sudlow's site I. The influence of interference of some common metal ions on the binding of PAH to HSA was studied. Synchronous fluorescence spectra (SFS, 3D fluorescence spectra and circular dichroism (CD results indicated the conformational changes in the structure of HSA.

Conformational analysis of quinine and its pseudo enantiomer quinidine: a combined jet-cooled spectroscopy and vibrational circular dichroism study.

Science.gov (United States)

Sen, Ananya; Bouchet, Aude; Lepère, Valeria; Le Barbu-Debus, Katia; Scuderi, D; Piuzzi, F; Zehnacker-Rentien, A

2012-08-16

Laser-desorbed quinine and quinidine have been studied in the gas phase by combining supersonic expansion with laser spectroscopy, namely, laser-induced fluorescence (LIF), resonance-enhanced multiphoton ionization (REMPI), and IR-UV double resonance experiments. Density funtional theory (DFT) calculations have been done in conjunction with the experimental work. The first electronic transition of quinine and quinidine is of π-π* nature, and the studied molecules weakly fluoresce in the gas phase, in contrast to what was observed in solution (Qin, W. W.; et al. J. Phys. Chem. C2009, 113, 11790). The two pseudo enantiomers quinine and quinidine show limited differences in the gas phase; their main conformation is of open type as it is in solution. However, vibrational circular dichroism (VCD) experiments in solution show that additional conformers exist in condensed phase for quinidine, which are not observed for quinine. This difference in behavior between the two pseudo enantiomers is discussed.

Kaempferol-human serum albumin interaction: Characterization of the induced chirality upon binding by experimental circular dichroism and TDDFT calculations

Science.gov (United States)

Matei, Iulia; Ionescu, Sorana; Hillebrand, Mihaela

2012-10-01

The experimental induced circular dichroism (ICD) and absorption spectra of the achiral flavonoid kaempferol upon binding to human serum albumin (HSA) were correlated to electronic CD and UV-vis spectra theoretically predicted by time-dependent density functional theory (TDDFT). The neutral and four anionic species of kaempferol in various conformations were considered in the calculations. The appearance of the experimental ICD signal was rationalized in terms of kaempferol binding to HSA in a distorted, chiral, rigid conformation. The comparison between the experimental and simulated spectra allowed for the identification of the kaempferol species that binds to HSA, namely the anion generated by deprotonation of the hydroxyl group in position 7. This approach constitutes a convenient method for evidencing the binding species and for determining its conformation in the binding pocket of the protein. Its main advantage over the UV-vis absorption method lays in the fact that only the bound ligand species gives an ICD signal.

Determination of the Absolute Configurations Using Exciton Chirality Method for Vibrational Circular Dichroism: Right Answers for the Wrong Reasons?

Science.gov (United States)

Covington, Cody L; Nicu, Valentin P; Polavarapu, Prasad L

2015-10-22

Quantum chemical (QC) predictions of vibrational circular dichroism (VCD) spectra for the keto form of 3-benzoylcamphor and conformationally flexible diacetates of spiroindicumide A and B are presented. The exciton chirality (EC) model has been briefly reviewed, and a procedure to evaluate the relevance of the EC model has been presented. The QC results are compared with literature experimental VCD spectra as well as with those obtained using the EC model for VCD. These comparisons reveal that the EC contributions to bisignate VCD couplets associated with the C═O stretching vibrations of benzoylcamphor, spiroindicumide A diacetate, and spiroindicumide B diacetate are only ∼30%, ∼3%, and ∼15%, respectively. With such meager EC contributions, the correct absolute configurations (ACs) suggested in the literature for spiroindicumide A diacetate and spiroindicumide B diacetate molecules using the EC concepts can be considered fortuitous. The possibilities for obtaining wrong AC predictions using the EC concepts for VCD are identified, and guidelines for the future use of this model are presented.

Foundations of linear and generalized linear models

CERN Document Server

Agresti, Alan

2015-01-01

A valuable overview of the most important ideas and results in statistical analysis Written by a highly-experienced author, Foundations of Linear and Generalized Linear Models is a clear and comprehensive guide to the key concepts and results of linear statistical models. The book presents a broad, in-depth overview of the most commonly used statistical models by discussing the theory underlying the models, R software applications, and examples with crafted models to elucidate key ideas and promote practical model building. The book begins by illustrating the fundamentals of linear models,

A high-performance liquid chromatography-electronic circular dichroism online method for assessing the absolute enantiomeric excess and conversion ratio of asymmetric reactions

Science.gov (United States)

Zhang, Xiang; Wang, Mingchao; Li, Li; Yin, Dali

2017-03-01

Asymmetric reactions often need to be evaluated during the synthesis of chiral compounds. However, traditional evaluation methods require the isolation of the individual enantiomer, which is tedious and time-consuming. Thus, it is desirable to develop simple, practical online detection methods. We developed a method based on high-performance liquid chromatography-electronic circular dichroism (HPLC-ECD) that simultaneously analyzes the material conversion ratio and absolute optical purity of each enantiomer. In particular, only a reverse-phase C18 column instead of a chiral column is required in our method because the ECD measurement provides a g-factor that describes the ratio of each enantiomer in the mixtures. We used our method to analyze the asymmetric hydrosilylation of β-enamino esters, and we discussed the advantage, feasibility, and effectiveness of this new methodology.

On the linear programming bound for linear Lee codes.

Science.gov (United States)

Astola, Helena; Tabus, Ioan

2016-01-01

Based on an invariance-type property of the Lee-compositions of a linear Lee code, additional equality constraints can be introduced to the linear programming problem of linear Lee codes. In this paper, we formulate this property in terms of an action of the multiplicative group of the field [Formula: see text] on the set of Lee-compositions. We show some useful properties of certain sums of Lee-numbers, which are the eigenvalues of the Lee association scheme, appearing in the linear programming problem of linear Lee codes. Using the additional equality constraints, we formulate the linear programming problem of linear Lee codes in a very compact form, leading to a fast execution, which allows to efficiently compute the bounds for large parameter values of the linear codes.

Near-infrared dichroism of a mesogenic transition metal complex and its solubility in nematic hosts

International Nuclear Information System (INIS)

Marshall, K.L.; Jacobs, S.D.

1987-01-01

A transition metal complex possessing the nematic phase, bis (p-n-butylstyryl-1, 2-dithiolato) nickel, was synthesized and its optical properties and solubility in the nematic hosts K15 and MBBA were investigated. The metal complex displayed a high solubility in both host materials (up to 10% wt/wt) and a strong near-infrared absorption band centered at 860 nm. A blocking extinction of greater than OD = 3 was obtained with a 100 micron pathlength of a 0.5% wt/wt mixture of the nematic metal complex in K15, suggesting its usefulness for passive blocking of near infrared radiation. A 24 micron thick, homogeneously aligned guest-host cell containing a 1% wt/wt mixture of the metal complex in K15 possessed a contrast ratio of nearly 5:1 and a blocking extinction of OD = 3.5 at 860 nm, demonstrating for the first time the existence of near-infrared dichroism in this class of materials. The solubility and blocking extinction of the mesogenic metal complex in K15 was considerably superior to the non-mesogenic near ir laser dye bis(dimethylaminodithiobenzil) nickel in the same host. An interaction of the nematic metal complex in mixtures with MBBA which resulted in the creation of a new absorption band at 1050 nm was also observed. 21 refs., 9 figs

Probing Magnetism in the Vortex Phase of PuCoGa_{5} by X-Ray Magnetic Circular Dichroism.

Science.gov (United States)

Magnani, N; Eloirdi, R; Wilhelm, F; Colineau, E; Griveau, J-C; Shick, A B; Lander, G H; Rogalev, A; Caciuffo, R

2017-10-13

We measure x-ray magnetic circular dichroism (XMCD) spectra at the Pu M_{4,5} absorption edges from a newly prepared high-quality single crystal of the heavy-fermion superconductor ^{242}PuCoGa_{5}, exhibiting a critical temperature T_{c}=18.7  K. The experiment probes the vortex phase below T_{c} and shows that an external magnetic field induces a Pu 5f magnetic moment at 2 K equal to the temperature-independent moment measured in the normal phase up to 300 K by a superconducting quantum interference device. This observation is in agreement with theoretical models claiming that the Pu atoms in PuCoGa_{5} have a nonmagnetic singlet ground state resulting from the hybridization of the conduction electrons with the intermediate-valence 5f electronic shell. Unexpectedly, XMCD spectra show that the orbital component of the 5f magnetic moment increases significantly between 30 and 2 K; the antiparallel spin component increases as well, leaving the total moment practically constant. We suggest that this indicates a low-temperature breakdown of the complete Kondo-like screening of the local 5f moment.

Circular dichroism studies of low molecular weight hydrogelators: The use of SRCD and addressing practical issues.

Science.gov (United States)

Sitsanidis, Efstratios D; Piras, Carmen C; Alexander, Bruce D; Siligardi, Giuliano; Jávorfi, Tamás; Hall, Andrew J; Edwards, Alison A

2018-04-12

Circular dichroism (CD) spectroscopy has been used extensively for the investigation of the conformation and configuration of chiral molecules, but its use for evaluating the mode of self-assembly in soft materials has been limited. Herein, we report a protocol for the study of such materials by electronic CD spectroscopy using commercial/benchtop instruments and synchrotron radiation (SR) using the B23 beamline available at Diamond Light Source. The use of the B23 beamtime for SRCD was advantageous because of the unique enhanced spatial resolution achieved because of its highly collimated and small beamlight cross section (ca. 250 μm) and higher photon flux in the far UV region (175-250 nm) enhancing the signal-to-noise ratio relative to benchtop CD instruments. A set of low molecular weight (LMW) hydrogelators, comprising two Fmoc-protected enantiomeric monosaccharides and one Fmoc dipeptide (Fmoc-FF), were studied. The research focused on the optimization of sample preparation and handling, which then enabled the characterization of sample conformational homogeneity and thermal stability. CD spectroscopy, in combination with other spectroscopic techniques and microscopy, will allow a better insight into the self-assembly of chiral building blocks into higher order structural architectures. © 2018 Wiley Periodicals, Inc.

Soft X-ray magnetic dichroism and Faraday rotation measured with linearly polarised light

Czech Academy of Sciences Publication Activity Database

Mertins, H. Ch.; Schäfers, F.; Gaupp, A.; Gudat, W.; Kuneš, Jan; Oppeneer, P. M.

467-468, - (2001), s. 1407-1410 ISSN 0168-9002 Grant - others:ERBFM(XX) GECT 980105; SFB(XX) 463 Institutional research plan: CEZ:AV0Z1010914 Keywords : Faraday-effect * magneto-optical effects * optical properties of consensed matter * synchrotron radiation * X-ray Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.026, year: 2001

Linear algebra

CERN Document Server

Shilov, Georgi E

1977-01-01

Covers determinants, linear spaces, systems of linear equations, linear functions of a vector argument, coordinate transformations, the canonical form of the matrix of a linear operator, bilinear and quadratic forms, Euclidean spaces, unitary spaces, quadratic forms in Euclidean and unitary spaces, finite-dimensional space. Problems with hints and answers.

Absorption spectra of adenocarcinoma and squamous cell carcinoma cervical tissues

Science.gov (United States)

Ivashko, Pavlo; Peresunko, Olexander; Zelinska, Natalia; Alonova, Marina

2014-08-01

We studied a methods of assessment of a connective tissue of cervix in terms of specific volume of fibrous component and an optical density of staining of connective tissue fibers in the stroma of squamous cancer and cervix adenocarcinoma. An absorption spectra of blood plasma of the patients suffering from squamous cancer and cervix adenocarcinoma both before the surgery and in postsurgical periods were obtained. Linear dichroism measurements transmittance in polarized light at different orientations of the polarization plane relative to the direction of the dominant orientation in the structure of the sample of biotissues of stroma of squamous cancer and cervix adenocarcinoma were carried. Results of the investigation of the tumor tissues showed that the magnitude of the linear dichroism Δ is insignificant in the researched spectral range λ=280-840 nm and specific regularities in its change observed short-wave ranges.

Comparison of absorption spectra of adenocarcinoma and squamous cell carcinoma cervical tissue

Science.gov (United States)

Peresunko, O. P.; Zelinska, N. V.; Prydij, O. G.; Zymnyakov, D. A.; Ushakova, O. V.

2013-12-01

We studied a methods of assessment of a connective tissue of cervix in terms of specific volume of fibrous component and an optical density of staining of connective tissue fibers in the stroma of squamous cancer and cervix adenocarcinoma. An absorption spectra of blood plasma of the patients suffering from squamous cancer and cervix adenocarcinoma both before the surgery and in postsurgical periods were obtained. Linear dichroism measurements transmittance in polarized light at different orientations of the polarization plane relative to the direction of the dominant orientation in the structure of the sample of biotissues of stroma of squamous cancer and cervix adenocarcinoma were carried. Results of the investigation of the tumor tissues showed that the magnitude of the linear dichroism Δ is insignificant in the researched spectral range λ=280-840 nm and specific regularities in its change observed short-wave ranges.

Electronic transitions of fluorene, dibenzofuran, carbazole, and dibenzothiophene

DEFF Research Database (Denmark)

Nguyen, Duy Duc; Trunk, John; Nakhimovsky, Lina

2010-01-01

A comparative study of the electronic transitions of fluorene and its hetero-analogues dibenzofuran, carbazole, and dibenzothiophene was performed in a wide energy range. Gas phase, crystal phase, and linear dichroism electronic transmittance spectra were measured with synchrotron radiation...

Magnetocrystalline Anisotropy of Magnetic Grains in Co80Pt20:Oxide Thin Films Probed by X-ray Magnetic Circular Dichroism

Energy Technology Data Exchange (ETDEWEB)

Zhang, W.; Morton, S. A.; Wong, P. K. J.; Arenholz, E.; Lu, B.; Cheng, T. Y.; Xu, Y. B.; Laan, G. van der; Hu, X.F

2011-01-12

Using angle-dependent x-ray magnetic circular dichroism, we have measured magnetic hysteresis loops at the Co L2,3 edges of oxide-doped Co80Pt20 thin films. The magnetocrystalline anisotropy energy (MAE) of the Co atoms, which is the main source of the magnetocrystalline anisotropy of the CoPt magnetic grains, has been determined directly from these element-specific hysteresis loops. When the oxide volume fraction (OVF) is increased from 16.6% to 20.7%, the Co MAE has been found to decrease from 0.117 meV/atom to 0.076 meV/atom. While a larger OVF helps one to achieve a smaller grain size, it reduces the magnetocrystalline anisotropy, as demonstrated unambiguously from the direct Co MAE measurements. Our results suggest that those Co80Pt20:oxide films with an OVF between 19.1% and 20.7% are suitable candidates for high-density magnetic recording.

Linear and non-linear optics of condensed matter

International Nuclear Information System (INIS)

McLean, T.P.

1977-01-01

Part I - Linear optics: 1. General introduction. 2. Frequency dependence of epsilon(ω, k vector). 3. Wave-vector dependence of epsilon(ω, k vector). 4. Tensor character of epsilon(ω, k vector). Part II - Non-linear optics: 5. Introduction. 6. A classical theory of non-linear response in one dimension. 7. The generalization to three dimensions. 8. General properties of the polarizability tensors. 9. The phase-matching condition. 10. Propagation in a non-linear dielectric. 11. Second harmonic generation. 12. Coupling of three waves. 13. Materials and their non-linearities. 14. Processes involving energy exchange with the medium. 15. Two-photon absorption. 16. Stimulated Raman effect. 17. Electro-optic effects. 18. Limitations of the approach presented here. (author)

Photo-physics study of an hydroxy-quinoline derivative as inhibitor of Pim-1 kinase

DEFF Research Database (Denmark)

Lamhasni, T.; Aitlyazidi, S.; Hnach, M.

2013-01-01

The photophysical properties of the antiviral 7-nicotinoyl-styrylquinoline (MB96) were investigated by means of UV-Vis linear dichroism (LD) spectroscopy on molecular samples aligned in stretched polyvinylalcohol (PVA), supported by Time Dependent Density Functional Theory (TD-DFT) calculations...

Linearity and Non-linearity of Photorefractive effect in Materials ...

African Journals Online (AJOL)

In this paper we have studied the Linearity and Non-linearity of Photorefractive effect in materials using the band transport model. For low light beam intensities the change in the refractive index is proportional to the electric field for linear optics while for non- linear optics the change in refractive index is directly proportional ...

Effects of dynamic diffraction conditions on magnetic parameter determination in a double perovskite Sr{sub 2}FeMoO{sub 6} using electron energy-loss magnetic chiral dichroism

Energy Technology Data Exchange (ETDEWEB)

Wang, Z.C. [National Center for Electron Microscopy in Beijing, Key Laboratory of Advanced Materials (MOE), The State Key Laboratory of New Ceramics and Fine Processing, School of Materials Science and Engineering, Tsinghua University, Beijing 100084 (China); Zhong, X.Y., E-mail: xyzhong@mail.tsinghua.edu.cn [National Center for Electron Microscopy in Beijing, Key Laboratory of Advanced Materials (MOE), The State Key Laboratory of New Ceramics and Fine Processing, School of Materials Science and Engineering, Tsinghua University, Beijing 100084 (China); Jin, L. [Peter Grünberg Institute and Ernst Ruska-Centre for Microscopy and Spectroscopy with Electrons (ER-C), Forschungszentrum Jülich, 52425 Jülich (Germany); Chen, X.F. [National Center for Electron Microscopy in Beijing, Key Laboratory of Advanced Materials (MOE), The State Key Laboratory of New Ceramics and Fine Processing, School of Materials Science and Engineering, Tsinghua University, Beijing 100084 (China); Moritomo, Y. [Graduate School of Pure & Applied Science and Faculty of Pure & Applied Science, University of Tsukuba, Tennodai 1-1-1, Tsukuba, Ibaraki 305-7571 (Japan); Mayer, J. [Peter Grünberg Institute and Ernst Ruska-Centre for Microscopy and Spectroscopy with Electrons (ER-C), Forschungszentrum Jülich, 52425 Jülich (Germany); Central Facility for Electron Microscopy, RWTH Aachen University, 52074 Aachen (Germany)

2017-05-15

Electron energy-loss magnetic chiral dichroism (EMCD) spectroscopy, which is similar to the well-established X-ray magnetic circular dichroism spectroscopy (XMCD), can determine the quantitative magnetic parameters of materials with high spatial resolution. One of the major obstacles in quantitative analysis using the EMCD technique is the relatively poor signal-to-noise ratio (SNR), compared to XMCD. Here, in the example of a double perovskite Sr{sub 2}FeMoO{sub 6}, we predicted the optimal dynamical diffraction conditions such as sample thickness, crystallographic orientation and detection aperture position by theoretical simulations. By using the optimized conditions, we showed that the SNR of experimental EMCD spectra can be significantly improved and the error of quantitative magnetic parameter determined by EMCD technique can be remarkably lowered. Our results demonstrate that, with enhanced SNR, the EMCD technique can be a unique tool to understand the structure-property relationship of magnetic materials particularly in the high-density magnetic recording and spintronic devices by quantitatively determining magnetic structure and properties at the nanometer scale. - Highlights: • We demonstrate how to choose the optimal experimental conditions by using dynamical diffraction calculations in Sr{sub 2}FeMoO{sub 6}. • With optimized diffraction conditions, the signal-to-noise ratio of experimental EMCD spectra has been significantly improved. • We have determined orbital to spin magnetic moment ratio of Sr{sub 2}FeMoO{sub 6} quantitatively. • We have discussed the effects of dynamical diffraction conditions on the error bar of quantitative magnetic parameters.

Magnetic circular dichroism of LaMn sub 1 sub - sub x Al sub x O sub 3 sub + subdelta series of samples

CERN Document Server

Banerjee, A; Krishnan, R V; Dasannacharya, B A; Muro, T; Saitoh, Y; Imada, S; Suga, S

2003-01-01

We report magnetic circular dichroism (MCD) studies on the polycrystalline LaMn sub 1 sub - sub x Al sub x O sub 3 sub + subdelta series with x=0-0.2. The Mn-2p MCD was recorded in the temperature range from 45 to 300 K for samples with x=0, 0.075, 0.1 and 0.15. It was seen that unlike ac-susceptibility no second transition in MCD was observed at lower temperatures in the samples with x>=0.075 indicating that it is not intrinsic to the samples but arise out of the dynamics of ferromagnetic clusters in the polycrystalline sample. More significantly, the MCD signal persists even 100 K above the ferromagnetic T sub C confirming that the observation of the magnetic correlation above T sub C in bulk measurement is intrinsic to this type of systems.

Valley Zeeman splitting of monolayer MoS2 probed by low-field magnetic circular dichroism spectroscopy at room temperature

Science.gov (United States)

Wu, Y. J.; Shen, C.; Tan, Q. H.; Shi, J.; Liu, X. F.; Wu, Z. H.; Zhang, J.; Tan, P. H.; Zheng, H. Z.

2018-04-01

The valley Zeeman splitting of monolayer two-dimensional (2D) materials in the magnetic field plays an important role in the valley and spin manipulations. In general, a high magnetic field (6-65 T) and low temperature (2-30 K) were two key measurement conditions to observe the resolvable valley Zeeman splitting of monolayer 2D materials in current reported experiments. In this study, we experimentally demonstrate an effective measurement scheme by employing magnetic circular dichroism (MCD) spectroscopy, which enables us to distinguish the valley Zeeman splitting under a relatively low magnetic field of 1 T at room temperature. MCD peaks related to both A and B excitonic transitions in monolayer MoS2 can be clearly observed. Based on the MCD spectra under different magnetic fields (-3 to 3 T), we obtained the valley Zeeman splitting energy and the g-factors of A and B excitons, respectively. Our results show that MCD spectroscopy is a high-sensitive magneto-optical technique to explore the valley and spin manipulation in 2D materials.

Imaging linear and circular polarization features in leaves with complete Mueller matrix polarimetry.

Science.gov (United States)

Patty, C H Lucas; Luo, David A; Snik, Frans; Ariese, Freek; Buma, Wybren Jan; Ten Kate, Inge Loes; van Spanning, Rob J M; Sparks, William B; Germer, Thomas A; Garab, Győző; Kudenov, Michael W

2018-06-01

Spectropolarimetry of intact plant leaves allows to probe the molecular architecture of vegetation photosynthesis in a non-invasive and non-destructive way and, as such, can offer a wealth of physiological information. In addition to the molecular signals due to the photosynthetic machinery, the cell structure and its arrangement within a leaf can create and modify polarization signals. Using Mueller matrix polarimetry with rotating retarder modulation, we have visualized spatial variations in polarization in transmission around the chlorophyll a absorbance band from 650 nm to 710 nm. We show linear and circular polarization measurements of maple leaves and cultivated maize leaves and discuss the corresponding Mueller matrices and the Mueller matrix decompositions, which show distinct features in diattenuation, polarizance, retardance and depolarization. Importantly, while normal leaf tissue shows a typical split signal with both a negative and a positive peak in the induced fractional circular polarization and circular dichroism, the signals close to the veins only display a negative band. The results are similar to the negative band as reported earlier for single macrodomains. We discuss the possible role of the chloroplast orientation around the veins as a cause of this phenomenon. Systematic artefacts are ruled out as three independent measurements by different instruments gave similar results. These results provide better insight into circular polarization measurements on whole leaves and options for vegetation remote sensing using circular polarization. Copyright © 2018 The Author(s). Published by Elsevier B.V. All rights reserved.

Special set linear algebra and special set fuzzy linear algebra

OpenAIRE

Kandasamy, W. B. Vasantha; Smarandache, Florentin; Ilanthenral, K.

2009-01-01

The authors in this book introduce the notion of special set linear algebra and special set fuzzy Linear algebra, which is an extension of the notion set linear algebra and set fuzzy linear algebra. These concepts are best suited in the application of multi expert models and cryptology. This book has five chapters. In chapter one the basic concepts about set linear algebra is given in order to make this book a self contained one. The notion of special set linear algebra and their fuzzy analog...

Intramolecular hydrogen bonding

DEFF Research Database (Denmark)

Hansen, Bjarke Knud Vilster; Winther, Morten; Spanget-Larsen, Jens

2006-01-01

The vibrational structure of the title compound (DBM) was investigated by FTIR spectroscopy in liquid solutions, by FTIR linear dichroism (LD) measurements, and by Raman spectroscopy. The results were supported by the application of theoretical model calculations and analyzed with particular atte...

Lanthanide tris(β-diketonates) as useful probes for chirality determination of biological amino alcohols in vibrational circular dichroism: ligand to ligand chirality transfer in lanthanide coordination sphere.

Science.gov (United States)

Miyake, Hiroyuki; Terada, Keiko; Tsukube, Hiroshi

2014-06-01

A series of lanthanide tris(β-diketonates) functioned as useful chirality probes in the vibrational circular dichroism (VCD) characterization of biological amino alcohols. Various chiral amino alcohols induced intense VCD signals upon ternary complexation with racemic lanthanide tris(β-diketonates). The VCD signals observed around 1500 cm(-1) (β-diketonate IR absorption region) correlated well with the stereochemistry and enantiomeric purity of the targeted amino alcohol, while the corresponding monoalcohol, monoamine, and diol substrates induced very weak VCD signals. The high-coordination number and dynamic property of the lanthanide complex offer an effective chirality VCD probing of biological substrates. © 2014 Wiley Periodicals, Inc.

Magnetic circular Dichroism and Faraday rotation of cesium-argon excimers and cesium dimers

International Nuclear Information System (INIS)

Islam, M.A.

1981-01-01

Magnetic Circular Dichroism (MCD) and Faraday Rotation (FR) of excimer absorption bands in gases are measured to obtain the first direct information about the angular momentum quantum numbers and the angular momentum coupling schemes of excimer molecules. So far, there has been no experimental method to obtain information about the axial angular momentum and the angular momentum coupling schemes of excimer molecules. In this experiment, the MCD and the FR of cesium-argon excimer and cesium dimer absorption bands between 5000 A and 10,000 A are measured for the range of temperature from 116 0 to 355 0 C. Of particular interest is the blue wing of D 2 line in cesium which has been the subject of vigorous investigation. The measured MCD data at the blue wing of D 2 line clearly shows that the assignment of 2 μ/sub 1/2/ to this excited state assuming Hund's case (b) is a poor approximation. By a simple inspection of the MCD data, it is found that the coupling scheme is more nearly Hund's case (c) than Hynd's case (b). Several other new and interesting results are obtained. The blue wing associated with 5D transition in atomic cesium is devoid of MCD and exhibits strong MCD in the red wings. Thus, the assignment of 2 μ/sub 1/2/ and 2 π to the blue and red wings, respectively, assuming Hund's case (a) and (b), is a very good approximation. Again the yellow-green band associated with 7s-6s transition in atomic cesium shows no MCD. It is therefore also a good approximation to assign 2 μ/sub 1/2/ to the upper state assuming Hund's case (b). Much more information can be obtained by a detailed analysis of the MCD data

Linear Algebraic Method for Non-Linear Map Analysis

International Nuclear Information System (INIS)

Yu, L.; Nash, B.

2009-01-01

We present a newly developed method to analyze some non-linear dynamics problems such as the Henon map using a matrix analysis method from linear algebra. Choosing the Henon map as an example, we analyze the spectral structure, the tune-amplitude dependence, the variation of tune and amplitude during the particle motion, etc., using the method of Jordan decomposition which is widely used in conventional linear algebra.

Photochromism and polarization spectroscopy of p-methylthiobenzoylacetone

DEFF Research Database (Denmark)

Gorski, Alexander; Posokhov, Yevgen; Hansen, Bjarke Knud Vilster

2006-01-01

achieved by using irradiation wavelengths corresponding to differently polarized electronic transitions. This was followed by measurements of linear dichroism (LD) in the IR region. The analysis of the IR spectra, combined with the results of DFT B3LYP/cc-pVDZ calculations enabled determining...

Optical properties of helical cylindrical molecular aggregates : the homogeneous limit

NARCIS (Netherlands)

Didraga, C.; Klugkist, J.A.; Knoester, J.

2002-01-01

Using a Frenkel exciton model, we study the optical absorption spectrum and linear and circular dichroism (CD) spectra of cylindrical molecular aggregates. We demonstrate that such aggregates can always be described as a stack of molecular rings with nearest-neighbor rings rotated relative to each

Effects of PEG size on structure, function and stability of PEGylated BSA

DEFF Research Database (Denmark)

Plesner, Bitten; Fee, Conan J.; Westh, Peter

2011-01-01

The effects of PEGylation on the structural, thermal and functional stability of bovine serum albumin (BSA) were investigated using BSA and 6 linear mono-PEGylated BSA compounds. The secondary and tertiary structure of BSA measured by circular dichroism (CD) was independent of PEGylation. In cont...

Optical Properties of Helical Cylindrical Molecular Aggregates : The Homogeneous Limit

NARCIS (Netherlands)

Didraga, Cătălin; Klugkist, Joost A.; Knoester, Jasper

2002-01-01

Using a Frenkel exciton model, we study the optical absorption spectrum and linear and circular dichroism (CD) spectra of cylindrical molecular aggregates. We demonstrate that such aggregates can always be described as a stack of molecular rings with nearest-neighbor rings rotated relative to each

Vortex-Induced Alignment of a Water Soluble Supramolecular Nanofiber Composed of an Amphiphilic Dendrimer

Directory of Open Access Journals (Sweden)

Akihiko Tsuda

2013-06-01

Full Text Available We have synthesized a novel amphiphilic naphthalene imide bearing a cationic dendrimer wedge (NID. NID molecules in water self-assemble to form a two-dimensional ribbon, which further coils to give a linear supramolecular nanofiber. The sample solution showed linear dichroism (LD upon stirring of the solution, where NID nanofibers dominantly align at the center of vortex by hydrodynamic interaction with the downward torsional flows.

Determination of the Fe magnetic anisotropies and the CoO frozen spins in epitaxial CoO/Fe/Ag(001)

Energy Technology Data Exchange (ETDEWEB)

Meng, J. Li, Y.; Park, J. S.; Jenkins, C. A.; Arenholz, E.; Scholl, A.; Tan, A.; Son, H.; Zhao, H. W.; Hwang, Chanyong; Qiu, Z. Q.

2011-04-28

CoO/Fe/Ag(001) films were grown epitaxially and studied by X-ray Magnetic Circular Dichroism (XMCD) and X-ray Magnetic Linear Dichroism (XMLD). After field cooling along the Fe[100] axis to 80 K, exchange bias, uniaxial anisotropy, and 4-fold anisotropy of the films were determined by hysteresis loop and XMCD measurements by rotating the Fe magnetization within the film plane. The CoO frozen spins were determined by XMLD measurement as a function of CoO thickness.We find that among the exchange bias, uniaxial anisotropy, and 4-fold anisotropy, only the uniaxial magnetic anisotropy follows thickness dependence of the CoO frozen spins.

Element Specific Versus Integral Structural and Magnetic Properties of Co:ZnO and Gd:GaN Probed with Hard X-ray Absorption Spectroscopy

Directory of Open Access Journals (Sweden)

Andreas Ney

2010-06-01

Full Text Available Dilute magnetic semiconductors (DMS are envisioned as sources of spin-polarized carriers for future semiconductor devices which simultaneously utilize spin and charge of the carriers. The hope of discovering a DMS with ferromagnetic order up to room temperature still motivates research on suitable DMS materials. Two candidate wide-band gap DMS are Gd:GaN and Co:ZnO. We have used hard X-ray absorption spectroscopy (XAS and in particular X-ray linear dichroism (XLD and X-ray magnetic circular dichroism (XMCD to study both DMS materials with element specificity and compare these findings with results from integral SQUID magnetometry as well as electron paramagnetic resonance (EPR.

Advanced statistics: linear regression, part I: simple linear regression.

Science.gov (United States)

Marill, Keith A

2004-01-01

Simple linear regression is a mathematical technique used to model the relationship between a single independent predictor variable and a single dependent outcome variable. In this, the first of a two-part series exploring concepts in linear regression analysis, the four fundamental assumptions and the mechanics of simple linear regression are reviewed. The most common technique used to derive the regression line, the method of least squares, is described. The reader will be acquainted with other important concepts in simple linear regression, including: variable transformations, dummy variables, relationship to inference testing, and leverage. Simplified clinical examples with small datasets and graphic models are used to illustrate the points. This will provide a foundation for the second article in this series: a discussion of multiple linear regression, in which there are multiple predictor variables.

Genetic design of interpolated non-linear controllers for linear plants

International Nuclear Information System (INIS)

Ajlouni, N.

2000-01-01

The techniques of genetic algorithms are proposed as a means of designing non-linear PID control systems. It is shown that the use of genetic algorithms for this purpose results in highly effective non-linear PID control systems. These results are illustrated by using genetic algorithms to design a non-linear PID control system and contrasting the results with an optimally tuned linear PID controller. (author)

Similarities and Differences Between Warped Linear Prediction and Laguerre Linear Prediction

NARCIS (Netherlands)

Brinker, Albertus C. den; Krishnamoorthi, Harish; Verbitskiy, Evgeny A.

2011-01-01

Linear prediction has been successfully applied in many speech and audio processing systems. This paper presents the similarities and differences between two classes of linear prediction schemes, namely, Warped Linear Prediction (WLP) and Laguerre Linear Prediction (LLP). It is shown that both

Exciton modeling of energy-transfer dynamics in the LHCII complex of higher plants: a Redfield theory approach

NARCIS (Netherlands)

Novoderezhkin, V.; Salverda, J.M.; Amerongen, van H.; Grondelle, van R.

2003-01-01

We propose an exciton model for the peripheral plant light-harvesting complex LHCII that allows us to explain the absorption (OD) and linear dichroism (LD) spectra, the superradiance (SR), the pump-probe transient absorption (TA), the three-pulse photon echo peak shift (3PEPS), and transient grating

Exciton modeling of energy-transfer dynamics in the LHCII complex of higher plants: A redfield theory approach

NARCIS (Netherlands)

Novoderezhkin, V.; Salverda, J.M.; van Amerongen, H.; van Grondelle, R.

2003-01-01

We propose an exciton model for the peripheral plant light-harvesting complex LHCII that allows us to explain the absorption (OD) and linear dichroism (LD) spectra, the superradiance (SR), the pump-probe transient absorption (TA), the three-pulse photon echo peak shift (3PEPS), and transient grating

The amide III vibrational circular dichroism band as a probe to detect conformational preferences of alanine dipeptide in water.

Science.gov (United States)

Mirtič, Andreja; Merzel, Franci; Grdadolnik, Jože

2014-07-01

The conformational preferences of blocked alanine dipeptide (ADP), Ac-Ala-NHMe, in aqueous solution were studied using vibrational circular dichroism (VCD) together with density functional theory (DFT) calculations. DFT calculations of three most representative conformations of ADP surrounded by six explicit water molecules immersed in a dielectric continuum have proven high sensitivity of amide III VCD band shape that is characteristic for each conformation of the peptide backbone. The polyproline II (PII ) and αR conformation of ADP are associated with a positive VCD band while β conformation has a negative VCD band in amide III region. Knowing this spectral characteristic of each conformation allows us to assign the experimental amide III VCD spectrum of ADP. Moreover, the amide III region of the VCD spectrum was used to determine the relative populations of conformations of ADP in water. Based on the interpretation of the amide III region of VCD spectrum we have shown that dominant conformation of ADP in water is PII which is stabilized by hydrogen bonded water molecules between CO and NH groups on the peptide backbone. Copyright © 2014 Wiley Periodicals, Inc.

Linear response properties required to simulate vibrational spectra of biomolecules in various media: (R)-phenyloxirane (A comparative theoretical and spectroscopic vibrational study)

DEFF Research Database (Denmark)

Jalkanen, Karl J.; Jürgensen, Vibeke Würtz; Degtyarenko, I.M.

2005-01-01

We here present a combined VA, VCD, Raman and ROA vibrational study of phenyloxirane. We have simulated the vibrational absorption (VA), also called IR, vibrational circular dichroism (VCD), Raman scattering and Raman optical activity (ROA) intensities utilizing the density functional theory (DFT...

Finite-dimensional linear algebra

CERN Document Server

Gockenbach, Mark S

2010-01-01

Some Problems Posed on Vector SpacesLinear equationsBest approximationDiagonalizationSummaryFields and Vector SpacesFields Vector spaces Subspaces Linear combinations and spanning sets Linear independence Basis and dimension Properties of bases Polynomial interpolation and the Lagrange basis Continuous piecewise polynomial functionsLinear OperatorsLinear operatorsMore properties of linear operatorsIsomorphic vector spaces Linear operator equations Existence and uniqueness of solutions The fundamental theorem; inverse operatorsGaussian elimination Newton's method Linear ordinary differential eq

Linear algebra

CERN Document Server

Said-Houari, Belkacem

2017-01-01

This self-contained, clearly written textbook on linear algebra is easily accessible for students. It begins with the simple linear equation and generalizes several notions from this equation for the system of linear equations and introduces the main ideas using matrices. It then offers a detailed chapter on determinants and introduces the main ideas with detailed proofs. The third chapter introduces the Euclidean spaces using very simple geometric ideas and discusses various major inequalities and identities. These ideas offer a solid basis for understanding general Hilbert spaces in functional analysis. The following two chapters address general vector spaces, including some rigorous proofs to all the main results, and linear transformation: areas that are ignored or are poorly explained in many textbooks. Chapter 6 introduces the idea of matrices using linear transformation, which is easier to understand than the usual theory of matrices approach. The final two chapters are more advanced, introducing t...

Linear gate

International Nuclear Information System (INIS)

Suwono.

1978-01-01

A linear gate providing a variable gate duration from 0,40μsec to 4μsec was developed. The electronic circuity consists of a linear circuit and an enable circuit. The input signal can be either unipolar or bipolar. If the input signal is bipolar, the negative portion will be filtered. The operation of the linear gate is controlled by the application of a positive enable pulse. (author)

Flow Linear Dichroism Spectroscopic Studies of the Natural Product Curcumin and Double Stranded DNA

DEFF Research Database (Denmark)

Leth, Rasmus; Thulstrup, Peter Waaben

2011-01-01

Curcumin is a polyphenol found in the rhizomes of the plant Curcuma Longa, commonly known as turmeric. Curcumin has a bright yellow color, and in turmeric, curcumin exists along with two other curcuminoids: desmethoxy curcumin and bisdesmethoxy curcumin [1]. Curcumin has shown multiple biological...... effect, including antibacterial effects [2], antioxidant activities [1], antidepressant effects [3] and anticarcinogenic effects among others as reviewed by [4]. Importantly, it is known that curcumin can bind to and cross cellular membranes [5]....

Element-specific observation of the ferromagnetic ordering process in UCoAl via soft x-ray magnetic circular dichroism

Science.gov (United States)

Takeda, Yukiharu; Saitoh, Yuji; Okane, Tetsuo; Yamagami, Hiroshi; Matsuda, Tatsuma D.; Yamamoto, Etsuji; Haga, Yoshinori; Ōnuki, Yoshichika

2018-05-01

We have performed soft x-ray magnetic circular dichroism (XMCD) experiments on the itinerant-electron metamagnet UCoAl at the U 4 d -5 f (N4 ,5) and Co 2 p -3 d (L2 ,3) absorption edges in order to investigate the magnetic properties of the U 5 f and Co 3 d electrons separately. From the line shape of the XMCD spectrum, it is deduced that the orbital magnetic moment of the Co 3 d electrons is unusually large. Through the systematic temperature (T )- and magnetic field (H )-dependent XMCD measurements, we have obtained two types of the magnetization curve as a function of H and T (M-H curve and M-T curve, respectively). The metamagnetic transition from a paramagnetic state to a field-induced ferromagnetic state was clearly observed under 15 K at HM. The value of the HM and its T dependence agree well between the U and Co sites, and the bulk magnetization. Whereas, we have discovered the remarkable differences in the M-H and M-T curves between the U and Co sites. The present findings clearly show that the role of the Co 3 d electrons should be considered more carefully in order to understand the origin of the magnetic ordering in UCoAl.

TD-DFT investigation of the magnetic circular dichroism spectra of some purine and pyrimidine bases of nucleic acids.

Science.gov (United States)

Fahleson, Tobias; Kauczor, Joanna; Norman, Patrick; Santoro, Fabrizio; Improta, Roberto; Coriani, Sonia

2015-05-28

We present a computational study of the magnetic circular dichroism (MCD) spectra in the 200-300 nm wavelength region of purine and its derivative hypoxanthine, as well as of the pyrimidine bases of nucleic acids uracil, thymine, and cytosine, using the B3LYP and CAM-B3LYP functionals. Solvent effects are investigated within the polarizable continuum model and by inclusion of explicit water molecules. In general, the computed spectra are found to be in good agreement with the experimental ones, apart from some overall blue shifts. Both the pseudo-A term shape of the MCD spectra of the purines and the B term shape of the spectra of pyrimidine bases are reproduced. Our calculations also correctly reproduce the reversed phase of the MCD bands in purine compared to that of its derivatives present in nucleic acids. Solvent effects are sizable and system specific, but they do not in general alter the qualitative shape of the spectra. The bands are dominated by the bright π → π* transitions, and our calculations in solution nicely reproduce their energy differences, improving the estimates obtained in the gas phase. Shoulders are predicted for purine and uracil due to n → π* excitations, but they are too weak to be observed in the experiment.

Direct observation of high-spin states in manganese dimer and trimer cations by x-ray magnetic circular dichroism spectroscopy in an ion trap

Energy Technology Data Exchange (ETDEWEB)

Zamudio-Bayer, V. [Physikalisches Institut, Universität Freiburg, Stefan-Meier-Straße 21, 79104 Freiburg (Germany); Institut für Methoden und Instrumentierung der Forschung mit Synchrotronstrahlung, Helmholtz-Zentrum Berlin für Materialien und Energie GmbH, Albert-Einstein-Straße 15, 12489 Berlin (Germany); Hirsch, K.; Langenberg, A.; Kossick, M. [Institut für Methoden und Instrumentierung der Forschung mit Synchrotronstrahlung, Helmholtz-Zentrum Berlin für Materialien und Energie GmbH, Albert-Einstein-Straße 15, 12489 Berlin (Germany); Institut für Optik und Atomare Physik, Technische Universität Berlin, Hardenbergstraße 36, 10623 Berlin (Germany); Ławicki, A.; Lau, J. T., E-mail: tobias.lau@helmholtz-berlin.de [Institut für Methoden und Instrumentierung der Forschung mit Synchrotronstrahlung, Helmholtz-Zentrum Berlin für Materialien und Energie GmbH, Albert-Einstein-Straße 15, 12489 Berlin (Germany); Terasaki, A. [Cluster Research Laboratory, Toyota Technological Institute, 717-86 Futamata, Ichikawa, Chiba 272-0001 (Japan); Department of Chemistry, Kyushu University, 6-10-1 Hakozaki, Higashi-ku, Fukuoka 812-8581 (Japan); Issendorff, B. von [Physikalisches Institut, Universität Freiburg, Stefan-Meier-Straße 21, 79104 Freiburg (Germany)

2015-06-21

The electronic structure and magnetic moments of free Mn{sub 2}{sup +} and Mn{sub 3}{sup +} are characterized by 2p x-ray absorption and x-ray magnetic circular dichroism spectroscopy in a cryogenic ion trap that is coupled to a synchrotron radiation beamline. Our results directly show that localized magnetic moments of 5 μ{sub B} are created by 3d{sup 5}({sup 6}S) states at each ionic core, which are coupled ferromagnetically to form molecular high-spin states via indirect exchange that is mediated in both cases by a delocalized valence electron in a singly occupied 4s derived antibonding molecular orbital with an unpaired spin. This leads to total magnetic moments of 11 μ{sub B} for Mn{sub 2}{sup +} and 16 μ{sub B} for Mn{sub 3}{sup +}, with no contribution of orbital angular momentum.

Vibrational circular dichroism from ab initio molecular dynamics and nuclear velocity perturbation theory in the liquid phase

Energy Technology Data Exchange (ETDEWEB)

Scherrer, Arne [Martin-Luther-Universität Halle-Wittenberg, Institut für Chemie, von-Danckelmann-Platz 4, 06120 Halle (Germany); Département de Chimie, École Normale supérieure, PSL Research University, UPMC Univ Paris 06, CNRS, PASTEUR, 24 rue Lhomond, 75005 Paris (France); Sorbonne Universités, UPMC Univ Paris 06, ENS, CNRS, PASTEUR, 75005 Paris (France); Vuilleumier, Rodolphe, E-mail: rodolphe.vuilleumier@ens.fr [Département de Chimie, École Normale supérieure, PSL Research University, UPMC Univ Paris 06, CNRS, PASTEUR, 24 rue Lhomond, 75005 Paris (France); Sorbonne Universités, UPMC Univ Paris 06, ENS, CNRS, PASTEUR, 75005 Paris (France); Sebastiani, Daniel, E-mail: daniel.sebastiani@chemie.uni-halle.de [Martin-Luther-Universität Halle-Wittenberg, Institut für Chemie, von-Danckelmann-Platz 4, 06120 Halle (Germany)

2016-08-28

We report the first fully ab initio calculation of dynamical vibrational circular dichroism spectra in the liquid phase using nuclear velocity perturbation theory (NVPT) derived electronic currents. Our approach is rigorous and general and thus capable of treating weak interactions of chiral molecules as, e.g., chirality transfer from a chiral molecule to an achiral solvent. We use an implementation of the NVPT that is projected along the dynamics to obtain the current and magnetic dipole moments required for accurate intensities. The gauge problem in the liquid phase is resolved in a twofold approach. The electronic expectation values are evaluated in a distributed origin gauge, employing maximally localized Wannier orbitals. In a second step, the gauge invariant spectrum is obtained in terms of a scaled molecular moments, which allows to systematically include solvent effects while keeping a significant signal-to-noise ratio. We give a thorough analysis and discussion of this choice of gauge for the liquid phase. At low temperatures, we recover the established double harmonic approximation. The methodology is applied to chiral molecules ((S)-d{sub 2}-oxirane and (R)-propylene-oxide) in the gas phase and in solution. We find an excellent agreement with the theoretical and experimental references, including the emergence of signals due to chirality transfer from the solute to the (achiral) solvent.

The linear programming bound for binary linear codes

NARCIS (Netherlands)

Brouwer, A.E.

1993-01-01

Combining Delsarte's (1973) linear programming bound with the information that certain weights cannot occur, new upper bounds for dmin (n,k), the maximum possible minimum distance of a binary linear code with given word length n and dimension k, are derived.

AFRRI Reports, July-September 1990

Science.gov (United States)

1990-10-01

Geacintov, N. E. Linear dichroism characteristics of 0 ethidium- and proflavine-supercoiled DNA complexes. SR90-24: Weiss, J. F., Kumar, K. S...forming units per milliliter, based on colony count within contain 10% fetal bovine serum (HyClone, Logan, UT), plus 10% the linear part of the dilution...dps Press. Hyalomers und des Granulomers . Acta Haemat. 6, 207- BLASCHKO, H., FIREMARK, H., SMITH, A. D. & WINKLFR, 12. H. (1967) Lipids of the adrenal

Photoorientation of a liquid crystalline polyester with azobenzene side groups

DEFF Research Database (Denmark)

Zebger, I; Rutloh, M; Hoffmann, U

2002-01-01

segments in the side- and main-chain. The very high values of the normalized linear dichroism up to 0.8 and the birefringence (above 0.3) are due to the interaction of photoorientation and thermotropic self-organization. The induction of anisotropy shows a pronounced dependence on the power density...

Anisotropy of Wood in the Microwave Region

Science.gov (United States)

Ziherl, Sasa; Bajc, Jurij; Urankar, Bernarda; Cepic, Mojca

2010-01-01

Wood is transparent for microwaves and due to its anisotropic structure has anisotropic dielectric properties. A laboratory experiment that allows for the qualitative demonstration and quantitative measurements of linear dichroism and birefringence in the microwave region is presented. As the proposed experiments are based on the anisotropy (of…

Design and implementation of VUV-CD and LD measurements using an ac modulated polarizing undulator

International Nuclear Information System (INIS)

Yagi-Watanabe, K.; Yamada, T.; Tanaka, M.; Kaneko, F.; Kitada, T.; Ohta, Y.; Nakagawa, K.

2005-01-01

VUV circular dichroism (CD) and linear dichroism (LD) have been successfully measured at wavelengths beyond the conventional limit by using an ac modulated polarizing undulator. We have developed CD and LD measuring technique by polarization modulation at the source, without using transmission type polarizing modulator, to extend to the coverage to wavelengths shorter than 140-bar nm. AIST developed in 1986 ac polarizing undulator by using a electron storage ring 'TERAS' based on an original concept. The undulator which can produce any desired polarization of vertical- and horizontal-linear polarization (VLP and HLP) and right- and left-handed circular polarization (RCP and LCP) is specially well suited to both measurements of CD and LD. With this undulator, the polarization alternate in the order of VLP-RCP-HLP-RCP-VLP-LCP-HLP-LCP-VLP-, i.e. when circular polarization is modulated in f Hz, linear polarization alters in 2f Hz. This allows us simultaneous measurements of CD and LD. Since the TERAS can produce ac-modulated polarized radiation of wavelength as short as 40-bar nm, it is expected to have CD and LD measurement extended to 40-bar nm

Handbook on linear motor application

International Nuclear Information System (INIS)

1988-10-01

This book guides the application for Linear motor. It lists classification and speciality of Linear Motor, terms of linear-induction motor, principle of the Motor, types on one-side linear-induction motor, bilateral linear-induction motor, linear-DC Motor on basic of the motor, linear-DC Motor for moving-coil type, linear-DC motor for permanent-magnet moving type, linear-DC motor for electricity non-utility type, linear-pulse motor for variable motor, linear-pulse motor for permanent magneto type, linear-vibration actuator, linear-vibration actuator for moving-coil type, linear synchronous motor, linear electromagnetic motor, linear electromagnetic solenoid, technical organization and magnetic levitation and linear motor and sensor.

Solving non-linear Horn clauses using a linear Horn clause solver

DEFF Research Database (Denmark)

Kafle, Bishoksan; Gallagher, John Patrick; Ganty, Pierre

2016-01-01

In this paper we show that checking satisfiability of a set of non-linear Horn clauses (also called a non-linear Horn clause program) can be achieved using a solver for linear Horn clauses. We achieve this by interleaving a program transformation with a satisfiability checker for linear Horn...... clauses (also called a solver for linear Horn clauses). The program transformation is based on the notion of tree dimension, which we apply to a set of non-linear clauses, yielding a set whose derivation trees have bounded dimension. Such a set of clauses can be linearised. The main algorithm...... dimension. We constructed a prototype implementation of this approach and performed some experiments on a set of verification problems, which shows some promise....

Dzyaloshinskii-Moriya interaction in α -Fe2O3 measured by magnetic circular dichroism in resonant inelastic soft x-ray scattering

Science.gov (United States)

Miyawaki, Jun; Suga, Shigemasa; Fujiwara, Hidenori; Urasaki, Masato; Ikeno, Hidekazu; Niwa, Hideharu; Kiuchi, Hisao; Harada, Yoshihisa

2017-12-01

Fe L2 ,3-edge x-ray absorption spectra (XAS) and magnetic circular dichroism (MCD) in resonant inelastic x-ray scattering (RIXS) of α -Fe2O3 were measured to identify the electronic structure responsible for its weak ferromagnetism caused by the Dzyaloshinskii-Moriya interaction (DMI) at room temperature. In contrast to negligible MCD in XAS, MCD in RIXS (RIXS-MCD) was clearly observed in the d d excitation at 1.8 eV via excitation to charge-transfer states. Furthermore, RIXS-MCD showed a crystal orientation dependence, indicating that the observed RIXS-MCD originated from DMI. The observed RIXS-MCD is well described by ab initio charge-transfer multiplet calculations, revealing that the RIXS-MCD derives from spin flip excitations at delocalized eg orbitals. By the combination of the experiments and calculations, RIXS-MCD has unraveled that the origin of DMI in α -Fe2O3 is the eg orbitals, which are strongly hybridized with the 2 p orbitals of oxygen atoms. The results demonstrate the importance of RIXS-MCD for identifying the electronic structure related to DMI.

Linear and circular polarized tunable slow light in Bragg-spaced graphene layers

Energy Technology Data Exchange (ETDEWEB)

Liu, Jiang-Tao, E-mail: jtliu@semi.ac.cn [Nanoscale Science and Technology Laboratory, Institute for Advanced Study, Nanchang University, Nanchang 330031 (China); Department of Physics, Nanchang University, Nanchang 330031 (China); Liu, Nian-Hua [Nanoscale Science and Technology Laboratory, Institute for Advanced Study, Nanchang University, Nanchang 330031 (China); Department of Physics, Nanchang University, Nanchang 330031 (China); Wang, Hai [Department of Physics, Capital Normal University, Beijing 100037 (China); Wang, Tong-Biao [Department of Physics, Nanchang University, Nanchang 330031 (China); Li, Xiao-Jing [College of Physics and Energy, Fujian Normal University, Fuzhou 350007 (China)

2014-11-01

The light pulse delay in Bragg-spaced graphene layers (BSGs) combined with a magnetic field is investigated theoretically. BSGs can slow down the group velocity of light more effectively than traditional Bragg-spaced quantum wells due to the large binding energy and strong dipole oscillator strength of the magnetic-exciton of graphene. The group velocity can be tuned by varying the pulse frequency, the Bragg frequency, and the magnetic field. Especially, by tuning the occupation number of the Landau level the group velocity in BSGs shows strong tunable circular dichroism. Our findings could have applications in photonic integrated circuits and quantum computation.

Linear and non-linear simulation of joints contact surface using ...

African Journals Online (AJOL)

The joint modelling including non-linear effects needs accurate and precise study of their behaviors. When joints are under the dynamic loading, micro, macro- slip happens in contact surface which is non-linear reason of the joint contact surface. The non-linear effects of joint contact surface on total behavior of structure are ...

Linear shaped charge

Energy Technology Data Exchange (ETDEWEB)

Peterson, David; Stofleth, Jerome H.; Saul, Venner W.

2017-07-11

Linear shaped charges are described herein. In a general embodiment, the linear shaped charge has an explosive with an elongated arrowhead-shaped profile. The linear shaped charge also has and an elongated v-shaped liner that is inset into a recess of the explosive. Another linear shaped charge includes an explosive that is shaped as a star-shaped prism. Liners are inset into crevices of the explosive, where the explosive acts as a tamper.

Spectral identification of tissue's malignant changes

International Nuclear Information System (INIS)

Gruia, I.; Gruia, M.I.; Gavrila, C.

2010-01-01

Complete text of publication follows. Early detection of malignant transformation is a goal of modern medicine and to this end there is an impressive number of approaches from the scientific field that tries to identify early changes preceding malignant transformation in order to establish a correct diagnosis. This work aims is to combine the optical and biochemical techniques for identifying the changes in membrane dynamics of growth and development of experimental solid tumours. During the purpose has been used experimental Walker 256 carcinoma graft in Wistar rats, followed from day 7 up to day 24 from inoculation of tumour cells. Optical techniques were used fractalometry laser polarization in the preclinical diagnosis of pathological changes and degenerative-dystrophy of experimental tissue, and in terms of biochemical tumour tissue was determined the reaction of lipid peroxidation monitored by the malondialdehyde (MDA), the end product assays of reaction. In addition were followed also the total antioxidants as a response of the endogenous defences systems. The results indicate a rising profile of the processes investigated by the 14th day after tumour graft, following a decrease due to lack of substrate enzymatic reactions, specifically the double links of polyunsaturated fatty acids in the membranes change during tumour development. These data are consistent with the changes of the optical investigated parameters. It is shown that in all the cases the linear dichroism appears in bio tissues with the cancer disease the magnitude of which depends on the tumour growth of the cancer process development. The phenomenon of the linear dichroism formation has a selective character: maximum values Δ are observed in the area λ = 410 / 430 nm and in the area λ = 500 / 530 nm, for the wavelength λ < 750 nm Δ is almost zero or zero. The linear dichroism magnitude depends on the thickness of samples that's why at thicknesses d = 10 / 12 μm when the transmission is

Linear algebra

CERN Document Server

Stoll, R R

1968-01-01

Linear Algebra is intended to be used as a text for a one-semester course in linear algebra at the undergraduate level. The treatment of the subject will be both useful to students of mathematics and those interested primarily in applications of the theory. The major prerequisite for mastering the material is the readiness of the student to reason abstractly. Specifically, this calls for an understanding of the fact that axioms are assumptions and that theorems are logical consequences of one or more axioms. Familiarity with calculus and linear differential equations is required for understand

Basic linear algebra

CERN Document Server

Blyth, T S

2002-01-01

Basic Linear Algebra is a text for first year students leading from concrete examples to abstract theorems, via tutorial-type exercises. More exercises (of the kind a student may expect in examination papers) are grouped at the end of each section. The book covers the most important basics of any first course on linear algebra, explaining the algebra of matrices with applications to analytic geometry, systems of linear equations, difference equations and complex numbers. Linear equations are treated via Hermite normal forms which provides a successful and concrete explanation of the notion of linear independence. Another important highlight is the connection between linear mappings and matrices leading to the change of basis theorem which opens the door to the notion of similarity. This new and revised edition features additional exercises and coverage of Cramer's rule (omitted from the first edition). However, it is the new, extra chapter on computer assistance that will be of particular interest to readers:...

Ag(I)-mediated homo and hetero pairs of guanosine and cytidine: monitoring by circular dichroism spectroscopy.

Science.gov (United States)

Goncharova, Iryna

2014-01-24

Ag(I)-containing compounds are attractive as antibacterial and antifungal agents. The renewed interest in the application of silver(I) compounds has led to the need for detailed knowledge of the mechanism of their action. One of the possible ways is the coordination of Ag(I) to G-C pairs of DNA, where Ag(+) ions form Ag(I)-mediated base pairs and inhibit the transcription. Herein, a systematic chiroptical study on silver(I)-mediated homo and mixed pairs of the C-G complementary-base derivatives cytidine(C) and 5'-guanosine monophosphate(G) in water is presented. Ag(I)-mediated homo and hetero pairs of G and C and their self-assembled species were studied under two pH levels (7.0 and 10.0) by vibrational (VCD) and electronic circular dichroism(ECD). VCD was used for the first time in this field and showed itself to be a powerful method for obtaining specific structural information in solution. Based on results of the VCD experiments, the different geometries of the homo pairs were proposed under pH 7.0 and 10.0. ECD was used as a diagnostic tool to characterize the studied systems and as a contact point between the previously defined structures of the metal or proton mediated pairs of nucleobases and the systems studied here. On the basis of the obtained data, the formation of the self-assembled species of cytidine with a structure similar to the i-motif structure in DNA was proposed at pH 10.0. Copyright © 2013 Elsevier B.V. All rights reserved.

Linear algebra

CERN Document Server

Liesen, Jörg

2015-01-01

This self-contained textbook takes a matrix-oriented approach to linear algebra and presents a complete theory, including all details and proofs, culminating in the Jordan canonical form and its proof. Throughout the development, the applicability of the results is highlighted. Additionally, the book presents special topics from applied linear algebra including matrix functions, the singular value decomposition, the Kronecker product and linear matrix equations. The matrix-oriented approach to linear algebra leads to a better intuition and a deeper understanding of the abstract concepts, and therefore simplifies their use in real world applications. Some of these applications are presented in detailed examples. In several ‘MATLAB-Minutes’ students can comprehend the concepts and results using computational experiments. Necessary basics for the use of MATLAB are presented in a short introduction. Students can also actively work with the material and practice their mathematical skills in more than 300 exerc...

First-principles approach to the dynamic magnetoelectric couplings for the non-reciprocal directional dichroism in BiFeO3

International Nuclear Information System (INIS)

Lee, Jun Hee; Fishman, Randy S; Kézsmáki, István

2016-01-01

Due to the complicated magnetic and crystallographic structures of BiFeO 3 , its magnetoelectric (ME) couplings and microscopic model Hamiltonian remain poorly understood. By employing a first-principles approach, we uncover all possible ME couplings associated with the spin-current (SC) and exchange-striction (ES) polarizations, and construct an appropriate Hamiltonian for the long-range spin-cycloid in BiFeO 3 . First-principles calculations are used to understand the microscopic origins of the ME couplings. We find that inversion symmetries broken by ferroelectric and antiferroelectric distortions induce the SC and the ES polarizations, which cooperatively produce the dynamic ME effects in BiFeO 3 . A model motivated by first principles reproduces the absorption difference of counter-propagating light beams called non-reciprocal directional dichroism. The current paper focuses on the spin-driven (SD) polarizations produced by a dynamic electric field, i.e. the dynamic ME couplings. Due to the inertial properties of Fe, the dynamic SD polarizations differ significantly from the static SD polarizations. Our systematic approach can be generally applied to any multiferroic material, laying the foundation for revealing hidden ME couplings on the atomic scale and for exploiting optical ME effects in the next generation of technological devices such as optical diodes. (paper)

Linear and Generalized Linear Mixed Models and Their Applications

CERN Document Server

Jiang, Jiming

2007-01-01

This book covers two major classes of mixed effects models, linear mixed models and generalized linear mixed models, and it presents an up-to-date account of theory and methods in analysis of these models as well as their applications in various fields. The book offers a systematic approach to inference about non-Gaussian linear mixed models. Furthermore, it has included recently developed methods, such as mixed model diagnostics, mixed model selection, and jackknife method in the context of mixed models. The book is aimed at students, researchers and other practitioners who are interested

Linear and non-linear energy barriers in systems of interacting single-domain ferromagnetic particles

International Nuclear Information System (INIS)

Petrila, Iulian; Bodale, Ilie; Rotarescu, Cristian; Stancu, Alexandru

2011-01-01

A comparative analysis between linear and non-linear energy barriers used for modeling statistical thermally-excited ferromagnetic systems is presented. The linear energy barrier is obtained by new symmetry considerations about the anisotropy energy and the link with the non-linear energy barrier is also presented. For a relevant analysis we compare the effects of linear and non-linear energy barriers implemented in two different models: Preisach-Neel and Ising-Metropolis. The differences between energy barriers which are reflected in different coercive field dependence of the temperature are also presented. -- Highlights: → The linear energy barrier is obtained from symmetry considerations. → The linear and non-linear energy barriers are calibrated and implemented in Preisach-Neel and Ising-Metropolis models. → The temperature and time effects of the linear and non-linear energy barriers are analyzed.

Linearity and Non-linearity of Photorefractive effect in Materials ...

African Journals Online (AJOL)

Linearity and Non-linearity of Photorefractive effect in Materials using the Band transport ... For low light beam intensities the change in the refractive index is ... field is spatially phase shifted by /2 relative to the interference fringe pattern, which ...

Linear integrated circuits

CERN Document Server

Carr, Joseph

1996-01-01

The linear IC market is large and growing, as is the demand for well trained technicians and engineers who understand how these devices work and how to apply them. Linear Integrated Circuits provides in-depth coverage of the devices and their operation, but not at the expense of practical applications in which linear devices figure prominently. This book is written for a wide readership from FE and first degree students, to hobbyists and professionals.Chapter 1 offers a general introduction that will provide students with the foundations of linear IC technology. From chapter 2 onwa

The linear-non-linear frontier for the Goldstone Higgs

International Nuclear Information System (INIS)

Gavela, M.B.; Saa, S.; Kanshin, K.; Machado, P.A.N.

2016-01-01

The minimal SO(5)/SO(4) σ-model is used as a template for the ultraviolet completion of scenarios in which the Higgs particle is a low-energy remnant of some high-energy dynamics, enjoying a (pseudo) Nambu-Goldstone-boson ancestry. Varying the σ mass allows one to sweep from the perturbative regime to the customary non-linear implementations. The low-energy benchmark effective non-linear Lagrangian for bosons and fermions is obtained, determining as well the operator coefficients including linear corrections. At first order in the latter, three effective bosonic operators emerge which are independent of the explicit soft breaking assumed. The Higgs couplings to vector bosons and fermions turn out to be quite universal: the linear corrections are proportional to the explicit symmetry-breaking parameters. Furthermore, we define an effective Yukawa operator which allows a simple parametrization and comparison of different heavy-fermion ultraviolet completions. In addition, one particular fermionic completion is explored in detail, obtaining the corresponding leading low-energy fermionic operators. (orig.)

The linear-non-linear frontier for the Goldstone Higgs

Energy Technology Data Exchange (ETDEWEB)

Gavela, M.B.; Saa, S. [IFT-UAM/CSIC, Universidad Autonoma de Madrid, Departamento de Fisica Teorica y Instituto de Fisica Teorica, Madrid (Spain); Kanshin, K. [Universita di Padova, Dipartimento di Fisica e Astronomia ' G. Galilei' , Padua (Italy); INFN, Padova (Italy); Machado, P.A.N. [IFT-UAM/CSIC, Universidad Autonoma de Madrid, Departamento de Fisica Teorica y Instituto de Fisica Teorica, Madrid (Spain); Fermi National Accelerator Laboratory, Theoretical Physics Department, Batavia, IL (United States)

2016-12-15

The minimal SO(5)/SO(4) σ-model is used as a template for the ultraviolet completion of scenarios in which the Higgs particle is a low-energy remnant of some high-energy dynamics, enjoying a (pseudo) Nambu-Goldstone-boson ancestry. Varying the σ mass allows one to sweep from the perturbative regime to the customary non-linear implementations. The low-energy benchmark effective non-linear Lagrangian for bosons and fermions is obtained, determining as well the operator coefficients including linear corrections. At first order in the latter, three effective bosonic operators emerge which are independent of the explicit soft breaking assumed. The Higgs couplings to vector bosons and fermions turn out to be quite universal: the linear corrections are proportional to the explicit symmetry-breaking parameters. Furthermore, we define an effective Yukawa operator which allows a simple parametrization and comparison of different heavy-fermion ultraviolet completions. In addition, one particular fermionic completion is explored in detail, obtaining the corresponding leading low-energy fermionic operators. (orig.)

Thermal, Catalytic Conversion of Alkanes to Linear Aldehydes and Linear Amines.

Science.gov (United States)

Tang, Xinxin; Jia, Xiangqing; Huang, Zheng

2018-03-21

Alkanes, the main constituents of petroleum, are attractive feedstocks for producing value-added chemicals. Linear aldehydes and amines are two of the most important building blocks in the chemical industry. To date, there have been no effective methods for directly converting n-alkanes to linear aldehydes and linear amines. Here, we report a molecular dual-catalyst system for production of linear aldehydes via regioselective carbonylation of n-alkanes. The system is comprised of a pincer iridium catalyst for transfer-dehydrogenation of the alkane using t-butylethylene or ethylene as a hydrogen acceptor working sequentially with a rhodium catalyst for olefin isomerization-hydroformylation with syngas. The system exhibits high regioselectivity for linear aldehydes and gives high catalytic turnover numbers when using ethylene as the acceptor. In addition, the direct conversion of light alkanes, n-pentane and n-hexane, to siloxy-terminated alkyl aldehydes through a sequence of Ir/Fe-catalyzed alkane silylation and Ir/Rh-catalyzed alkane carbonylation, is described. Finally, the Ir/Rh dual-catalyst strategy has been successfully applied to regioselective alkane aminomethylation to form linear alkyl amines.

Linear-Algebra Programs

Science.gov (United States)

Lawson, C. L.; Krogh, F. T.; Gold, S. S.; Kincaid, D. R.; Sullivan, J.; Williams, E.; Hanson, R. J.; Haskell, K.; Dongarra, J.; Moler, C. B.

1982-01-01

The Basic Linear Algebra Subprograms (BLAS) library is a collection of 38 FORTRAN-callable routines for performing basic operations of numerical linear algebra. BLAS library is portable and efficient source of basic operations for designers of programs involving linear algebriac computations. BLAS library is supplied in portable FORTRAN and Assembler code versions for IBM 370, UNIVAC 1100 and CDC 6000 series computers.

Model Predictive Control for Linear Complementarity and Extended Linear Complementarity Systems

Directory of Open Access Journals (Sweden)

Bambang Riyanto

2005-11-01

Full Text Available In this paper, we propose model predictive control method for linear complementarity and extended linear complementarity systems by formulating optimization along prediction horizon as mixed integer quadratic program. Such systems contain interaction between continuous dynamics and discrete event systems, and therefore, can be categorized as hybrid systems. As linear complementarity and extended linear complementarity systems finds applications in different research areas, such as impact mechanical systems, traffic control and process control, this work will contribute to the development of control design method for those areas as well, as shown by three given examples.

Domain-size-dependent exchange bias in Co/LaFeO3

Energy Technology Data Exchange (ETDEWEB)

Scholl, A.; Nolting, F.; Seo, J.W.; Ohldag, H.; Stohr, J.; Raoux,S.; Locquet, J.-P.; Fompeyrine, J.

2004-09-22

X-ray microscopy using magnetic linear dichroism of a zero-field-grown, multi-domain Co/LaFeO{sub 3} ferromagnet/antiferromagnet sample shows a local exchange bias of random direction and magnitude. A statistical analysis of the local bias of individual, micron-size magnetic domains demonstrates an increasing bias field with decreasing domain size as expected for a random distribution of pinned, uncompensated spins, which are believed to mediate the interface coupling. A linear dependence with the inverse domain diameter is found.

Linear and quasi-linear equations of parabolic type

CERN Document Server

Ladyženskaja, O A; Ural′ceva, N N; Uralceva, N N

1968-01-01

Equations of parabolic type are encountered in many areas of mathematics and mathematical physics, and those encountered most frequently are linear and quasi-linear parabolic equations of the second order. In this volume, boundary value problems for such equations are studied from two points of view: solvability, unique or otherwise, and the effect of smoothness properties of the functions entering the initial and boundary conditions on the smoothness of the solutions.

Is DNA a worm-like chain in Couette flow? In search of persistence length, a critical review.

Science.gov (United States)

Rittman, Martyn; Gilroy, Emma; Koohya, Hashem; Rodger, Alison; Richards, Adair

2009-01-01

Persistence length is the foremost measure of DNA flexibility. Its origins lie in polymer theory which was adapted for DNA following the determination of BDNA structure in 1953. There is no single definition of persistence length used, and the links between published definitions are based on assumptions which may, or may not be, clearly stated. DNA flexibility is affected by local ionic strength, solvent environment, bound ligands and intrinsic sequence-dependent flexibility. This article is a review of persistence length providing a mathematical treatment of the relationships between four definitions of persistence length, including: correlation, Kuhn length, bending, and curvature. Persistence length has been measured using various microscopy, force extension and solution methods such as linear dichroism and transient electric birefringence. For each experimental method a model of DNA is required to interpret the data. The importance of understanding the underlying models, along with the assumptions required by each definition to determine a value of persistence length, is highlighted for linear dichroism data, where it transpires that no model is currently available for long DNA or medium to high shear rate experiments.

Competitive inhibition can linearize dose-response and generate a linear rectifier.

Science.gov (United States)

Savir, Yonatan; Tu, Benjamin P; Springer, Michael

2015-09-23

Many biological responses require a dynamic range that is larger than standard bi-molecular interactions allow, yet the also ability to remain off at low input. Here we mathematically show that an enzyme reaction system involving a combination of competitive inhibition, conservation of the total level of substrate and inhibitor, and positive feedback can behave like a linear rectifier-that is, a network motif with an input-output relationship that is linearly sensitive to substrate above a threshold but unresponsive below the threshold. We propose that the evolutionarily conserved yeast SAGA histone acetylation complex may possess the proper physiological response characteristics and molecular interactions needed to perform as a linear rectifier, and we suggest potential experiments to test this hypothesis. One implication of this work is that linear responses and linear rectifiers might be easier to evolve or synthetically construct than is currently appreciated.

X-ray magnetic circular dichroism in d and f ferromagnetic materials: recent theoretical progress. Part II

International Nuclear Information System (INIS)

Antonov, V.N.; Shpak, A.P.; Yares'ko, A.N.

2008-01-01

The present state of theoretical understanding of the x-ray magnetic circular dichroism (XMCD) of 4f and 5f compounds is reviewed. Energy band theory based upon the local spin-density approximation (LSDA) describes the XMCD spectra of transition metal compounds with high accuracy. However, the LSDA does not suffice for lanthanide compounds which have a correlated 4f shell. A satisfactory description of the XMCD spectra could be obtained by using a generalization of the LSDA, in which explicitly f electron Coulomb correlations are taken into account (LSDA+U approach). As examples of this group we consider the compound GdN. We also consider uranium 5f compounds. In those compounds where the 5f electrons are rather delocalized, the LSDA describes the XMCD spectra reasonably well. As an example of this group we consider UFe 2 . Particular differences occur for uranium compounds in which the 5f electrons are neither delocalized nor localized, but more or less semilocalized. Typical examples are UXAl (X=Co, Rh, and Pt), and UX (X=S, Se, Te). However, the semilocalized 5f's are not inert, but their interaction with conduction electrons plays an important role. We also consider the electronic structure and XMCD spectra of the heavy-fermion compounds UPt 3 , URu 2 Si 2 , UPd 2 Al 3 , UNi 2 Al 3 , and UBe 13 , where the degree of the 5f localization is increased in comparison with other uranium compounds. The electronic structure and XMCD spectra of UGe 2 which possesses simultaneously ferromagnetism and superconductivity also presented. Recently achieved improvements for describing 5f compounds are discussed

Linear versus non-linear structural information limit in high-resolution transmission electron microscopy

International Nuclear Information System (INIS)

Van Aert, S.; Chen, J.H.; Van Dyck, D.

2010-01-01

A widely used performance criterion in high-resolution transmission electron microscopy (HRTEM) is the information limit. It corresponds to the inverse of the maximum spatial object frequency that is linearly transmitted with sufficient intensity from the exit plane of the object to the image plane and is limited due to partial temporal coherence. In practice, the information limit is often measured from a diffractogram or from Young's fringes assuming a weak phase object scattering beyond the inverse of the information limit. However, for an aberration corrected electron microscope, with an information limit in the sub-angstrom range, weak phase objects are no longer applicable since they do not scatter sufficiently in this range. Therefore, one relies on more strongly scattering objects such as crystals of heavy atoms observed along a low index zone axis. In that case, dynamical scattering becomes important such that the non-linear and linear interaction may be equally important. The non-linear interaction may then set the experimental cut-off frequency observed in a diffractogram. The goal of this paper is to quantify both the linear and the non-linear information transfer in terms of closed form analytical expressions. Whereas the cut-off frequency set by the linear transfer can be directly related with the attainable resolution, information from the non-linear transfer can only be extracted using quantitative, model-based methods. In contrast to the historic definition of the information limit depending on microscope parameters only, the expressions derived in this paper explicitly incorporate their dependence on the structure parameters as well. In order to emphasize this dependence and to distinguish from the usual information limit, the expressions derived for the inverse cut-off frequencies will be referred to as the linear and non-linear structural information limit. The present findings confirm the well-known result that partial temporal coherence has

Linearization of the Lorenz system

International Nuclear Information System (INIS)

Li, Chunbiao; Sprott, Julien Clinton; Thio, Wesley

2015-01-01

A partial and complete piecewise linearized version of the Lorenz system is proposed. The linearized versions have an independent total amplitude control parameter. Additional further linearization leads naturally to a piecewise linear version of the diffusionless Lorenz system. A chaotic circuit with a single amplitude controller is then implemented using a new switch element, producing a chaotic oscillation that agrees with the numerical calculation for the piecewise linear diffusionless Lorenz system. - Highlights: • A partial and complete piecewise linearized version of the Lorenz system are addressed. • The linearized versions have an independent total amplitude control parameter. • A piecewise linear version of the diffusionless Lorenz system is derived by further linearization. • A corresponding chaotic circuit without any multiplier is implemented for the chaotic oscillation

Linearization of the Lorenz system

Energy Technology Data Exchange (ETDEWEB)

Li, Chunbiao, E-mail: goontry@126.com [School of Electronic & Information Engineering, Nanjing University of Information Science & Technology, Nanjing 210044 (China); Engineering Technology Research and Development Center of Jiangsu Circulation Modernization Sensor Network, Jiangsu Institute of Commerce, Nanjing 211168 (China); Sprott, Julien Clinton [Department of Physics, University of Wisconsin–Madison, Madison, WI 53706 (United States); Thio, Wesley [Department of Electrical and Computer Engineering, The Ohio State University, Columbus, OH 43210 (United States)

2015-05-08

A partial and complete piecewise linearized version of the Lorenz system is proposed. The linearized versions have an independent total amplitude control parameter. Additional further linearization leads naturally to a piecewise linear version of the diffusionless Lorenz system. A chaotic circuit with a single amplitude controller is then implemented using a new switch element, producing a chaotic oscillation that agrees with the numerical calculation for the piecewise linear diffusionless Lorenz system. - Highlights: • A partial and complete piecewise linearized version of the Lorenz system are addressed. • The linearized versions have an independent total amplitude control parameter. • A piecewise linear version of the diffusionless Lorenz system is derived by further linearization. • A corresponding chaotic circuit without any multiplier is implemented for the chaotic oscillation.

Classifying Linear Canonical Relations

OpenAIRE

Lorand, Jonathan

2015-01-01

In this Master's thesis, we consider the problem of classifying, up to conjugation by linear symplectomorphisms, linear canonical relations (lagrangian correspondences) from a finite-dimensional symplectic vector space to itself. We give an elementary introduction to the theory of linear canonical relations and present partial results toward the classification problem. This exposition should be accessible to undergraduate students with a basic familiarity with linear algebra.

Linearity enigmas in ecology

Energy Technology Data Exchange (ETDEWEB)

Patten, B.C.

1983-04-01

Two issues concerning linearity or nonlinearity of natural systems are considered. Each is related to one of the two alternative defining properties of linear systems, superposition and decomposition. Superposition exists when a linear combination of inputs to a system results in the same linear combination of outputs that individually correspond to the original inputs. To demonstrate this property it is necessary that all initial states and inputs of the system which impinge on the output in question be included in the linear combination manipulation. As this is difficult or impossible to do with real systems of any complexity, nature appears nonlinear even though it may be linear. A linear system that displays nonlinear behavior for this reason is termed pseudononlinear. The decomposition property exists when the dynamic response of a system can be partitioned into an input-free portion due to state plus a state-free portion due to input. This is a characteristic of all linear systems, but not of nonlinear systems. Without the decomposition property, it is not possible to distinguish which portions of a system's behavior are due to innate characteristics (self) vs. outside conditions (environment), which is an important class of questions in biology and ecology. Some philosophical aspects of these findings are then considered. It is suggested that those ecologists who hold to the view that organisms and their environments are separate entities are in effect embracing a linear view of nature, even though their belief systems and mathematical models tend to be nonlinear. On the other hand, those who consider that organism-environment complex forms a single inseparable unit are implictly involved in non-linear thought, which may be in conflict with the linear modes and models that some of them use. The need to rectify these ambivalences on the part of both groups is indicated.

Mössbauer spectra linearity improvement by sine velocity waveform followed by linearization process

Science.gov (United States)

Kohout, Pavel; Frank, Tomas; Pechousek, Jiri; Kouril, Lukas

2018-05-01

This note reports the development of a new method for linearizing the Mössbauer spectra recorded with a sine drive velocity signal. Mössbauer spectra linearity is a critical parameter to determine Mössbauer spectrometer accuracy. Measuring spectra with a sine velocity axis and consecutive linearization increases the linearity of spectra in a wider frequency range of a drive signal, as generally harmonic movement is natural for velocity transducers. The obtained data demonstrate that linearized sine spectra have lower nonlinearity and line width parameters in comparison with those measured using a traditional triangle velocity signal.

Enantiomeric resolution and X-ray optical activity of a tricobalt extended metal atom chain† †Electronic supplementary information (ESI) available: Bond distances and angles for 2 and 3, thermal ellipsoid plots, packing diagrams, PXRD data, magnetization curves, thermogravimetric analysis, and additional XNCD and XMCD plots and CD spectra. CCDC 1574514–1574516 and 1588703. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c7sc04131d

Science.gov (United States)

Srinivasan, Anandi; Cortijo, Miguel; Bulicanu, Vladimir; Naim, Ahmad; Clérac, Rodolphe; Rogalev, Andrei; Wilhelm, Fabrice; Rosa, Patrick

2017-01-01

A simple procedure based on anion exchange was employed for the enantiomeric resolution of the extended metal atom chain (EMAC) [Co3(dpa)4(MeCN)2]2+. Use of the chiral salt (NBu4)2[As2(tartrate)2], (Λ-1 or Δ-1), resulted in the selective crystallization of the EMAC enantiomers as [Δ-Co3(dpa)4(MeCN)2](NBu4)2[Λ-As2(tartarte)2]2, (Δ-2) and [Λ-Co3(dpa)4(MeCN)2](NBu4)2[Δ-As2(tartrate)2]2 (Λ-2), respectively, in the P4212 space group, whereas a racemic mixture of 1 yielded [Co3(dpa)4(MeCN)2][As2(tartrate)2]·2MeCN (rac-3), which crystallized in the C2/c space group. The local electronic and magnetic structure of the EMAC enantiomers was studied, exploiting a variety of dichroisms in single crystals. A strong linear dichroism at the Co K-edge was observed in the orthoaxial configuration, whereas it vanished in the axial orientation, thus spectroscopically confirming the D4 crystal symmetry. Compounds Δ-2 and Λ-2 are shown to be enantiopure materials as evidenced by mirror-image natural circular dichroism spectra in the UV/vis in solution and in the X-ray range at the Co K-edge in single crystals. The surprising absence of detectable X-ray magnetic circular dichroism or X-ray magnetochiral dichroism signals at the Co K-edge, even at low temperature (3 K) and a high magnetic field (17 T), is ascribed to a strongly delocalized spin density on the tricobalt core. PMID:29675158

Reactivity-induced time-dependencies of EBR-II linear and non-linear feedbacks

International Nuclear Information System (INIS)

Grimm, K.N.; Meneghetti, D.

1988-01-01

Time-dependent linear feedback reactivities are calculated for stereotypical subassemblies in the EBR-II reactor. These quantities are calculated from nodal reactivities obtained from a kinetic code analysis of an experiment in which the change in power resulted from the dropping of a control rod. Shown with these linear reactivities are the reactivity associated with the control-rod shaft contraction and also time-dependent non-linear (mainly bowing) component deduced from the inverse kinetics of the experimentally measured fission power and the calculated linear reactivities. (author)

UV-Vis spectroscopy of tyrosine side-groups in studies of protein structure. Part 2: selected applications.

Science.gov (United States)

Antosiewicz, Jan M; Shugar, David

2016-06-01

In Part 2 we discuss application of several different types of UV-Vis spectroscopy, such as normal, difference, and second-derivative UV absorption spectroscopy, fluorescence spectroscopy, linear and circular dichroism spectroscopy, and Raman spectroscopy, of the side-chain of tyrosine residues in different molecular environments. We review the ways these spectroscopies can be used to probe complex protein structures.

UV-Vis spectroscopy of tyrosine side-groups in studies of protein structure. Part 1: basic principles and properties of tyrosine chromophore.

Science.gov (United States)

Antosiewicz, Jan M; Shugar, David

2016-06-01

Spectroscopic properties of tyrosine residues may be employed in structural studies of proteins. Here we discuss several different types of UV-Vis spectroscopy, like normal, difference and second-derivative UV absorption spectroscopy, fluorescence spectroscopy, linear and circular dichroism spectroscopy, and Raman spectroscopy, and corresponding optical properties of the tyrosine chromophore, phenol, which are used to study protein structure.

Ultrathin Limit of Exchange Bias Coupling at Oxide Multiferroic/Ferromagnetic Interfaces

NARCIS (Netherlands)

Huijben, Mark; Yu, P.; Martin, L.W.; Molegraaf, Hajo; Chu, Y.H.; Holcomb, M.B.; Balke, N.; Rijnders, Augustinus J.H.M.; Ramesh, R.

2013-01-01

Exchange bias coupling at the multiferroic- ferromagnetic interface in BiFeO3/La0.7Sr0.3MnO3 heterostructures exhibits a critical thickness for ultrathin BiFeO3 layers of 5 unit cells (2 nm). Linear dichroism measurements demonstrate the dependence on the BiFeO3 layer thickness with a strong

Modelling female fertility traits in beef cattle using linear and non-linear models.

Science.gov (United States)

Naya, H; Peñagaricano, F; Urioste, J I

2017-06-01

Female fertility traits are key components of the profitability of beef cattle production. However, these traits are difficult and expensive to measure, particularly under extensive pastoral conditions, and consequently, fertility records are in general scarce and somehow incomplete. Moreover, fertility traits are usually dominated by the effects of herd-year environment, and it is generally assumed that relatively small margins are kept for genetic improvement. New ways of modelling genetic variation in these traits are needed. Inspired in the methodological developments made by Prof. Daniel Gianola and co-workers, we assayed linear (Gaussian), Poisson, probit (threshold), censored Poisson and censored Gaussian models to three different kinds of endpoints, namely calving success (CS), number of days from first calving (CD) and number of failed oestrus (FE). For models involving FE and CS, non-linear models overperformed their linear counterparts. For models derived from CD, linear versions displayed better adjustment than the non-linear counterparts. Non-linear models showed consistently higher estimates of heritability and repeatability in all cases (h 2  linear models; h 2  > 0.23 and r > 0.24, for non-linear models). While additive and permanent environment effects showed highly favourable correlations between all models (>0.789), consistency in selecting the 10% best sires showed important differences, mainly amongst the considered endpoints (FE, CS and CD). In consequence, endpoints should be considered as modelling different underlying genetic effects, with linear models more appropriate to describe CD and non-linear models better for FE and CS. © 2017 Blackwell Verlag GmbH.

Further linear algebra

CERN Document Server

Blyth, T S

2002-01-01

Most of the introductory courses on linear algebra develop the basic theory of finite­ dimensional vector spaces, and in so doing relate the notion of a linear mapping to that of a matrix. Generally speaking, such courses culminate in the diagonalisation of certain matrices and the application of this process to various situations. Such is the case, for example, in our previous SUMS volume Basic Linear Algebra. The present text is a continuation of that volume, and has the objective of introducing the reader to more advanced properties of vector spaces and linear mappings, and consequently of matrices. For readers who are not familiar with the contents of Basic Linear Algebra we provide an introductory chapter that consists of a compact summary of the prerequisites for the present volume. In order to consolidate the student's understanding we have included a large num­ ber of illustrative and worked examples, as well as many exercises that are strategi­ cally placed throughout the text. Solutions to the ex...

SLAC linear collider and a few ideas on future linear colliders

International Nuclear Information System (INIS)

Loew, G.A.

1984-04-01

This paper comes in two parts. The first part is a progress report on the SLAC Linear Collider (SLC) with emphasis on those systems which are of special interest to linear accelerator designers; it sets the stage for a number of contributed papers on specific topics which are also presented at this conference. The second part presents some ideas which are of interest to the design of future linear colliders of higher energies

Topics in computational linear optimization

DEFF Research Database (Denmark)

Hultberg, Tim Helge

2000-01-01

Linear optimization has been an active area of research ever since the pioneering work of G. Dantzig more than 50 years ago. This research has produced a long sequence of practical as well as theoretical improvements of the solution techniques avilable for solving linear optimization problems...... of high quality solvers and the use of algebraic modelling systems to handle the communication between the modeller and the solver. This dissertation features four topics in computational linear optimization: A) automatic reformulation of mixed 0/1 linear programs, B) direct solution of sparse unsymmetric...... systems of linear equations, C) reduction of linear programs and D) integration of algebraic modelling of linear optimization problems in C++. Each of these topics is treated in a separate paper included in this dissertation. The efficiency of solving mixed 0-1 linear programs by linear programming based...

Linearly constrained minimax optimization

DEFF Research Database (Denmark)

Madsen, Kaj; Schjær-Jacobsen, Hans

1978-01-01

We present an algorithm for nonlinear minimax optimization subject to linear equality and inequality constraints which requires first order partial derivatives. The algorithm is based on successive linear approximations to the functions defining the problem. The resulting linear subproblems...

Linear operator inequalities for strongly stable weakly regular linear systems

NARCIS (Netherlands)

Curtain, RF

2001-01-01

We consider the question of the existence of solutions to certain linear operator inequalities (Lur'e equations) for strongly stable, weakly regular linear systems with generating operators A, B, C, 0. These operator inequalities are related to the spectral factorization of an associated Popov

Advanced analysis technique for the evaluation of linear alternators and linear motors

Science.gov (United States)

Holliday, Jeffrey C.

1995-01-01

A method for the mathematical analysis of linear alternator and linear motor devices and designs is described, and an example of its use is included. The technique seeks to surpass other methods of analysis by including more rigorous treatment of phenomena normally omitted or coarsely approximated such as eddy braking, non-linear material properties, and power losses generated within structures surrounding the device. The technique is broadly applicable to linear alternators and linear motors involving iron yoke structures and moving permanent magnets. The technique involves the application of Amperian current equivalents to the modeling of the moving permanent magnet components within a finite element formulation. The resulting steady state and transient mode field solutions can simultaneously account for the moving and static field sources within and around the device.

The odd Voigt effect under a strong electric field in semiconductors

International Nuclear Information System (INIS)

Nguyen Hong Shon.

1991-08-01

The high frequency conductivity tensor σ ik (ω) in the linear approximation of magnetic field H and in the quadratic approximation of external dc electric field is derived by solving Boltzmann equation. The magneto-optical phenomena in the Voigt configuration (when a probe electro-magnetic wave propagates across a magnetic field) are investigated. It is shown that the birefringence and dichroism have a component that is odd (linear) in the magnetic fields and predominate over the even effect in the weak magnetic field. (author). 8 refs

Quad-copter UAV BLDC Motor Control: Linear v/s non-linear control maps

Directory of Open Access Journals (Sweden)

Deep Parikh

2015-08-01

Full Text Available This paper presents some investigations and comparison of using linear versus non-linear static motor-control maps for the speed control of a BLDC (Brush Less Direct Current motors used in quad-copter UAV (Unmanned Aerial Vehicles. The motor-control map considered here is the inverse of the static map relating motor-speed output to motor-voltage input for a typical out-runner type Brushless DC Motors (BLDCM.  Traditionally, quad-copter BLDC motor speed control uses simple linear motor-control map defined by the motor-constant specification. However, practical BLDC motors show non-linear characteristic, particularly when operated across wide operating speed-range as is commonly required in quad-copter UAV flight operations. In this paper, our investigations to compare performance of linear versus non-linear motor-control maps are presented. The investigations cover simulation-based and experimental study of BLDC motor speed control systems for  quad-copter vehicle available. First the non-linear map relating rotor RPM to motor voltage for quad-copter BLDC motor is obtained experimentally using an optical speed encoder. The performance of the linear versus non-linear motor-control-maps for the speed control are studied. The investigations also cover study of time-responses for various standard test input-signals e.g. step, ramp and pulse inputs, applied as the reference speed-commands. Also, simple 2-degree of freedom test-bed is developed in our laboratory to help test the open-loop and closed-loop experimental investigations. The non-linear motor-control map is found to perform better in BLDC motor speed tracking control performance and thereby helping achieve better quad-copter roll-angle attitude control.

Primordial black holes in linear and non-linear regimes

Energy Technology Data Exchange (ETDEWEB)

Allahyari, Alireza; Abolhasani, Ali Akbar [Department of Physics, Sharif University of Technology, Tehran (Iran, Islamic Republic of); Firouzjaee, Javad T., E-mail: allahyari@physics.sharif.edu, E-mail: j.taghizadeh.f@ipm.ir [School of Astronomy, Institute for Research in Fundamental Sciences (IPM), P.O. Box 19395-5531, Tehran (Iran, Islamic Republic of)

2017-06-01

We revisit the formation of primordial black holes (PBHs) in the radiation-dominated era for both linear and non-linear regimes, elaborating on the concept of an apparent horizon. Contrary to the expectation from vacuum models, we argue that in a cosmological setting a density fluctuation with a high density does not always collapse to a black hole. To this end, we first elaborate on the perturbation theory for spherically symmetric space times in the linear regime. Thereby, we introduce two gauges. This allows to introduce a well defined gauge-invariant quantity for the expansion of null geodesics. Using this quantity, we argue that PBHs do not form in the linear regime irrespective of the density of the background. Finally, we consider the formation of PBHs in non-linear regimes, adopting the spherical collapse picture. In this picture, over-densities are modeled by closed FRW models in the radiation-dominated era. The difference of our approach is that we start by finding an exact solution for a closed radiation-dominated universe. This yields exact results for turn-around time and radius. It is important that we take the initial conditions from the linear perturbation theory. Additionally, instead of using uniform Hubble gauge condition, both density and velocity perturbations are admitted in this approach. Thereby, the matching condition will impose an important constraint on the initial velocity perturbations δ {sup h} {sub 0} = −δ{sub 0}/2. This can be extended to higher orders. Using this constraint, we find that the apparent horizon of a PBH forms when δ > 3 at turn-around time. The corrections also appear from the third order. Moreover, a PBH forms when its apparent horizon is outside the sound horizon at the re-entry time. Applying this condition, we infer that the threshold value of the density perturbations at horizon re-entry should be larger than δ {sub th} > 0.7.

A linear evolution for non-linear dynamics and correlations in realistic nuclei

International Nuclear Information System (INIS)

Levin, E.; Lublinsky, M.

2004-01-01

A new approach to high energy evolution based on a linear equation for QCD generating functional is developed. This approach opens a possibility for systematic study of correlations inside targets, and, in particular, inside realistic nuclei. Our results are presented as three new equations. The first one is a linear equation for QCD generating functional (and for scattering amplitude) that sums the 'fan' diagrams. For the amplitude this equation is equivalent to the non-linear Balitsky-Kovchegov equation. The second equation is a generalization of the Balitsky-Kovchegov non-linear equation to interactions with realistic nuclei. It includes a new correlation parameter which incorporates, in a model-dependent way, correlations inside the nuclei. The third equation is a non-linear equation for QCD generating functional (and for scattering amplitude) that in addition to the 'fan' diagrams sums the Glauber-Mueller multiple rescatterings

Piecewise Linear-Linear Latent Growth Mixture Models with Unknown Knots

Science.gov (United States)

Kohli, Nidhi; Harring, Jeffrey R.; Hancock, Gregory R.

2013-01-01

Latent growth curve models with piecewise functions are flexible and useful analytic models for investigating individual behaviors that exhibit distinct phases of development in observed variables. As an extension of this framework, this study considers a piecewise linear-linear latent growth mixture model (LGMM) for describing segmented change of…

The regular indefinite linear-quadratic problem with linear endpoint constraints

NARCIS (Netherlands)

Soethoudt, J.M.; Trentelman, H.L.

1989-01-01

This paper deals with the infinite horizon linear-quadratic problem with indefinite cost. Given a linear system, a quadratic cost functional and a subspace of the state space, we consider the problem of minimizing the cost functional over all inputs for which the state trajectory converges to that

Relationship between tribology and optics in thin films of mechanically oriented nanocrystals.

Science.gov (United States)

Wong, Liana; Hu, Chunhua; Paradise, Ruthanne; Zhu, Zina; Shtukenberg, Alexander; Kahr, Bart

2012-07-25

Many crystalline dyes, when rubbed unidirectionally with cotton on glass slides, can be organized as thin films of highly aligned nanocrystals. Commonly, the linear birefringence and linear dichroism of these films resemble the optical properties of single crystals, indicating precisely oriented particles. Of 186 colored compounds, 122 showed sharp extinction and 50 were distinctly linearly dichroic. Of the latter 50 compounds, 88% were more optically dense when linearly polarized light was aligned with the rubbing axis. The mechanical properties of crystals that underlie the nonstatistical correlation between tribological processes and the direction of electron oscillations in absorption bands are discussed. The features that give rise to the orientation of dye crystallites naturally extend to colorless molecular crystals.

Linear collider: a preview

Energy Technology Data Exchange (ETDEWEB)

Wiedemann, H.

1981-11-01

Since no linear colliders have been built yet it is difficult to know at what energy the linear cost scaling of linear colliders drops below the quadratic scaling of storage rings. There is, however, no doubt that a linear collider facility for a center of mass energy above say 500 GeV is significantly cheaper than an equivalent storage ring. In order to make the linear collider principle feasible at very high energies a number of problems have to be solved. There are two kinds of problems: one which is related to the feasibility of the principle and the other kind of problems is associated with minimizing the cost of constructing and operating such a facility. This lecture series describes the problems and possible solutions. Since the real test of a principle requires the construction of a prototype I will in the last chapter describe the SLC project at the Stanford Linear Accelerator Center.

Linear collider: a preview

International Nuclear Information System (INIS)

Wiedemann, H.

1981-11-01

Since no linear colliders have been built yet it is difficult to know at what energy the linear cost scaling of linear colliders drops below the quadratic scaling of storage rings. There is, however, no doubt that a linear collider facility for a center of mass energy above say 500 GeV is significantly cheaper than an equivalent storage ring. In order to make the linear collider principle feasible at very high energies a number of problems have to be solved. There are two kinds of problems: one which is related to the feasibility of the principle and the other kind of problems is associated with minimizing the cost of constructing and operating such a facility. This lecture series describes the problems and possible solutions. Since the real test of a principle requires the construction of a prototype I will in the last chapter describe the SLC project at the Stanford Linear Accelerator Center

Applied linear regression

CERN Document Server

Weisberg, Sanford

2013-01-01

Praise for the Third Edition ""...this is an excellent book which could easily be used as a course text...""-International Statistical Institute The Fourth Edition of Applied Linear Regression provides a thorough update of the basic theory and methodology of linear regression modeling. Demonstrating the practical applications of linear regression analysis techniques, the Fourth Edition uses interesting, real-world exercises and examples. Stressing central concepts such as model building, understanding parameters, assessing fit and reliability, and drawing conclusions, the new edition illus

Linearizing W-algebras

International Nuclear Information System (INIS)

Krivonos, S.O.; Sorin, A.S.

1994-06-01

We show that the Zamolodchikov's and Polyakov-Bershadsky nonlinear algebras W 3 and W (2) 3 can be embedded as subalgebras into some linear algebras with finite set of currents. Using these linear algebras we find new field realizations of W (2) 3 and W 3 which could be a starting point for constructing new versions of W-string theories. We also reveal a number of hidden relationships between W 3 and W (2) 3 . We conjecture that similar linear algebras can exist for other W-algebra as well. (author). 10 refs

Semidefinite linear complementarity problems

International Nuclear Information System (INIS)

Eckhardt, U.

1978-04-01

Semidefinite linear complementarity problems arise by discretization of variational inequalities describing e.g. elastic contact problems, free boundary value problems etc. In the present paper linear complementarity problems are introduced and the theory as well as the numerical treatment of them are described. In the special case of semidefinite linear complementarity problems a numerical method is presented which combines the advantages of elimination and iteration methods without suffering from their drawbacks. This new method has very attractive properties since it has a high degree of invariance with respect to the representation of the set of all feasible solutions of a linear complementarity problem by linear inequalities. By means of some practical applications the properties of the new method are demonstrated. (orig.) [de

Linear models with R

CERN Document Server

Faraway, Julian J

2014-01-01

A Hands-On Way to Learning Data AnalysisPart of the core of statistics, linear models are used to make predictions and explain the relationship between the response and the predictors. Understanding linear models is crucial to a broader competence in the practice of statistics. Linear Models with R, Second Edition explains how to use linear models in physical science, engineering, social science, and business applications. The book incorporates several improvements that reflect how the world of R has greatly expanded since the publication of the first edition.New to the Second EditionReorganiz

Fault tolerant linear actuator

Science.gov (United States)

Tesar, Delbert

2004-09-14

In varying embodiments, the fault tolerant linear actuator of the present invention is a new and improved linear actuator with fault tolerance and positional control that may incorporate velocity summing, force summing, or a combination of the two. In one embodiment, the invention offers a velocity summing arrangement with a differential gear between two prime movers driving a cage, which then drives a linear spindle screw transmission. Other embodiments feature two prime movers driving separate linear spindle screw transmissions, one internal and one external, in a totally concentric and compact integrated module.

LINEAR ACCELERATOR

Science.gov (United States)

Christofilos, N.C.; Polk, I.J.

1959-02-17

Improvements in linear particle accelerators are described. A drift tube system for a linear ion accelerator reduces gap capacity between adjacent drift tube ends. This is accomplished by reducing the ratio of the diameter of the drift tube to the diameter of the resonant cavity. Concentration of magnetic field intensity at the longitudinal midpoint of the external sunface of each drift tube is reduced by increasing the external drift tube diameter at the longitudinal center region.

Analysis of Nonlinear Dynamics in Linear Compressors Driven by Linear Motors

Science.gov (United States)

Chen, Liangyuan

2018-03-01

The analysis of dynamic characteristics of the mechatronics system is of great significance for the linear motor design and control. Steady-state nonlinear response characteristics of a linear compressor are investigated theoretically based on the linearized and nonlinear models. First, the influence factors considering the nonlinear gas force load were analyzed. Then, a simple linearized model was set up to analyze the influence on the stroke and resonance frequency. Finally, the nonlinear model was set up to analyze the effects of piston mass, spring stiffness, driving force as an example of design parameter variation. The simulating results show that the stroke can be obtained by adjusting the excitation amplitude, frequency and other adjustments, the equilibrium position can be adjusted by adjusting the DC input, and to make the more efficient operation, the operating frequency must always equal to the resonance frequency.

Linear ubiquitination in immunity.

Science.gov (United States)

Shimizu, Yutaka; Taraborrelli, Lucia; Walczak, Henning

2015-07-01

Linear ubiquitination is a post-translational protein modification recently discovered to be crucial for innate and adaptive immune signaling. The function of linear ubiquitin chains is regulated at multiple levels: generation, recognition, and removal. These chains are generated by the linear ubiquitin chain assembly complex (LUBAC), the only known ubiquitin E3 capable of forming the linear ubiquitin linkage de novo. LUBAC is not only relevant for activation of nuclear factor-κB (NF-κB) and mitogen-activated protein kinases (MAPKs) in various signaling pathways, but importantly, it also regulates cell death downstream of immune receptors capable of inducing this response. Recognition of the linear ubiquitin linkage is specifically mediated by certain ubiquitin receptors, which is crucial for translation into the intended signaling outputs. LUBAC deficiency results in attenuated gene activation and increased cell death, causing pathologic conditions in both, mice, and humans. Removal of ubiquitin chains is mediated by deubiquitinases (DUBs). Two of them, OTULIN and CYLD, are constitutively associated with LUBAC. Here, we review the current knowledge on linear ubiquitination in immune signaling pathways and the biochemical mechanisms as to how linear polyubiquitin exerts its functions distinctly from those of other ubiquitin linkage types. © 2015 The Authors. Immunological Reviews Published by John Wiley & Sons Ltd.

Linear Colliders

International Nuclear Information System (INIS)

Alcaraz, J.

2001-01-01

After several years of study e''+ e''- linear colliders in the TeV range have emerged as the major and optimal high-energy physics projects for the post-LHC era. These notes summarize the present status form the main accelerator and detector features to their physics potential. The LHC era. These notes summarize the present status, from the main accelerator and detector features to their physics potential. The LHC is expected to provide first discoveries in the new energy domain, whereas an e''+ e''- linear collider in the 500 GeV-1 TeV will be able to complement it to an unprecedented level of precision in any possible areas: Higgs, signals beyond the SM and electroweak measurements. It is evident that the Linear Collider program will constitute a major step in the understanding of the nature of the new physics beyond the Standard Model. (Author) 22 refs

Linear regression

CERN Document Server

Olive, David J

2017-01-01

This text covers both multiple linear regression and some experimental design models. The text uses the response plot to visualize the model and to detect outliers, does not assume that the error distribution has a known parametric distribution, develops prediction intervals that work when the error distribution is unknown, suggests bootstrap hypothesis tests that may be useful for inference after variable selection, and develops prediction regions and large sample theory for the multivariate linear regression model that has m response variables. A relationship between multivariate prediction regions and confidence regions provides a simple way to bootstrap confidence regions. These confidence regions often provide a practical method for testing hypotheses. There is also a chapter on generalized linear models and generalized additive models. There are many R functions to produce response and residual plots, to simulate prediction intervals and hypothesis tests, to detect outliers, and to choose response trans...

Design and finite element simulation of vacuum systems for insertion devices in Indus-2 storage ring

International Nuclear Information System (INIS)

Yadav, D.P.; Bais, Vijay; Sridhar, R.; Dhimole, Vivek K.; Nitesh, Suthar; Rawal, B.R.; Chogaonkar, Swati

2015-01-01

Indus-2 is a 2.5 GeV, 300 mA, Synchrotron Radiation Source (SRS) located at Raja Ramanna Centre for Advanced Technology, Indore. As part of insertion device (ID) development programme two new devices namely, APPLE-2 (Advanced Planar Polarized Light Emitter) type Undulator (also known as U-3 Undulator) and 5 Tesla superconducting wavelength shifter (SWLS) are being developed. APPLE-2 will generate variably polarized synchrotron radiation (SR) required for carrying out magnetic circular dichroism (MCD) and magnetic linear dichroism (MLD) experiments and SWLS will generate synchrotron radiation (SR) with critical photon energy of about 20.8 keV for Energy Dispersive XRD beam line. This paper describes design details and finite element analysis results of various simulations carried out for the vacuum systems of these IDs

Intra- versus Intermolecular Hydrogen Bonding: Solvent-Dependent Conformational Preferences of a Common Supramolecular Binding Motif from 1 H NMR and Vibrational Circular Dichroism Spectra.

Science.gov (United States)

Demarque, Daniel P; Merten, Christian

2017-12-19

When predicting binding properties of small molecules or larger supramolecular aggregates, intra- and intermolecular hydrogen bonds are often considered the most important factor. Spectroscopic techniques such as 1 H NMR spectroscopy are typically utilized to characterize such binding events, but interpretation is often qualitative and follows chemical intuition. In this study, we compare the effects of intramolecular hydrogen bonding and solvation on two chiral 2,6-pyridinediyl-dialkylamides. In comparison with 1 H NMR spectroscopy, vibrational circular dichroism (VCD) spectroscopy proved to be more sensitive to conformational changes. In fact, the change of the solvent from CDCl 3 to [D 6 ]DMSO generates mirror-image VCD spectra for the same enantiomer. Here, the common sense that the sterically less hindered group is more prone to solvation proved to be wrong according predicted VCD spectra, which clearly show that both asymmetric amide hydrogens are equally likely to be solvated, but never simultaneously. The competition between intra- and intermolecular hydrogen bonding and their importance for a correct prediction of spectral properties are discussed. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Ascent, descent, nullity, defect, and related notions for linear relations in linear spaces

NARCIS (Netherlands)

Sandovici, Adrian; de Snoo, Henk; Winkler, Henrik

2007-01-01

For a linear relation in a linear space the concepts of ascent, descent, nullity, and defect are introduced and studied. It is shown that the results of A.E. Taylor and M.A. Kaashoek concerning the relationship between ascent, descent, nullity, and defect for the case of linear operators remain

Ultraviolet magnetic circular dichroism study and x-ray absorption spectroscopy of zinc-blende type CrAs multilayer

International Nuclear Information System (INIS)

Mizuguchi, M.; Manago, T.; Akinaga, H.; Yamada, T.; Yagi-Watanabe, K.; Yuri, M.; Chen, C.T.; Shirai, M.

2004-01-01

Full text: Half-metallic ferromagnets such as CrO 2 and Heusler alloys have attracted a great deal of attention due to its application to spin-dependent device. We have predicted by first principle calculations that zinc-blende (zb) type CrAs, which normally exists in a MnP type, shows a half-metallic band structure, and succeeded in fabrication of this film. However, the epitaxial growth with maintaining a zb structure was limited up to around the nominal thickness of 3 nm. In this contribution, ultraviolet magnetic circular dichroism (MCD) and x-ray absorption spectroscopy (XAS) of CrAs multilayers are reported. These multilayers include zb-CrAs layers and low-temperature GaAs layers stacked alternately, and total thicknesses of zb- CrAs are thicker than 3 nm. Incident beam with the photon energy from 4 to 8 eV were used, and samples were attached on a magnet with the magnetic field of 1.0 T for the MCD measurements. Strong signal with the peak top at 6.5 eV is observed in the MCD spectrum. It can be seen that the experimental spectrum has a good agreement with the theoretical one, which indicates the formation of a superstructure as designed. It was also clarified by the XAS measurement using incident beam from 560 to 600 eV that peak positions of these multilayers shift systematically according to the thickness of each layer. The CrAs/GaAs multilayer is also expected to possess a half-metallic property by the theoretical calculation, therefore, the present result shows the multilayer will be the promising candidate as the spin electronics material

Itinerant ferromagnetism in the As 4p conduction band of Ba_{0.6}K_{0.4}Mn_{2}As_{2} identified by X-ray magnetic circular dichroism.

Science.gov (United States)

Ueland, B G; Pandey, Abhishek; Lee, Y; Sapkota, A; Choi, Y; Haskel, D; Rosenberg, R A; Lang, J C; Harmon, B N; Johnston, D C; Kreyssig, A; Goldman, A I

2015-05-29

X-ray magnetic circular dichroism (XMCD) measurements on single-crystal and powder samples of Ba_{0.6}K_{0.4}Mn_{2}As_{2} show that the ferromagnetism below T_{C}≈100  K arises in the As 4p conduction band. No XMCD signal is observed at the Mn x-ray absorption edges. Below T_{C}, however, a clear XMCD signal is found at the As K edge which increases with decreasing temperature. The XMCD signal is absent in data taken with the beam directed parallel to the crystallographic c axis indicating that the orbital magnetic moment lies in the basal plane of the tetragonal lattice. These results show that the previously reported itinerant ferromagnetism is associated with the As 4p conduction band and that distinct local-moment antiferromagnetism and itinerant ferromagnetism with perpendicular easy axes coexist in this compound at low temperature.

Investigating Students' Modes of Thinking in Linear Algebra: The Case of Linear Independence

Science.gov (United States)

Çelik, Derya

2015-01-01

Linear algebra is one of the most challenging topics to learn and teach in many countries. To facilitate the teaching and learning of linear algebra, priority should be given to epistemologically analyze the concepts that the undergraduate students have difficulty in conceptualizing and to define their ways of reasoning in linear algebra. After…

Non linear system become linear system

Directory of Open Access Journals (Sweden)

Petre Bucur

2007-01-01

Full Text Available The present paper refers to the theory and the practice of the systems regarding non-linear systems and their applications. We aimed the integration of these systems to elaborate their response as well as to highlight some outstanding features.

Normal and reversed supramolecular chirality of insulin fibrils probed by vibrational circular dichroism at the protofilament level of fibril structure.

Science.gov (United States)

Kurouski, Dmitry; Dukor, Rina K; Lu, Xuefang; Nafie, Laurence A; Lednev, Igor K

2012-08-08

Fibrils are β-sheet-rich aggregates that are generally composed of several protofibrils and may adopt variable morphologies, such as twisted ribbons or flat-like sheets. This polymorphism is observed for many different amyloid associated proteins and polypeptides. In a previous study we proposed the existence of another level of amyloid polymorphism, namely, that associated with fibril supramolecular chirality. Two chiral polymorphs of insulin, which can be controllably grown by means of small pH variations, exhibit opposite signs of vibrational circular dichroism (VCD) spectra. Herein, using atomic force microscopy (AFM) and scanning electron microscopy (SEM), we demonstrate that indeed VCD supramolecular chirality is correlated not only by the apparent fibril handedness but also by the sense of supramolecular chirality from a deeper level of chiral organization at the protofilament level of fibril structure. Our microscopic examination indicates that normal VCD fibrils have a left-handed twist, whereas reversed VCD fibrils are flat-like aggregates with no obvious helical twist as imaged by atomic force microscopy or scanning electron microscopy. A scheme is proposed consistent with observed data that features a dynamic equilibrium controlled by pH at the protofilament level between left- and right-twist fibril structures with distinctly different aggregation pathways for left- and right-twisted protofilaments. Copyright © 2012 Biophysical Society. Published by Elsevier Inc. All rights reserved.

Linear algebra

CERN Document Server

Edwards, Harold M

1995-01-01

In his new undergraduate textbook, Harold M Edwards proposes a radically new and thoroughly algorithmic approach to linear algebra Originally inspired by the constructive philosophy of mathematics championed in the 19th century by Leopold Kronecker, the approach is well suited to students in the computer-dominated late 20th century Each proof is an algorithm described in English that can be translated into the computer language the class is using and put to work solving problems and generating new examples, making the study of linear algebra a truly interactive experience Designed for a one-semester course, this text adopts an algorithmic approach to linear algebra giving the student many examples to work through and copious exercises to test their skills and extend their knowledge of the subject Students at all levels will find much interactive instruction in this text while teachers will find stimulating examples and methods of approach to the subject

Circular dichroism and site-directed spin labeling reveal structural and dynamical features of high-pressure states of myoglobin

Science.gov (United States)

Lerch, Michael T.; Horwitz, Joseph; McCoy, John; Hubbell, Wayne L.

2013-01-01

Excited states of proteins may play important roles in function, yet are difficult to study spectroscopically because of their sparse population. High hydrostatic pressure increases the equilibrium population of excited states, enabling their characterization [Akasaka K (2003) Biochemistry 42:10875–85]. High-pressure site-directed spin-labeling EPR (SDSL-EPR) was developed recently to map the site-specific structure and dynamics of excited states populated by pressure. To monitor global secondary structure content by circular dichroism (CD) at high pressure, a modified optical cell using a custom MgF2 window with a reduced aperture is introduced. Here, a combination of SDSL-EPR and CD is used to map reversible structural transitions in holomyoglobin and apomyoglobin (apoMb) as a function of applied pressure up to 2 kbar. CD shows that the high-pressure excited state of apoMb at pH 6 has helical content identical to that of native apoMb, but reversible changes reflecting the appearance of a conformational ensemble are observed by SDSL-EPR, suggesting a helical topology that fluctuates slowly on the EPR time scale. Although the high-pressure state of apoMb at pH 6 has been referred to as a molten globule, the data presented here reveal significant differences from the well-characterized pH 4.1 molten globule of apoMb. Pressure-populated states of both holomyoglobin and apoMb at pH 4.1 have significantly less helical structure, and for the latter, that may correspond to a transient folding intermediate. PMID:24248390

Return-Volatility Relationship: Insights from Linear and Non-Linear Quantile Regression

NARCIS (Netherlands)

D.E. Allen (David); A.K. Singh (Abhay); R.J. Powell (Robert); M.J. McAleer (Michael); J. Taylor (James); L. Thomas (Lyn)

2013-01-01

textabstractThe purpose of this paper is to examine the asymmetric relationship between price and implied volatility and the associated extreme quantile dependence using linear and non linear quantile regression approach. Our goal in this paper is to demonstrate that the relationship between the

Optical and structural properties of plasma-treated Cordyceps bassiana spores as studied by circular dichroism, absorption, and fluorescence spectroscopy

Energy Technology Data Exchange (ETDEWEB)

Lee, Geon Joon, E-mail: gjlee@kw.ac.kr; Sim, Geon Bo; Choi, Eun Ha [Plasma Bioscience Research Center/Department of Electrical and Biological Physics, Kwangwoon University, Seoul 139-701 (Korea, Republic of); Kwon, Young-Wan [KU-KIST Graduate School of Converging Science and Technology, Korea University, Seoul 136-701 (Korea, Republic of); Kim, Jun Young; Jang, Siun; Kim, Seong Hwan, E-mail: piceae@naver.com [Department of Microbiology and Institute of Basic Sciences, Dankook University, Cheonan 330-714 (Korea, Republic of)

2015-01-14

To understand the killing mechanism of fungal spores by plasma treatment, the optical, structural, and biological properties of the insect pathogenic fungus Cordyceps bassiana spores were studied. A nonthermal atmospheric-pressure plasma jet (APPJ) was used to treat the spores in aqueous solution. Optical emission spectra of the APPJ acquired in air indicated emission peaks corresponding to hydroxyl radicals and atomic oxygen. When the APPJ entered the aqueous solution, additional reactive species were derived from the interaction of plasma radicals with the aqueous solution. Fluorescence and absorption spectroscopy confirmed the generation of hydroxyl radicals and hydrogen peroxide in the plasma-activated water (PAW). Spore counting showed that plasma treatment significantly reduced spore viability. Absorption spectroscopy, circular dichroism (CD) spectroscopy, and agarose gel electrophoresis of the DNA extracted from plasma-treated spores showed a reduction in spore DNA content. The magnitude of the dip in the CD spectrum was lower in the plasma-treated spores than in the control, indicating that plasma treatment causes structural modifications and/or damage to cellular components. Tryptophan fluorescence intensity was lower in the plasma-treated spores than in the control, suggesting that plasma treatment modified cell wall proteins. Changes in spore viability and DNA content were attributed to structural modification of the cell wall by reactive species coming from the APPJ and the PAW. Our results provided evidence that the plasma radicals and the derived reactive species play critical roles in fungal spore inactivation.

Comparison of linear and non-linear models for predicting energy expenditure from raw accelerometer data.

Science.gov (United States)

Montoye, Alexander H K; Begum, Munni; Henning, Zachary; Pfeiffer, Karin A

2017-02-01

This study had three purposes, all related to evaluating energy expenditure (EE) prediction accuracy from body-worn accelerometers: (1) compare linear regression to linear mixed models, (2) compare linear models to artificial neural network models, and (3) compare accuracy of accelerometers placed on the hip, thigh, and wrists. Forty individuals performed 13 activities in a 90 min semi-structured, laboratory-based protocol. Participants wore accelerometers on the right hip, right thigh, and both wrists and a portable metabolic analyzer (EE criterion). Four EE prediction models were developed for each accelerometer: linear regression, linear mixed, and two ANN models. EE prediction accuracy was assessed using correlations, root mean square error (RMSE), and bias and was compared across models and accelerometers using repeated-measures analysis of variance. For all accelerometer placements, there were no significant differences for correlations or RMSE between linear regression and linear mixed models (correlations: r  =  0.71-0.88, RMSE: 1.11-1.61 METs; p  >  0.05). For the thigh-worn accelerometer, there were no differences in correlations or RMSE between linear and ANN models (ANN-correlations: r  =  0.89, RMSE: 1.07-1.08 METs. Linear models-correlations: r  =  0.88, RMSE: 1.10-1.11 METs; p  >  0.05). Conversely, one ANN had higher correlations and lower RMSE than both linear models for the hip (ANN-correlation: r  =  0.88, RMSE: 1.12 METs. Linear models-correlations: r  =  0.86, RMSE: 1.18-1.19 METs; p  linear models for the wrist-worn accelerometers (ANN-correlations: r  =  0.82-0.84, RMSE: 1.26-1.32 METs. Linear models-correlations: r  =  0.71-0.73, RMSE: 1.55-1.61 METs; p  models offer a significant improvement in EE prediction accuracy over linear models. Conversely, linear models showed similar EE prediction accuracy to machine learning models for hip- and thigh

Advanced statistics: linear regression, part II: multiple linear regression.

Science.gov (United States)

Marill, Keith A

2004-01-01

The applications of simple linear regression in medical research are limited, because in most situations, there are multiple relevant predictor variables. Univariate statistical techniques such as simple linear regression use a single predictor variable, and they often may be mathematically correct but clinically misleading. Multiple linear regression is a mathematical technique used to model the relationship between multiple independent predictor variables and a single dependent outcome variable. It is used in medical research to model observational data, as well as in diagnostic and therapeutic studies in which the outcome is dependent on more than one factor. Although the technique generally is limited to data that can be expressed with a linear function, it benefits from a well-developed mathematical framework that yields unique solutions and exact confidence intervals for regression coefficients. Building on Part I of this series, this article acquaints the reader with some of the important concepts in multiple regression analysis. These include multicollinearity, interaction effects, and an expansion of the discussion of inference testing, leverage, and variable transformations to multivariate models. Examples from the first article in this series are expanded on using a primarily graphic, rather than mathematical, approach. The importance of the relationships among the predictor variables and the dependence of the multivariate model coefficients on the choice of these variables are stressed. Finally, concepts in regression model building are discussed.

Cellular Automata Rules and Linear Numbers

OpenAIRE

Nayak, Birendra Kumar; Sahoo, Sudhakar; Biswal, Sagarika

2012-01-01

In this paper, linear Cellular Automta (CA) rules are recursively generated using a binary tree rooted at "0". Some mathematical results on linear as well as non-linear CA rules are derived. Integers associated with linear CA rules are defined as linear numbers and the properties of these linear numbers are studied.

Linear Colliders TESLA

International Nuclear Information System (INIS)

Anon.

1994-01-01

The aim of the TESLA (TeV Superconducting Linear Accelerator) collaboration (at present 19 institutions from seven countries) is to establish the technology for a high energy electron-positron linear collider using superconducting radiofrequency cavities to accelerate its beams. Another basic goal is to demonstrate that such a collider can meet its performance goals in a cost effective manner. For this the TESLA collaboration is preparing a 500 MeV superconducting linear test accelerator at the DESY Laboratory in Hamburg. This TTF (TESLA Test Facility) consists of four cryomodules, each approximately 12 m long and containing eight 9-cell solid niobium cavities operating at a frequency of 1.3 GHz

Dynamics of unsymmetric piecewise-linear/non-linear systems using finite elements in time

Science.gov (United States)

Wang, Yu

1995-08-01

The dynamic response and stability of a single-degree-of-freedom system with unsymmetric piecewise-linear/non-linear stiffness are analyzed using the finite element method in the time domain. Based on a Hamilton's weak principle, this method provides a simple and efficient approach for predicting all possible fundamental and sub-periodic responses. The stability of the steady state response is determined by using Floquet's theory without any special effort for calculating transition matrices. This method is applied to a number of examples, demonstrating its effectiveness even for a strongly non-linear problem involving both clearance and continuous stiffness non-linearities. Close agreement is found between available published findings and the predictions of the finite element in time approach, which appears to be an efficient and reliable alternative technique for non-linear dynamic response and stability analysis of periodic systems.

Linear and non-linear amplification of high-mode perturbations at the ablation front in HiPER targets

Energy Technology Data Exchange (ETDEWEB)

Olazabal-Loume, M; Breil, J; Hallo, L; Ribeyre, X [CELIA, UMR 5107 Universite Bordeaux 1-CNRS-CEA, 351 cours de la Liberation, 33405 Talence (France); Sanz, J, E-mail: olazabal@celia.u-bordeaux1.f [ETSI Aeronauticos, Universidad Politecnica de Madrid, Madrid 28040 (Spain)

2011-01-15

The linear and non-linear sensitivity of the 180 kJ baseline HiPER target to high-mode perturbations, i.e. surface roughness, is addressed using two-dimensional simulations and a complementary analysis by linear and non-linear ablative Rayleigh-Taylor models. Simulations provide an assessment of an early non-linear stage leading to a significant deformation of the ablation surface for modes of maximum linear growth factor. A design using a picket prepulse evidences an improvement in the target stability inducing a delay of the non-linear behavior. Perturbation evolution and shape, evidenced by simulations of the non-linear stage, are analyzed with existing self-consistent non-linear theory.

Linear algebra done right

CERN Document Server

Axler, Sheldon

2015-01-01

This best-selling textbook for a second course in linear algebra is aimed at undergrad math majors and graduate students. The novel approach taken here banishes determinants to the end of the book. The text focuses on the central goal of linear algebra: understanding the structure of linear operators on finite-dimensional vector spaces. The author has taken unusual care to motivate concepts and to simplify proofs. A variety of interesting exercises in each chapter helps students understand and manipulate the objects of linear algebra. The third edition contains major improvements and revisions throughout the book. More than 300 new exercises have been added since the previous edition. Many new examples have been added to illustrate the key ideas of linear algebra. New topics covered in the book include product spaces, quotient spaces, and dual spaces. Beautiful new formatting creates pages with an unusually pleasant appearance in both print and electronic versions. No prerequisites are assumed other than the ...

Random linear codes in steganography

Directory of Open Access Journals (Sweden)

Kamil Kaczyński

2016-12-01

Full Text Available Syndrome coding using linear codes is a technique that allows improvement in the steganographic algorithms parameters. The use of random linear codes gives a great flexibility in choosing the parameters of the linear code. In parallel, it offers easy generation of parity check matrix. In this paper, the modification of LSB algorithm is presented. A random linear code [8, 2] was used as a base for algorithm modification. The implementation of the proposed algorithm, along with practical evaluation of algorithms’ parameters based on the test images was made.[b]Keywords:[/b] steganography, random linear codes, RLC, LSB

Linear Programming (LP)

International Nuclear Information System (INIS)

Rogner, H.H.

1989-01-01

The submitted sections on linear programming are extracted from 'Theorie und Technik der Planung' (1978) by W. Blaas and P. Henseler and reformulated for presentation at the Workshop. They consider a brief introduction to the theory of linear programming and to some essential aspects of the SIMPLEX solution algorithm for the purposes of economic planning processes. 1 fig

Racetrack linear accelerators

International Nuclear Information System (INIS)

Rowe, C.H.; Wilton, M.S. de.

1979-01-01

An improved recirculating electron beam linear accelerator of the racetrack type is described. The system comprises a beam path of four straight legs with four Pretzel bending magnets at the end of each leg to direct the beam into the next leg of the beam path. At least one of the beam path legs includes a linear accelerator. (UK)

Linear combination of forecasts with numerical adjustment via MINIMAX non-linear programming

Directory of Open Access Journals (Sweden)

Jairo Marlon Corrêa

2016-03-01

Full Text Available This paper proposes a linear combination of forecasts obtained from three forecasting methods (namely, ARIMA, Exponential Smoothing and Artificial Neural Networks whose adaptive weights are determined via a multi-objective non-linear programming problem, which seeks to minimize, simultaneously, the statistics: MAE, MAPE and MSE. The results achieved by the proposed combination are compared with the traditional approach of linear combinations of forecasts, where the optimum adaptive weights are determined only by minimizing the MSE; with the combination method by arithmetic mean; and with individual methods

Linear optical response of finite systems using multishift linear system solvers

Energy Technology Data Exchange (ETDEWEB)

Hübener, Hannes; Giustino, Feliciano [Department of Materials, University of Oxford, Oxford OX1 3PH (United Kingdom)

2014-07-28

We discuss the application of multishift linear system solvers to linear-response time-dependent density functional theory. Using this technique the complete frequency-dependent electronic density response of finite systems to an external perturbation can be calculated at the cost of a single solution of a linear system via conjugate gradients. We show that multishift time-dependent density functional theory yields excitation energies and oscillator strengths in perfect agreement with the standard diagonalization of the response matrix (Casida's method), while being computationally advantageous. We present test calculations for benzene, porphin, and chlorophyll molecules. We argue that multishift solvers may find broad applicability in the context of excited-state calculations within density-functional theory and beyond.

Enhancing Linearity of Voltage Controlled Oscillator Thermistor Signal Conditioning Circuit Using Linear Search

Science.gov (United States)

Rana, K. P. S.; Kumar, Vineet; Prasad, Tapan

2018-02-01

Temperature to Frequency Converters (TFCs) are potential signal conditioning circuits (SCCs) usually employed in temperature measurements using thermistors. A NE/SE-566 based SCC has been recently used in several reported works as TFC. Application of NE/SE-566 based SCC requires a mechanism for finding the optimal values of SCC parameters yielding the optimal linearity and desired sensitivity performances. Two classical methods, namely, inflection point and three point have been employed for this task. In this work, the application of these two methods, on NE/SE-566 based SCC in TFC, is investigated in detail and the conditions for its effective usage are developed. Further, since these classical methods offer an approximate linearization of temperature and frequency relationship an application of a linear search based technique is proposed to further enhance the linearity. The implemented linear search method used results obtained from the above mentioned classical methods. The presented simulation studies, for three different industrial grade thermistors, revealed that the linearity enhancements of 21.7, 18.3 and 17.8% can be achieved over the inflection point method and 4.9, 4.7 and 4.7% over the three point method, for an input temperature range of 0-100 °C.

Interior Point Method for Solving Fuzzy Number Linear Programming Problems Using Linear Ranking Function

Directory of Open Access Journals (Sweden)

Yi-hua Zhong

2013-01-01

Full Text Available Recently, various methods have been developed for solving linear programming problems with fuzzy number, such as simplex method and dual simplex method. But their computational complexities are exponential, which is not satisfactory for solving large-scale fuzzy linear programming problems, especially in the engineering field. A new method which can solve large-scale fuzzy number linear programming problems is presented in this paper, which is named a revised interior point method. Its idea is similar to that of interior point method used for solving linear programming problems in crisp environment before, but its feasible direction and step size are chosen by using trapezoidal fuzzy numbers, linear ranking function, fuzzy vector, and their operations, and its end condition is involved in linear ranking function. Their correctness and rationality are proved. Moreover, choice of the initial interior point and some factors influencing the results of this method are also discussed and analyzed. The result of algorithm analysis and example study that shows proper safety factor parameter, accuracy parameter, and initial interior point of this method may reduce iterations and they can be selected easily according to the actual needs. Finally, the method proposed in this paper is an alternative method for solving fuzzy number linear programming problems.

A primer on linear models

CERN Document Server

Monahan, John F

2008-01-01

Preface Examples of the General Linear Model Introduction One-Sample Problem Simple Linear Regression Multiple Regression One-Way ANOVA First Discussion The Two-Way Nested Model Two-Way Crossed Model Analysis of Covariance Autoregression Discussion The Linear Least Squares Problem The Normal Equations The Geometry of Least Squares Reparameterization Gram-Schmidt Orthonormalization Estimability and Least Squares Estimators Assumptions for the Linear Mean Model Confounding, Identifiability, and Estimability Estimability and Least Squares Estimators F

PWR control system design using advanced linear and non-linear methodologies

International Nuclear Information System (INIS)

Rabindran, N.; Whitmarsh-Everiss, M.J.

2004-01-01

Consideration is here given to the methodology deployed for non-linear heuristic analysis in the time domain supported by multi-variable linear control system design methods for the purposes of operational dynamics and control system analysis. This methodology is illustrated by the application of structural singular value μ analysis to Pressurised Water Reactor control system design. (author)

Matrices and linear transformations

CERN Document Server

Cullen, Charles G

1990-01-01

""Comprehensive . . . an excellent introduction to the subject."" - Electronic Engineer's Design Magazine.This introductory textbook, aimed at sophomore- and junior-level undergraduates in mathematics, engineering, and the physical sciences, offers a smooth, in-depth treatment of linear algebra and matrix theory. The major objects of study are matrices over an arbitrary field. Contents include Matrices and Linear Systems; Vector Spaces; Determinants; Linear Transformations; Similarity: Part I and Part II; Polynomials and Polynomial Matrices; Matrix Analysis; and Numerical Methods. The first

Templates for Linear Algebra Problems

NARCIS (Netherlands)

Bai, Z.; Day, D.; Demmel, J.; Dongarra, J.; Gu, M.; Ruhe, A.; Vorst, H.A. van der

1995-01-01

The increasing availability of advanced-architecture computers is having a very signicant eect on all spheres of scientic computation, including algorithm research and software development in numerical linear algebra. Linear algebra {in particular, the solution of linear systems of equations and

"Towards a Future Linear Collider" and "The Linear Collider Studies at CERN"

CERN Document Server

CERN. Geneva

2010-01-01

During the week 18-22 October, more than 400 physicists will meet at CERN and in the CICG (International Conference Centre Geneva) to review the global progress towards a future linear collider. The 2010 International Workshop on Linear Colliders will study the physics, detectors and accelerator complex of a linear collider covering both the CLIC and ILC options. Among the topics presented and discussed will be the progress towards the CLIC Conceptual Design Report in 2011, the ILC Technical Design Report in 2012, physics and detector studies linked to these reports, and an increasing numbers of common working group activities. The seminar will give an overview of these topics and also CERN’s linear collider studies, focusing on current activities and initial plans for the period 2011-16. n.b: The Council Chamber is also reserved for this colloquium with a live transmission from the Main Auditorium.

Fine tuning of the catalytic activity of colicin E7 nuclease domain by systematic N-terminal mutations

Czech Academy of Sciences Publication Activity Database

Németh, E.; Körtvélyesi, T.; Thulstrup, P. W.; Christensen, H. E. M.; Kožíšek, Milan; Nagata, K.; Czene, A.; Gyurcsik, B.

2014-01-01

Roč. 23, č. 8 (2014), s. 1113-1122 ISSN 0961-8368 Grant - others:Seventh Framework Programme of the European Union(XE) FP7-312284; OPPC(CZ) CZ.2.16/3.1.00/24016 Institutional support: RVO:61388963 Keywords : DNA cleavage * flow linear dichroism * isothermal calorimetry * positively charged N-terminal residues * Zn2+ binding Subject RIV: CE - Biochemistry Impact factor: 2.854, year: 2014

Comparison of linear and non-linear models for the adsorption of fluoride onto geo-material: limonite.

Science.gov (United States)

Sahin, Rubina; Tapadia, Kavita

2015-01-01

The three widely used isotherms Langmuir, Freundlich and Temkin were examined in an experiment using fluoride (F⁻) ion adsorption on a geo-material (limonite) at four different temperatures by linear and non-linear models. Comparison of linear and non-linear regression models were given in selecting the optimum isotherm for the experimental results. The coefficient of determination, r², was used to select the best theoretical isotherm. The four Langmuir linear equations (1, 2, 3, and 4) are discussed. Langmuir isotherm parameters obtained from the four Langmuir linear equations using the linear model differed but they were the same when using the nonlinear model. Langmuir-2 isotherm is one of the linear forms, and it had the highest coefficient of determination (r² = 0.99) compared to the other Langmuir linear equations (1, 3 and 4) in linear form, whereas, for non-linear, Langmuir-4 fitted best among all the isotherms because it had the highest coefficient of determination (r² = 0.99). The results showed that the non-linear model may be a better way to obtain the parameters. In the present work, the thermodynamic parameters show that the absorption of fluoride onto limonite is both spontaneous (ΔG 0). Scanning electron microscope and X-ray diffraction images also confirm the adsorption of F⁻ ion onto limonite. The isotherm and kinetic study reveals that limonite can be used as an adsorbent for fluoride removal. In future we can develop new technology for fluoride removal in large scale by using limonite which is cost-effective, eco-friendly and is easily available in the study area.

Linear and non-linear autoregressive models for short-term wind speed forecasting

International Nuclear Information System (INIS)

Lydia, M.; Suresh Kumar, S.; Immanuel Selvakumar, A.; Edwin Prem Kumar, G.

2016-01-01

Highlights: • Models for wind speed prediction at 10-min intervals up to 1 h built on time-series wind speed data. • Four different multivariate models for wind speed built based on exogenous variables. • Non-linear models built using three data mining algorithms outperform the linear models. • Autoregressive models based on wind direction perform better than other models. - Abstract: Wind speed forecasting aids in estimating the energy produced from wind farms. The soaring energy demands of the world and minimal availability of conventional energy sources have significantly increased the role of non-conventional sources of energy like solar, wind, etc. Development of models for wind speed forecasting with higher reliability and greater accuracy is the need of the hour. In this paper, models for predicting wind speed at 10-min intervals up to 1 h have been built based on linear and non-linear autoregressive moving average models with and without external variables. The autoregressive moving average models based on wind direction and annual trends have been built using data obtained from Sotavento Galicia Plc. and autoregressive moving average models based on wind direction, wind shear and temperature have been built on data obtained from Centre for Wind Energy Technology, Chennai, India. While the parameters of the linear models are obtained using the Gauss–Newton algorithm, the non-linear autoregressive models are developed using three different data mining algorithms. The accuracy of the models has been measured using three performance metrics namely, the Mean Absolute Error, Root Mean Squared Error and Mean Absolute Percentage Error.

Inversed linear dichroism in F K-edge NEXAFS spectra of fluorinated planar aromatic molecules

DEFF Research Database (Denmark)

de Oteyza, D. G.; Sakko, A.; El-Sayed, A.

2012-01-01

The symmetry and energy distribution of unoccupied molecular orbitals is addressed in this work by means of NEXAFS and density functional theory calculations for planar, fluorinated organic semiconductors (perfluorinated copper phthalocyanines and perfluoropentacene). We demonstrate how molecular...

Efficient Non Linear Loudspeakers

DEFF Research Database (Denmark)

Petersen, Bo R.; Agerkvist, Finn T.

2006-01-01

Loudspeakers have traditionally been designed to be as linear as possible. However, as techniques for compensating non linearities are emerging, it becomes possible to use other design criteria. This paper present and examines a new idea for improving the efficiency of loudspeakers at high levels...... by changing the voice coil layout. This deliberate non-linear design has the benefit that a smaller amplifier can be used, which has the benefit of reducing system cost as well as reducing power consumption....

Non-linear optical materials

CERN Document Server

Saravanan, R

2018-01-01

Non-linear optical materials have widespread and promising applications, but the efforts to understand the local structure, electron density distribution and bonding is still lacking. The present work explores the structural details, the electron density distribution and the local bond length distribution of some non-linear optical materials. It also gives estimation of the optical band gap, the particle size, crystallite size, and the elemental composition from UV-Visible analysis, SEM, XRD and EDS of some non-linear optical materials respectively.

Introduction to generalized linear models

CERN Document Server

Dobson, Annette J

2008-01-01

Introduction Background Scope Notation Distributions Related to the Normal Distribution Quadratic Forms Estimation Model Fitting Introduction Examples Some Principles of Statistical Modeling Notation and Coding for Explanatory Variables Exponential Family and Generalized Linear Models Introduction Exponential Family of Distributions Properties of Distributions in the Exponential Family Generalized Linear Models Examples Estimation Introduction Example: Failure Times for Pressure Vessels Maximum Likelihood Estimation Poisson Regression Example Inference Introduction Sampling Distribution for Score Statistics Taylor Series Approximations Sampling Distribution for MLEs Log-Likelihood Ratio Statistic Sampling Distribution for the Deviance Hypothesis Testing Normal Linear Models Introduction Basic Results Multiple Linear Regression Analysis of Variance Analysis of Covariance General Linear Models Binary Variables and Logistic Regression Probability Distributions ...

Applicability of linear and non-linear potential flow models on a Wavestar float

DEFF Research Database (Denmark)

Bozonnet, Pauline; Dupin, Victor; Tona, Paolino

2017-01-01

as a model based on non-linear potential flow theory and weakscatterer hypothesis are successively considered. Simple tests, such as dip tests, decay tests and captive tests enable to highlight the improvements obtained with the introduction of nonlinearities. Float motion under wave actions and without...... control action, limited to small amplitude motion with a single float, is well predicted by the numerical models, including the linear one. Still, float velocity is better predicted by accounting for non-linear hydrostatic and Froude-Krylov forces.......Numerical models based on potential flow theory, including different types of nonlinearities are compared and validated against experimental data for the Wavestar wave energy converter technology. Exact resolution of the rotational motion, non-linear hydrostatic and Froude-Krylov forces as well...

A linear programming manual

Science.gov (United States)

Tuey, R. C.

1972-01-01

Computer solutions of linear programming problems are outlined. Information covers vector spaces, convex sets, and matrix algebra elements for solving simultaneous linear equations. Dual problems, reduced cost analysis, ranges, and error analysis are illustrated.

Application of linear logic to simulation

Science.gov (United States)

Clarke, Thomas L.

1998-08-01

Linear logic, since its introduction by Girard in 1987 has proven expressive and powerful. Linear logic has provided natural encodings of Turing machines, Petri nets and other computational models. Linear logic is also capable of naturally modeling resource dependent aspects of reasoning. The distinguishing characteristic of linear logic is that it accounts for resources; two instances of the same variable are considered differently from a single instance. Linear logic thus must obey a form of the linear superposition principle. A proportion can be reasoned with only once, unless a special operator is applied. Informally, linear logic distinguishes two kinds of conjunction, two kinds of disjunction, and also introduces a modal storage operator that explicitly indicates propositions that can be reused. This paper discuses the application of linear logic to simulation. A wide variety of logics have been developed; in addition to classical logic, there are fuzzy logics, affine logics, quantum logics, etc. All of these have found application in simulations of one sort or another. The special characteristics of linear logic and its benefits for simulation will be discussed. Of particular interest is a connection that can be made between linear logic and simulated dynamics by using the concept of Lie algebras and Lie groups. Lie groups provide the connection between the exponential modal storage operators of linear logic and the eigen functions of dynamic differential operators. Particularly suggestive are possible relations between complexity result for linear logic and non-computability results for dynamical systems.

Resent advance in electron linear accelerators

International Nuclear Information System (INIS)

Takeda, Seishi; Tsumori, Kunihiko; Takamuku, Setsuo; Okada, Toichi; Hayashi, Koichiro; Kawanishi, Masaharu

1986-01-01

In recently constructed electron linear accelerators, there has been remarkable advance both in acceleration of a high-current single bunch electron beam for radiation research and in generation of high accelerating gradient for high energy accelerators. The ISIR single bunch electron linear accelerator has been modified an injector to increase a high-current single bunch charge up to 67 nC, which is ten times greater than the single bunch charge expected in early stage of construction. The linear collider projects require a high accelerating gradient of the order of 100 MeV/m in the linear accelerators. High-current and high-gradient linear accelerators make it possible to obtain high-energy electron beam with small-scale linear accelerators. The advance in linear accelerators stimulates the applications of linear accelerators not only to fundamental research of science but also to industrial uses. (author)

EPMLR: sequence-based linear B-cell epitope prediction method using multiple linear regression.

Science.gov (United States)

Lian, Yao; Ge, Meng; Pan, Xian-Ming

2014-12-19

B-cell epitopes have been studied extensively due to their immunological applications, such as peptide-based vaccine development, antibody production, and disease diagnosis and therapy. Despite several decades of research, the accurate prediction of linear B-cell epitopes has remained a challenging task. In this work, based on the antigen's primary sequence information, a novel linear B-cell epitope prediction model was developed using the multiple linear regression (MLR). A 10-fold cross-validation test on a large non-redundant dataset was performed to evaluate the performance of our model. To alleviate the problem caused by the noise of negative dataset, 300 experiments utilizing 300 sub-datasets were performed. We achieved overall sensitivity of 81.8%, precision of 64.1% and area under the receiver operating characteristic curve (AUC) of 0.728. We have presented a reliable method for the identification of linear B cell epitope using antigen's primary sequence information. Moreover, a web server EPMLR has been developed for linear B-cell epitope prediction: http://www.bioinfo.tsinghua.edu.cn/epitope/EPMLR/ .

Linear mass reflectron

International Nuclear Information System (INIS)

Mamyrin, B.A.; Shmikk, D.V.

1979-01-01

A description and operating principle of a linear mass reflectron with V-form trajectory of ion motion -a new non-magnetic time-of-flight mass spectrometer with high resolution are presented. The ion-optical system of the device consists of an ion source with ionization by electron shock, of accelerating gaps, reflector gaps, a drift space and ion detector. Ions move in the linear mass refraction along the trajectories parallel to the axis of the analyzer chamber. The results of investigations into the experimental device are given. With an ion drift length of 0.6 m the device resolution is 1200 with respect to the peak width at half-height. Small-sized mass spectrometric transducers with high resolution and sensitivity may be designed on the base of the linear mass reflectron principle

Linearization of CIF through SOS

NARCIS (Netherlands)

Nadales Agut, D.E.; Reniers, M.A.; Luttik, B.; Valencia, F.

2011-01-01

Linearization is the procedure of rewriting a process term into a linear form, which consist only of basic operators of the process language. This procedure is interesting both from a theoretical and a practical point of view. In particular, a linearization algorithm is needed for the Compositional

Linear Logic on Petri Nets

DEFF Research Database (Denmark)

Engberg, Uffe Henrik; Winskel, Glynn

This article shows how individual Petri nets form models of Girard's intuitionistic linear logic. It explores questions of expressiveness and completeness of linear logic with respect to this interpretation. An aim is to use Petri nets to give an understanding of linear logic and give some apprai...

Linearity in Process Languages

DEFF Research Database (Denmark)

Nygaard, Mikkel; Winskel, Glynn

2002-01-01

The meaning and mathematical consequences of linearity (managing without a presumed ability to copy) are studied for a path-based model of processes which is also a model of affine-linear logic. This connection yields an affine-linear language for processes, automatically respecting open......-map bisimulation, in which a range of process operations can be expressed. An operational semantics is provided for the tensor fragment of the language. Different ways to make assemblies of processes lead to different choices of exponential, some of which respect bisimulation....

Linear and non-linear calculations of the hose instability in the ion-focused regime

International Nuclear Information System (INIS)

Buchanan, H.L.

1982-01-01

A simple model is adopted to study the hose instability of an intense relativistic electron beam in a partially neutralized, low density ion channel (ion focused regime). Equations of motion for the beam and the channel are derived and linearized to obtain an approximate dispersion relation. The non-linear equations of motion are then solved numerically and the results compared to linearized data

SIGMA1-2007, Doppler Broadening ENDF Format Linear-Linear. Interpolated Point Cross Section

International Nuclear Information System (INIS)

2007-01-01

1 - Description of problem or function: SIGMA-1 Doppler broadens evaluated Cross sections given in the linear-linear interpolation form of the ENDF/B Format to one final temperature. The data is Doppler broadened, thinned, and output in the ENDF/B Format. IAEA0854/15: This version include the updates up to January 30, 2007. Changes in ENDF/B-VII Format and procedures, as well as the evaluations themselves, make it impossible for versions of the ENDF/B pre-processing codes earlier than PREPRO 2007 (2007 Version) to accurately process current ENDF/B-VII evaluations. The present code can handle all existing ENDF/B-VI evaluations through release 8, which will be the last release of ENDF/B-VI. 2 - Modifications from previous versions: Sigma-1 VERS. 2007-1 (Jan. 2007): checked against all ENDF/B-VII; increased page size from 60,000 to 360,000 energy points 3 - Method of solution: The energy grid is selected to ensure that the broadened data is linear-linear interpolable. SIGMA-1 starts from the free-atom Doppler broadening equations and adds the assumptions of linear data within the table and constant data outside the range of the table. If the Original data is not at zero Kelvin, the data is broadened by the effective temperature difference to the final temperature. If the data is already at a temperature higher than the final temperature, Doppler broadening is not performed. 4 - Restrictions on the complexity of the problem: The input to SIGMA-1 must be data which vary linearly in energy and cross section between tabulated points. The LINEAR program provides such data. LINEAR uses only the ENDF/B BCD Format tape and copies all sections except File 3 as read. Since File 3 data are in identical Format for ENDF/B Versions I through VI, the program can be used with all these versions. - The present version Doppler broadens only to one final temperature

The art of linear electronics

CERN Document Server

Hood, John Linsley

2013-01-01

The Art of Linear Electronics presents the principal aspects of linear electronics and techniques in linear electronic circuit design. The book provides a wide range of information on the elucidation of the methods and techniques in the design of linear electronic circuits. The text discusses such topics as electronic component symbols and circuit drawing; passive and active semiconductor components; DC and low frequency amplifiers; and the basic effects of feedback. Subjects on frequency response modifying circuits and filters; audio amplifiers; low frequency oscillators and waveform generato

Validity of purchasing power parity for selected Latin American countries: Linear and non-linear unit root tests

Directory of Open Access Journals (Sweden)

Claudio Roberto Fóffano Vasconcelos

2016-01-01

Full Text Available The aim of this study is to examine empirically the validity of PPP in the context of unit root tests based on linear and non-linear models of the real effective exchange rate of Argentina, Brazil, Chile, Colombia, Mexico, Peru and Venezuela. For this purpose, we apply the Harvey et al. (2008 linearity test and the non-linear unit root test (Kruse, 2011. The results show that the series with linear characteristics are Argentina, Brazil, Chile, Colombia and Peru and those with non-linear characteristics are Mexico and Venezuela. The linear unit root tests indicate that the real effective exchange rate is stationary for Chile and Peru, and the non-linear unit root tests evidence that Mexico is stationary. In the period analyzed, the results show support for the validity of PPP in only three of the seven countries.

Seismic analysis of equipment system with non-linearities such as gap and friction using equivalent linearization method

International Nuclear Information System (INIS)

Murakami, H.; Hirai, T.; Nakata, M.; Kobori, T.; Mizukoshi, K.; Takenaka, Y.; Miyagawa, N.

1989-01-01

Many of the equipment systems of nuclear power plants contain a number of non-linearities, such as gap and friction, due to their mechanical functions. It is desirable to take such non-linearities into account appropriately for the evaluation of the aseismic soundness. However, in usual design works, linear analysis method with rough assumptions is applied from engineering point of view. An equivalent linearization method is considered to be one of the effective analytical techniques to evaluate non-linear responses, provided that errors to a certain extent are tolerated, because it has greater simplicity in analysis and economization in computing time than non-linear analysis. The objective of this paper is to investigate the applicability of the equivalent linearization method to evaluate the maximum earthquake response of equipment systems such as the CANDU Fuelling Machine which has multiple non- linearities

Useful tools for non-linear systems: Several non-linear integral inequalities

Czech Academy of Sciences Publication Activity Database

Agahi, H.; Mohammadpour, A.; Mesiar, Radko; Vaezpour, M. S.

2013-01-01

Roč. 49, č. 1 (2013), s. 73-80 ISSN 0950-7051 R&D Projects: GA ČR GAP402/11/0378 Institutional support: RVO:67985556 Keywords : Monotone measure * Comonotone functions * Integral inequalities * Universal integral Subject RIV: BA - General Mathematics Impact factor: 3.058, year: 2013 http://library.utia.cas.cz/separaty/2013/E/mesiar-useful tools for non-linear systems several non-linear integral inequalities.pdf

Linear morphoea follows Blaschko's lines.

Science.gov (United States)

Weibel, L; Harper, J I

2008-07-01

The aetiology of morphoea (or localized scleroderma) remains unknown. It has previously been suggested that lesions of linear morphoea may follow Blaschko's lines and thus reflect an embryological development. However, the distribution of linear morphoea has never been accurately evaluated. We aimed to identify common patterns of clinical presentation in children with linear morphoea and to establish whether linear morphoea follows the lines of Blaschko. A retrospective chart review of 65 children with linear morphoea was performed. According to clinical photographs the skin lesions of these patients were plotted on to standardized head and body charts. With the aid of Adobe Illustrator a final figure was produced including an overlay of all individual lesions which was used for comparison with the published lines of Blaschko. Thirty-four (53%) patients had the en coup de sabre subtype, 27 (41%) presented with linear morphoea on the trunk and/or limbs and four (6%) children had a combination of the two. In 55 (85%) children the skin lesions were confined to one side of the body, showing no preference for either left or right side. On comparing the overlays of all body and head lesions with the original lines of Blaschko there was an excellent correlation. Our data indicate that linear morphoea follows the lines of Blaschko. We hypothesize that in patients with linear morphoea susceptible cells are present in a mosaic state and that exposure to some trigger factor may result in the development of this condition.

Elements of linear space

CERN Document Server

Amir-Moez, A R; Sneddon, I N

1962-01-01

Elements of Linear Space is a detailed treatment of the elements of linear spaces, including real spaces with no more than three dimensions and complex n-dimensional spaces. The geometry of conic sections and quadric surfaces is considered, along with algebraic structures, especially vector spaces and transformations. Problems drawn from various branches of geometry are given.Comprised of 12 chapters, this volume begins with an introduction to real Euclidean space, followed by a discussion on linear transformations and matrices. The addition and multiplication of transformations and matrices a

Matrices and linear algebra

CERN Document Server

Schneider, Hans

1989-01-01

Linear algebra is one of the central disciplines in mathematics. A student of pure mathematics must know linear algebra if he is to continue with modern algebra or functional analysis. Much of the mathematics now taught to engineers and physicists requires it.This well-known and highly regarded text makes the subject accessible to undergraduates with little mathematical experience. Written mainly for students in physics, engineering, economics, and other fields outside mathematics, the book gives the theory of matrices and applications to systems of linear equations, as well as many related t

An efficient formulation for linear and geometric non-linear membrane elements

Directory of Open Access Journals (Sweden)

Mohammad Rezaiee-Pajand

Full Text Available Utilizing the straingradient notation process and the free formulation, an efficient way of constructing membrane elements will be proposed. This strategy can be utilized for linear and geometric non-linear problems. In the suggested formulation, the optimization constraints of insensitivity to distortion, rotational invariance and not having parasitic shear error are employed. In addition, the equilibrium equations will be established based on some constraints among the strain states. The authors' technique can easily separate the rigid body motions, and those belong to deformational motions. In this article, a novel triangular element, named SST10, is formulated. This element will be used in several plane problems having irregular mesh and complicated geometry with linear and geometrically nonlinear behavior. The numerical outcomes clearly demonstrate the efficiency of the new formulation.

Elementary linear programming with applications

CERN Document Server

Kolman, Bernard

1995-01-01

Linear programming finds the least expensive way to meet given needs with available resources. Its results are used in every area of engineering and commerce: agriculture, oil refining, banking, and air transport. Authors Kolman and Beck present the basic notions of linear programming and illustrate how they are used to solve important common problems. The software on the included disk leads students step-by-step through the calculations. The Second Edition is completely revised and provides additional review material on linear algebra as well as complete coverage of elementary linear program

Linear fixed-field multipass arcs for recirculating linear accelerators

Directory of Open Access Journals (Sweden)

V. S. Morozov

2012-06-01

Full Text Available Recirculating linear accelerators (RLA’s provide a compact and efficient way of accelerating particle beams to medium and high energies by reusing the same linac for multiple passes. In the conventional scheme, after each pass, the different energy beams coming out of the linac are separated and directed into appropriate arcs for recirculation, with each pass requiring a separate fixed-energy arc. In this paper we present a concept of an RLA return arc based on linear combined-function magnets, in which two and potentially more consecutive passes with very different energies are transported through the same string of magnets. By adjusting the dipole and quadrupole components of the constituting linear combined-function magnets, the arc is designed to be achromatic and to have zero initial and final reference orbit offsets for all transported beam energies. We demonstrate the concept by developing a design for a droplet-shaped return arc for a dogbone RLA capable of transporting two beam passes with momenta different by a factor of 2. We present the results of tracking simulations of the two passes and lay out the path to end-to-end design and simulation of a complete dogbone RLA.

Linear colliders - prospects 1985

International Nuclear Information System (INIS)

Rees, J.

1985-06-01

We discuss the scaling laws of linear colliders and their consequences for accelerator design. We then report on the SLAC Linear Collider project and comment on experience gained on that project and its application to future colliders. 9 refs., 2 figs

Acoustic emission linear pulse holography

International Nuclear Information System (INIS)

Collins, H.D.; Busse, L.J.; Lemon, D.K.

1983-01-01

This paper describes the emission linear pulse holography which produces a chronological linear holographic image of a flaw by utilizing the acoustic energy emitted during crack growth. A thirty two point sampling array is used to construct phase-only linear holograms of simulated acoustic emission sources on large metal plates. The concept behind the AE linear pulse holography is illustrated, and a block diagram of a data acquisition system to implement the concept is given. Array element spacing, synthetic frequency criteria, and lateral depth resolution are specified. A reference timing transducer positioned between the array and the inspection zone and which inititates the time-of-flight measurements is described. The results graphically illustrate the technique using a one-dimensional FFT computer algorithm (ie. linear backward wave) for an AE image reconstruction

Linear system theory

Science.gov (United States)

Callier, Frank M.; Desoer, Charles A.

1991-01-01

The aim of this book is to provide a systematic and rigorous access to the main topics of linear state-space system theory in both the continuous-time case and the discrete-time case; and the I/O description of linear systems. The main thrusts of the work are the analysis of system descriptions and derivations of their properties, LQ-optimal control, state feedback and state estimation, and MIMO unity-feedback systems.

Is the local linearity of space-time inherited from the linearity of probabilities?

Science.gov (United States)

Müller, Markus P.; Carrozza, Sylvain; Höhn, Philipp A.

2017-02-01

The appearance of linear spaces, describing physical quantities by vectors and tensors, is ubiquitous in all of physics, from classical mechanics to the modern notion of local Lorentz invariance. However, as natural as this seems to the physicist, most computer scientists would argue that something like a ‘local linear tangent space’ is not very typical and in fact a quite surprising property of any conceivable world or algorithm. In this paper, we take the perspective of the computer scientist seriously, and ask whether there could be any inherently information-theoretic reason to expect this notion of linearity to appear in physics. We give a series of simple arguments, spanning quantum information theory, group representation theory, and renormalization in quantum gravity, that supports a surprising thesis: namely, that the local linearity of space-time might ultimately be a consequence of the linearity of probabilities. While our arguments involve a fair amount of speculation, they have the virtue of being independent of any detailed assumptions on quantum gravity, and they are in harmony with several independent recent ideas on emergent space-time in high-energy physics.

Is the local linearity of space-time inherited from the linearity of probabilities?

International Nuclear Information System (INIS)

Müller, Markus P; Carrozza, Sylvain; Höhn, Philipp A

2017-01-01

The appearance of linear spaces, describing physical quantities by vectors and tensors, is ubiquitous in all of physics, from classical mechanics to the modern notion of local Lorentz invariance. However, as natural as this seems to the physicist, most computer scientists would argue that something like a ‘local linear tangent space’ is not very typical and in fact a quite surprising property of any conceivable world or algorithm. In this paper, we take the perspective of the computer scientist seriously, and ask whether there could be any inherently information-theoretic reason to expect this notion of linearity to appear in physics. We give a series of simple arguments, spanning quantum information theory, group representation theory, and renormalization in quantum gravity, that supports a surprising thesis: namely, that the local linearity of space-time might ultimately be a consequence of the linearity of probabilities. While our arguments involve a fair amount of speculation, they have the virtue of being independent of any detailed assumptions on quantum gravity, and they are in harmony with several independent recent ideas on emergent space-time in high-energy physics. (paper)

Extending the linear model with R generalized linear, mixed effects and nonparametric regression models

CERN Document Server

Faraway, Julian J

2005-01-01

Linear models are central to the practice of statistics and form the foundation of a vast range of statistical methodologies. Julian J. Faraway''s critically acclaimed Linear Models with R examined regression and analysis of variance, demonstrated the different methods available, and showed in which situations each one applies. Following in those footsteps, Extending the Linear Model with R surveys the techniques that grow from the regression model, presenting three extensions to that framework: generalized linear models (GLMs), mixed effect models, and nonparametric regression models. The author''s treatment is thoroughly modern and covers topics that include GLM diagnostics, generalized linear mixed models, trees, and even the use of neural networks in statistics. To demonstrate the interplay of theory and practice, throughout the book the author weaves the use of the R software environment to analyze the data of real examples, providing all of the R commands necessary to reproduce the analyses. All of the ...

Non-Linear Rheological Properties and Neutron Scattering Investigation on Dilute Ring-Linear Blends

DEFF Research Database (Denmark)

Pyckhout-Hintzen, W.; Bras, A.R.; Wischnewski, A.

in a filament stretching rheometer, followed by quenching, strong anisotropic scattering patterns were obtained which were described by affinely deformed rings which function as giant, polymeric chemical crosslinks or sliplinks and more or less isotropic topological contributions from the entangling...... with interpenetrating linear chains. At the same time the non-linear rheological and mechanical data fit to a non-affine slip-tube model as for moderately crosslinked networks and to interchain pressure models or a modified non-linear Doi-Edwards description for the observed strain hardening during the extensional...

An online re-linearization scheme suited for Model Predictive and Linear Quadratic Control

DEFF Research Database (Denmark)

Henriksen, Lars Christian; Poulsen, Niels Kjølstad

This technical note documents the equations for primal-dual interior-point quadratic programming problem solver used for MPC. The algorithm exploits the special structure of the MPC problem and is able to reduce the computational burden such that the computational burden scales with prediction...... horizon length in a linear way rather than cubic, which would be the case if the structure was not exploited. It is also shown how models used for design of model-based controllers, e.g. linear quadratic and model predictive, can be linearized both at equilibrium and non-equilibrium points, making...

From linear to generalized linear mixed models: A case study in repeated measures

Science.gov (United States)

Compared to traditional linear mixed models, generalized linear mixed models (GLMMs) can offer better correspondence between response variables and explanatory models, yielding more efficient estimates and tests in the analysis of data from designed experiments. Using proportion data from a designed...

Linear Accelerators

International Nuclear Information System (INIS)

Vretenar, M

2014-01-01

The main features of radio-frequency linear accelerators are introduced, reviewing the different types of accelerating structures and presenting the main characteristics aspects of linac beam dynamics

Program LINEAR (version 79-1): linearize data in the evaluated nuclear data file/version B (ENDF/B) format

International Nuclear Information System (INIS)

Cullen, D.E.

1979-01-01

Program LINEAR converts evaluated cross sections in the ENDF/B format into a tabular form that is subject to linear-linear interpolation in energy and cross section. The code also thins tables of cross sections already in that form (i.e., removes points not needed for linear interpolability). The main advantage of the code is that it allows subsequent codes to consider only linear-linear data. A listing of the source deck is available on request

Effect of Linear and Non-linear Resistance Exercise on Anaerobic Performance among Young Women

OpenAIRE

Homa Esmaeili; Ali Reza Amani; Taher Afsharnezhad

2015-01-01

The main goals of strength training are improving muscle strength, power and muscle endurance. The objective of the current study is to compare two popular linear and nonlinear resistance exercises interventions on the anaerobic power.  Previous research has shown differences intervention by the linear and non-linear resistance exercise in performance and strength in male athletes. By the way there are not enough data regarding female subjects. Eighteen young women subjects participated in th...

ALPS: A Linear Program Solver

Science.gov (United States)

Ferencz, Donald C.; Viterna, Larry A.

1991-01-01

ALPS is a computer program which can be used to solve general linear program (optimization) problems. ALPS was designed for those who have minimal linear programming (LP) knowledge and features a menu-driven scheme to guide the user through the process of creating and solving LP formulations. Once created, the problems can be edited and stored in standard DOS ASCII files to provide portability to various word processors or even other linear programming packages. Unlike many math-oriented LP solvers, ALPS contains an LP parser that reads through the LP formulation and reports several types of errors to the user. ALPS provides a large amount of solution data which is often useful in problem solving. In addition to pure linear programs, ALPS can solve for integer, mixed integer, and binary type problems. Pure linear programs are solved with the revised simplex method. Integer or mixed integer programs are solved initially with the revised simplex, and the completed using the branch-and-bound technique. Binary programs are solved with the method of implicit enumeration. This manual describes how to use ALPS to create, edit, and solve linear programming problems. Instructions for installing ALPS on a PC compatible computer are included in the appendices along with a general introduction to linear programming. A programmers guide is also included for assistance in modifying and maintaining the program.

Linear System of Equations, Matrix Inversion, and Linear Programming Using MS Excel

Science.gov (United States)

El-Gebeily, M.; Yushau, B.

2008-01-01

In this note, we demonstrate with illustrations two different ways that MS Excel can be used to solve Linear Systems of Equation, Linear Programming Problems, and Matrix Inversion Problems. The advantage of using MS Excel is its availability and transparency (the user is responsible for most of the details of how a problem is solved). Further, we…

A Design of Mechanical Frequency Converter Linear and Non-linear Spring Combination for Energy Harvesting

International Nuclear Information System (INIS)

Yamamoto, K; Fujita, T; Kanda, K; Maenaka, K; Badel, A; Formosa, F

2014-01-01

In this study, the improvement of energy harvesting from wideband vibration with random change by using a combination of linear and nonlinear spring system is investigated. The system consists of curved beam spring for non-linear buckling, which supports the linear mass-spring resonator. Applying shock acceleration generates a snap through action to the buckling spring. From the FEM analysis, we showed that the snap through acceleration from the buckling action has no relationship with the applied shock amplitude and duration. We use this uniform acceleration as an impulse shock source for the linear resonator. It is easy to obtain the maximum shock response from the uniform snap through acceleration by using a shock response spectrum (SRS) analysis method. At first we investigated the relationship between the snap-through behaviour and an initial curved deflection. Then a time response result for non-linear springs with snap through and minimum force that makes a buckling behaviour were obtained by FEM analysis. By obtaining the optimum SRS frequency for linear resonator, we decided its resonant frequency with the MATLAB simulator

Linear Malignant Melanoma In Situ: Reports and Review of Cutaneous Malignancies Presenting as Linear Skin Cancer.

Science.gov (United States)

Cohen, Philip R

2017-09-18

Melanomas usually present as oval lesions in which the borders may be irregular. Other morphological features of melanoma include clinical asymmetry, variable color, diameter greater than 6 mm and evolving lesions. Two males whose melanoma in situ presented as linear skin lesions are described and cutaneous malignancies that may appear linear in morphology are summarized in this report. A medical literature search engine, PubMed, was used to search the following terms: cancer, cutaneous, in situ, linear, malignant, malignant melanoma, melanoma in situ, neoplasm, and skin. The 25 papers that were generated by the search and their references, were reviewed; 10 papers were selected for inclusion. The cancer of the skin typically presents as round lesions. However, basal cell carcinoma and squamous cell carcinoma may arise from primary skin conditions or benign skin neoplasms such as linear epidermal nevus and linear porokeratosis. In addition, linear tumors such as basal cell carcinoma can occur. The development of linear cutaneous neoplasms may occur secondary to skin tension line or embryonal growth patterns (as reflected by the lines of Langer and lines of Blaschko) or exogenous factors such as prior radiation therapy. Cutaneous neoplasms and specifically melanoma in situ can be added to the list of linear skin lesions.

Principles of linear algebra with Mathematica

CERN Document Server

Shiskowski, Kenneth M

2013-01-01

A hands-on introduction to the theoretical and computational aspects of linear algebra using Mathematica® Many topics in linear algebra are simple, yet computationally intensive, and computer algebra systems such as Mathematica® are essential not only for learning to apply the concepts to computationally challenging problems, but also for visualizing many of the geometric aspects within this field of study. Principles of Linear Algebra with Mathematica uniquely bridges the gap between beginning linear algebra and computational linear algebra that is often encountered in applied settings,

A METHOD FOR SOLVING LINEAR PROGRAMMING PROBLEMS WITH FUZZY PARAMETERS BASED ON MULTIOBJECTIVE LINEAR PROGRAMMING TECHNIQUE

OpenAIRE

M. ZANGIABADI; H. R. MALEKI

2007-01-01

In the real-world optimization problems, coefficients of the objective function are not known precisely and can be interpreted as fuzzy numbers. In this paper we define the concepts of optimality for linear programming problems with fuzzy parameters based on those for multiobjective linear programming problems. Then by using the concept of comparison of fuzzy numbers, we transform a linear programming problem with fuzzy parameters to a multiobjective linear programming problem. To this end, w...

Modelling and Predicting Backstroke Start Performance Using Non-Linear and Linear Models.

Science.gov (United States)

de Jesus, Karla; Ayala, Helon V H; de Jesus, Kelly; Coelho, Leandro Dos S; Medeiros, Alexandre I A; Abraldes, José A; Vaz, Mário A P; Fernandes, Ricardo J; Vilas-Boas, João Paulo

2018-03-01

Our aim was to compare non-linear and linear mathematical model responses for backstroke start performance prediction. Ten swimmers randomly completed eight 15 m backstroke starts with feet over the wedge, four with hands on the highest horizontal and four on the vertical handgrip. Swimmers were videotaped using a dual media camera set-up, with the starts being performed over an instrumented block with four force plates. Artificial neural networks were applied to predict 5 m start time using kinematic and kinetic variables and to determine the accuracy of the mean absolute percentage error. Artificial neural networks predicted start time more robustly than the linear model with respect to changing training to the validation dataset for the vertical handgrip (3.95 ± 1.67 vs. 5.92 ± 3.27%). Artificial neural networks obtained a smaller mean absolute percentage error than the linear model in the horizontal (0.43 ± 0.19 vs. 0.98 ± 0.19%) and vertical handgrip (0.45 ± 0.19 vs. 1.38 ± 0.30%) using all input data. The best artificial neural network validation revealed a smaller mean absolute error than the linear model for the horizontal (0.007 vs. 0.04 s) and vertical handgrip (0.01 vs. 0.03 s). Artificial neural networks should be used for backstroke 5 m start time prediction due to the quite small differences among the elite level performances.

Investigation of a Spin Transition in a LaCoO3 Single Crystal by the Method of X-Ray Magnetic Circular Dichroism at the Cobalt K- and L 2,3-Edges

Science.gov (United States)

Sikolenko, V. V.; Troyanchuk, I. O.; Karpinsky, D. V.; Rogalev, A.; Wilhelm, F.; Rosenberg, R.; Prabhakaran, D.; Efimova, E. A.; Efimov, V. V.; Tiutiunnikov, S. I.; Bobrikov, I. A.

2018-02-01

Spin transitions of cobalt ions in LaCoO3 single crystals have been studied by the method of X-ray magnetic circular dichroism (XMCD) at the K- and L 2,3-edges of Co3+ ions. The orbital momentum of cobalt ions obtained for the K-edge at the 3 d level in the region of the spin transition in the temperature range from 25 to 120 K increases by a factor of approximately 1.6, whereas the slope of the magnetization curve value in the same temperature range and magnetic field increases by a factor of more than 10. XMCD experiments at the cobalt L 2,3-edges demonstrate gradual growth of the ratio of the orbital momentum to the spin one L/ S from 0.48 to 0.53 in the temperature range from 60 K to 120 K.

Electronic states of myricetin

DEFF Research Database (Denmark)

Vojta, Danijela; Karlsen, Eva; Spanget-Larsen, Jens

2017-01-01

Myricetin (3,3',4',5,5',7'-hexahydroxyflavone) was investigated by linear dichroism spectroscopy on molecular samples partially aligned in stretched poly(vinyl alcohol) (PVA). At least five electronic transitions in the range 40000 – 20000 cm–1 were characterized with respect to their wavenumbers......, relative intensities, and transition moment directions. The observed bands were assigned to electronic transitions predicted with TD-B3LYP/6-31+G(d,p)....

Mapping the Local Organization of Cell Membranes Using Excitation-Polarization-Resolved Confocal Fluorescence Microscopy

OpenAIRE

Kress, Alla; Wang, Xiao; Ranchon, Hubert; Savatier, Julien; Rigneault, Hervé; Ferrand, Patrick; Brasselet, Sophie

2013-01-01

International audience; Fluorescence anisotropy and linear dichroism imaging have been widely used for imaging biomolecular orientational distributions in protein aggregates, fibrillar structures of cells, and cell membranes. However, these techniques do not give access to complete orientational order information in a whole image, because their use is limited to parts of the sample where the average orientation of molecules is known a priori. Fluorescence anisotropy is also highly sensitive t...

Experimental Demonstration of the Microscopic Origin of Circular Dichroism in Two dimensional Metamaterials

Science.gov (United States)

2016-06-22

White dashed lines in b,c outline the geometry of the structure. BS, beam splitter ; Det, pseudoeheterodyne detection; P, linear polarizer; PM...planar-chiral metasurface, along with its chiral enantiomer, was designed to maximize the CDA in mid-infrared wavelength range21. The CDA gives rise to...illumination. Results Design and theoretical analysis of the metasurface. The specific plasmonic metasurface shown in Fig. 1a consists of a square array

Research on linear driving of wave maker; Zoha sochi no linear drive ka kenkyu

Energy Technology Data Exchange (ETDEWEB)

Yamamoto, I; Taniguchi, S; Nohara, T [Mitsubishi Heavy Industries, Ltd., Tokyo (Japan)

1997-10-01

The water tank test of marine structures or submarine structures uses a wave maker to generate waves. A typical flap wave maker uses the wave making flap penetrating a water surface whose bottom is fixed on a tank bottom through a hinge, and the top is connected with a rod driven by rotating servomotor for reciprocating motion of the flap. However, this driving gear using a rotating servomotor and a bowl- screw has some defects such as noise caused by bowl rotation, backlash due to wear and limited driving speed. A linear motor with less friction mechanisms was thus applied to the driving gear. The performance test result of the prototype driving gear using a linear motor showed the possibility of the linear driven wave maker. The linear driven wave maker could also achieve low noise and simple mechanism. The sufficient durability and applicability of the linear driven wave maker mechanism were confirmed through strength calculation necessary for improving the prototype wave maker. 1 ref., 5 figs., 2 tabs.

Linear and non-linear Modified Gravity forecasts with future surveys

Science.gov (United States)

Casas, Santiago; Kunz, Martin; Martinelli, Matteo; Pettorino, Valeria

2017-12-01

Modified Gravity theories generally affect the Poisson equation and the gravitational slip in an observable way, that can be parameterized by two generic functions (η and μ) of time and space. We bin their time dependence in redshift and present forecasts on each bin for future surveys like Euclid. We consider both Galaxy Clustering and Weak Lensing surveys, showing the impact of the non-linear regime, with two different semi-analytical approximations. In addition to these future observables, we use a prior covariance matrix derived from the Planck observations of the Cosmic Microwave Background. In this work we neglect the information from the cross correlation of these observables, and treat them as independent. Our results show that η and μ in different redshift bins are significantly correlated, but including non-linear scales reduces or even eliminates the correlation, breaking the degeneracy between Modified Gravity parameters and the overall amplitude of the matter power spectrum. We further apply a Zero-phase Component Analysis and identify which combinations of the Modified Gravity parameter amplitudes, in different redshift bins, are best constrained by future surveys. We extend the analysis to two particular parameterizations of μ and η and consider, in addition to Euclid, also SKA1, SKA2, DESI: we find in this case that future surveys will be able to constrain the current values of η and μ at the 2-5% level when using only linear scales (wavevector k < 0 . 15 h/Mpc), depending on the specific time parameterization; sensitivity improves to about 1% when non-linearities are included.

Scalar-tensor linear inflation

Energy Technology Data Exchange (ETDEWEB)

Artymowski, Michał [Institute of Physics, Jagiellonian University, Łojasiewicza 11, 30-348 Kraków (Poland); Racioppi, Antonio, E-mail: Michal.Artymowski@uj.edu.pl, E-mail: Antonio.Racioppi@kbfi.ee [National Institute of Chemical Physics and Biophysics, Rävala 10, 10143 Tallinn (Estonia)

2017-04-01

We investigate two approaches to non-minimally coupled gravity theories which present linear inflation as attractor solution: a) the scalar-tensor theory approach, where we look for a scalar-tensor theory that would restore results of linear inflation in the strong coupling limit for a non-minimal coupling to gravity of the form of f (φ) R /2; b) the particle physics approach, where we motivate the form of the Jordan frame potential by loop corrections to the inflaton field. In both cases the Jordan frame potentials are modifications of the induced gravity inflationary scenario, but instead of the Starobinsky attractor they lead to linear inflation in the strong coupling limit.

Application of Hierarchical Linear Models/Linear Mixed-Effects Models in School Effectiveness Research

Science.gov (United States)

Ker, H. W.

2014-01-01

Multilevel data are very common in educational research. Hierarchical linear models/linear mixed-effects models (HLMs/LMEs) are often utilized to analyze multilevel data nowadays. This paper discusses the problems of utilizing ordinary regressions for modeling multilevel educational data, compare the data analytic results from three regression…

Applied linear algebra

CERN Document Server

Olver, Peter J

2018-01-01

This textbook develops the essential tools of linear algebra, with the goal of imparting technique alongside contextual understanding. Applications go hand-in-hand with theory, each reinforcing and explaining the other. This approach encourages students to develop not only the technical proficiency needed to go on to further study, but an appreciation for when, why, and how the tools of linear algebra can be used across modern applied mathematics. Providing an extensive treatment of essential topics such as Gaussian elimination, inner products and norms, and eigenvalues and singular values, this text can be used for an in-depth first course, or an application-driven second course in linear algebra. In this second edition, applications have been updated and expanded to include numerical methods, dynamical systems, data analysis, and signal processing, while the pedagogical flow of the core material has been improved. Throughout, the text emphasizes the conceptual connections between each application and the un...

Linear algebraic groups

CERN Document Server

Springer, T A

1998-01-01

"[The first] ten chapters...are an efficient, accessible, and self-contained introduction to affine algebraic groups over an algebraically closed field. The author includes exercises and the book is certainly usable by graduate students as a text or for self-study...the author [has a] student-friendly style… [The following] seven chapters... would also be a good introduction to rationality issues for algebraic groups. A number of results from the literature…appear for the first time in a text." –Mathematical Reviews (Review of the Second Edition) "This book is a completely new version of the first edition. The aim of the old book was to present the theory of linear algebraic groups over an algebraically closed field. Reading that book, many people entered the research field of linear algebraic groups. The present book has a wider scope. Its aim is to treat the theory of linear algebraic groups over arbitrary fields. Again, the author keeps the treatment of prerequisites self-contained. The material of t...

Linear algebra

CERN Document Server

Berberian, Sterling K

2014-01-01

Introductory treatment covers basic theory of vector spaces and linear maps - dimension, determinants, eigenvalues, and eigenvectors - plus more advanced topics such as the study of canonical forms for matrices. 1992 edition.

Para-mixed linear spaces

Directory of Open Access Journals (Sweden)

Crasmareanu Mircea

2017-12-01

Full Text Available We consider the paracomplex version of the notion of mixed linear spaces introduced by M. Jurchescu in [4] by replacing the complex unit i with the paracomplex unit j, j2 = 1. The linear algebra of these spaces is studied with a special view towards their morphisms.

Biomolecular and structural analyses of cauliflower-like DNAs by ultraviolet, circular dichroism, and fluorescence spectroscopies in comparison with natural DNA.

Science.gov (United States)

Gill, Pooria; Ranjbar, Bijan; Saber, Reza; Khajeh, Khosro; Mohammadian, Mehdi

2011-07-01

Cauliflower-like DNAs are stem-loop DNAs that are fabricated periodically in inverted repetitions from deoxyribonucleic acid phosphates (dNTPs) by loop-mediated isothermal amplification (LAMP). Cauliflower-like DNAs have ladder-shape behaviors on gel electrophoresis, and increasing the time of LAMP leads to multiplying the repetitions, stem-loops, and electrophoretic bands. Cauliflower-like DNAs were fabricated via LAMP using two loop primers, two bumper primers, dNTPs, a λ-phage DNA template, and a Bst DNA polymerase in 75- and 90-min periods. These times led to manufacturing two types of cauliflower-like DNAs with different contents of inverted repetitions and stem-loops, which were clearly indicated by two comparable electrophoresis patterns in agarose gel. LAMP-fabricated DNAs and natural dsB-DNA (salmon genomic DNA) were dialyzed in Gomori phosphate buffer (10 mM, pH 7.4) to be isolated from salts, nucleotides, and primers. Dialyzed DNAs were studied using UV spectroscopy, circular dichroism spectropolarimetry, and fluorescence spectrophotometry. Structural analyses indicated reduction of the molecular ellipticity and extinction coefficients in comparison with B-DNA. Also, cauliflower-like DNAs demonstrated less intrinsic and more extrinsic fluorescence in comparison with natural DNA. The overwinding and lengthening of the cauliflower-like configurations of LAMP DNAs led to changes in physical parameters of this type of DNA in comparison with natural DNA. The results obtained introduced new biomolecular characteristics of DNA macromolecules fabricated within a LAMP process and show the effects of more inverted repeats and stem-loops, which are manufactured by lengthening the process.

Linear programming

CERN Document Server

Solow, Daniel

2014-01-01

This text covers the basic theory and computation for a first course in linear programming, including substantial material on mathematical proof techniques and sophisticated computation methods. Includes Appendix on using Excel. 1984 edition.

A comparison between linear and non-linear analysis of flexible pavements

Energy Technology Data Exchange (ETDEWEB)

Soleymani, H.R.; Berthelot, C.F.; Bergan, A.T. [Saskatchewan Univ., Saskatoon, SK (Canada). Dept. of Mechanical Engineering

1995-12-31

Computer pavement analysis programs, which are based on mathematical simulation models, were compared. The programs included in the study were: ELSYM5, an Elastic Linear (EL) pavement analysis program, MICH-PAVE, a Finite Element Non-Linear (FENL) and Finite Element Linear (FEL) pavement analysis program. To perform the analysis different tire pressures, pavement material properties and asphalt layer thicknesses were selected. Evaluation criteria used in the analysis were tensile strain in bottom of the asphalt layer, vertical compressive strain at the top of the subgrade and surface displacement. Results showed that FENL methods predicted more strain and surface deflection than the FEL and EL analysis methods. Analyzing pavements with FEL does not offer many advantages over the EL method. Differences in predicted strains between the three methods of analysis in some cases was found to be close to 100% It was suggested that these programs require more calibration and validation both theoretically and empirically to accurately correlate with field observations. 19 refs., 4 tabs., 9 figs.

Effects of collisions on linear and non-linear spectroscopic line shapes

International Nuclear Information System (INIS)

Berman, P.R.

1978-01-01

A fundamental physical problem is the determination of atom-atom, atom-molecule and molecule-molecule differential and total scattering cross sections. In this work, a technique for studying atomic and molecular collisions using spectroscopic line shape analysis is discussed. Collisions occurring within an atomic or molecular sample influence the sample's absorptive or emissive properties. Consequently the line shapes associated with the linear or non-linear absorption of external fields by an atomic system reflect the collisional processes occurring in the gas. Explicit line shape expressions are derived characterizing linear or saturated absorption by two-or three-level 'active' atoms which are undergoing collisions with perturber atoms. The line shapes may be broadened, shifted, narrowed, or distorted as a result of collisions which may be 'phase-interrupting' or 'velocity-changing' in nature. Systematic line shape studies can be used to obtain information on both the differential and total active atom-perturber scattering cross sections. (Auth.)

Linear motor coil assembly and linear motor

NARCIS (Netherlands)

2009-01-01

An ironless linear motor (5) comprising a magnet track (53) and a coil assembly (50) operating in cooperation with said magnet track (53) and having a plurality of concentrated multi-turn coils (31 a-f, 41 a-d, 51 a-k), wherein the end windings (31E) of the coils (31 a-f, 41 a-e) are substantially

Linear Models

CERN Document Server

Searle, Shayle R

2012-01-01

This 1971 classic on linear models is once again available--as a Wiley Classics Library Edition. It features material that can be understood by any statistician who understands matrix algebra and basic statistical methods.

Topological characterizations of S-Linearity

Directory of Open Access Journals (Sweden)

Carfi', David

2007-10-01

Full Text Available We give several characterizations of basic concepts of S-linear algebra in terms of weak duality on topological vector spaces. On the way, some classic results of Functional Analysis are reinterpreted in terms of S-linear algebra, by an application-oriented fashion. The results are required in the S-linear algebra formulation of infinite dimensional Decision Theory and in the study of abstract evolution equations in economical and physical Theories.

Comparison of Linear and Non-linear Regression Analysis to Determine Pulmonary Pressure in Hyperthyroidism.

Science.gov (United States)

Scarneciu, Camelia C; Sangeorzan, Livia; Rus, Horatiu; Scarneciu, Vlad D; Varciu, Mihai S; Andreescu, Oana; Scarneciu, Ioan

2017-01-01

This study aimed at assessing the incidence of pulmonary hypertension (PH) at newly diagnosed hyperthyroid patients and at finding a simple model showing the complex functional relation between pulmonary hypertension in hyperthyroidism and the factors causing it. The 53 hyperthyroid patients (H-group) were evaluated mainly by using an echocardiographical method and compared with 35 euthyroid (E-group) and 25 healthy people (C-group). In order to identify the factors causing pulmonary hypertension the statistical method of comparing the values of arithmetical means is used. The functional relation between the two random variables (PAPs and each of the factors determining it within our research study) can be expressed by linear or non-linear function. By applying the linear regression method described by a first-degree equation the line of regression (linear model) has been determined; by applying the non-linear regression method described by a second degree equation, a parabola-type curve of regression (non-linear or polynomial model) has been determined. We made the comparison and the validation of these two models by calculating the determination coefficient (criterion 1), the comparison of residuals (criterion 2), application of AIC criterion (criterion 3) and use of F-test (criterion 4). From the H-group, 47% have pulmonary hypertension completely reversible when obtaining euthyroidism. The factors causing pulmonary hypertension were identified: previously known- level of free thyroxin, pulmonary vascular resistance, cardiac output; new factors identified in this study- pretreatment period, age, systolic blood pressure. According to the four criteria and to the clinical judgment, we consider that the polynomial model (graphically parabola- type) is better than the linear one. The better model showing the functional relation between the pulmonary hypertension in hyperthyroidism and the factors identified in this study is given by a polynomial equation of second

linear-quadratic-linear model

Directory of Open Access Journals (Sweden)

Tanwiwat Jaikuna

2017-02-01

Full Text Available Purpose: To develop an in-house software program that is able to calculate and generate the biological dose distribution and biological dose volume histogram by physical dose conversion using the linear-quadratic-linear (LQL model. Material and methods : The Isobio software was developed using MATLAB version 2014b to calculate and generate the biological dose distribution and biological dose volume histograms. The physical dose from each voxel in treatment planning was extracted through Computational Environment for Radiotherapy Research (CERR, and the accuracy was verified by the differentiation between the dose volume histogram from CERR and the treatment planning system. An equivalent dose in 2 Gy fraction (EQD2 was calculated using biological effective dose (BED based on the LQL model. The software calculation and the manual calculation were compared for EQD2 verification with pair t-test statistical analysis using IBM SPSS Statistics version 22 (64-bit. Results: Two and three-dimensional biological dose distribution and biological dose volume histogram were displayed correctly by the Isobio software. Different physical doses were found between CERR and treatment planning system (TPS in Oncentra, with 3.33% in high-risk clinical target volume (HR-CTV determined by D90%, 0.56% in the bladder, 1.74% in the rectum when determined by D2cc, and less than 1% in Pinnacle. The difference in the EQD2 between the software calculation and the manual calculation was not significantly different with 0.00% at p-values 0.820, 0.095, and 0.593 for external beam radiation therapy (EBRT and 0.240, 0.320, and 0.849 for brachytherapy (BT in HR-CTV, bladder, and rectum, respectively. Conclusions : The Isobio software is a feasible tool to generate the biological dose distribution and biological dose volume histogram for treatment plan evaluation in both EBRT and BT.

Linear induction motor

International Nuclear Information System (INIS)

Barkman, W.E.; Adams, W.Q.; Berrier, B.R.

1978-01-01

A linear induction motor has been operated on a test bed with a feedback pulse resolution of 5 nm (0.2 μin). Slewing tests with this slide drive have shown positioning errors less than or equal to 33 nm (1.3 μin) at feedrates between 0 and 25.4 mm/min (0-1 ipm). A 0.86-m (34-in)-stroke linear motor is being investigated, using the SPACO machine as a test bed. Initial results were encouraging, and work is continuing to optimize the servosystem compensation

The SLAC linear collider

International Nuclear Information System (INIS)

Richter, B.

1985-01-01

A report is given on the goals and progress of the SLAC Linear Collider. The author discusses the status of the machine and the detectors and give an overview of the physics which can be done at this new facility. He also gives some ideas on how (and why) large linear colliders of the future should be built

Linear Fixed-Field Multi-Pass Arcs for Recirculating Linear Accelerators

International Nuclear Information System (INIS)

Morozov, V.S.; Bogacz, S.A.; Roblin, Y.R.; Beard, K.B.

2012-01-01

Recirculating Linear Accelerators (RLA's) provide a compact and efficient way of accelerating particle beams to medium and high energies by reusing the same linac for multiple passes. In the conventional scheme, after each pass, the different energy beams coming out of the linac are separated and directed into appropriate arcs for recirculation, with each pass requiring a separate fixed-energy arc. In this paper we present a concept of an RLA return arc based on linear combined-function magnets, in which two and potentially more consecutive passes with very different energies are transported through the same string of magnets. By adjusting the dipole and quadrupole components of the constituting linear combined-function magnets, the arc is designed to be achromatic and to have zero initial and final reference orbit offsets for all transported beam energies. We demonstrate the concept by developing a design for a droplet-shaped return arc for a dog-bone RLA capable of transporting two beam passes with momenta different by a factor of two. We present the results of tracking simulations of the two passes and lay out the path to end-to-end design and simulation of a complete dog-bone RLA.

The CHIRALTEM project: XMCD without a synchrotron

International Nuclear Information System (INIS)

Rubino, S.; Schattschneider, P.; Carlino, E.; Rossi, G.; Fabrizioli, M.; Macherozzi, F.

2005-01-01

Full text: The dependence of x-rays absorption spectra (XANES) of magnetized samples on the circular polarization of the photon is called x-rays Magnetic Circular Dichroism (XMCD). Whereas the similarities between XANES and energy loss near edge structures (ELNES) in the Transmission Electron Microscope (TEM) succeeded to export linear dichroism to the TEM, a similar task for circular dichroism was considered impossible. A recent discovery shows that this is not true. 10 nm of Iron were deposited on a GaAs (001) disk previously thinned to electron transparency. Measurements of transverse and longitudinal magneto-optic KEXrr effect showed evidence of residual in-plane magnetization. XMCD measurements have been performed by aligning the residual magnetization of the sample and the photon spin parallel and antiparallel. The dichroic signal is obtained by scanning in energy over the Fe L 2,3 edges and either by reversing the circular polarization handness from the undulator radiation source, or by rotating the sample of π rad. XMCD signals with typically 33 % asymmetry at the L 3 edge were obtained. To measure the Energy-loss Magnetic Chiral Dichroism (EMCD) in the TEM, an interferometric technique is used: the polarization vector → e of light corresponds to the momentum transfer → q of the electron to the target. The crystal itself serves as beam splitter and dephaser, to obtain an excitation corresponding to left-/right-handed circularly polarized light. This can be achieved by choosing two particular EELS detector positions in the diffraction plane. EMCD and XMCD have been detected on the same Fe sample, thus establishing the first direct comparison. (author)

Acoustic emission linear pulse holography

Science.gov (United States)

Collins, H.D.; Busse, L.J.; Lemon, D.K.

1983-10-25

This device relates to the concept of and means for performing Acoustic Emission Linear Pulse Holography, which combines the advantages of linear holographic imaging and Acoustic Emission into a single non-destructive inspection system. This unique system produces a chronological, linear holographic image of a flaw by utilizing the acoustic energy emitted during crack growth. The innovation is the concept of utilizing the crack-generated acoustic emission energy to generate a chronological series of images of a growing crack by applying linear, pulse holographic processing to the acoustic emission data. The process is implemented by placing on a structure an array of piezoelectric sensors (typically 16 or 32 of them) near the defect location. A reference sensor is placed between the defect and the array.

An efficient linear power generator - Linear motor for oscillating piston machines; Effizienter Lineargenerator / Linearmotor fuer Kolbenmaschine - Schlussbericht

Energy Technology Data Exchange (ETDEWEB)

Lindegger, M.

2008-07-01

When an oscillating piston interacts with an electrical generator or motor, it is obvious that the electrical machine should also have linear motion, eliminating the disadvantage of a crankshaft. This work has two parts: construction of an efficient linear generator for a Stirling engine with a free piston and a theoretical study of the efficiency of linear motors for driving compressors. The Stirling engine and the linear generator have a continuous power of 1.3 kW{sub el}. With thermal peak power the planned 1.5 kW{sub el} are attained. The Project 'Stirling Free Piston Generator' for cogeneration will continue. Smaller linear motors with permanent magnets function without electronic control from single-phase AC net. The theoretical study shows how linear motors can be led out by linking the electric vector diagram with the pressure-volume diagram of the compressor. At a power level exceeding a few kW, a three-phase system with power electronics is more suitable. The frequency of oscillation is variable and lower than 50 Hz. The efficiency of the simulated linear motors lies in the range of efficiency class EFF1 of standard motors. The very high efficiencies of rotating motors with permanent magnets are not attained. The combination of the linear motor with an optimised thermal process leads to advantages regarding the efficiency. If a heat pump with linear drive system can operate with hot lubricating oil the losses in the heat exchangers are reduced. The Competence Center for Thermal Machines at Lucerne University of Applied Sciences and Arts shows great interest to pursue the project of a linear heat pump for small temperature differences. (author)

Genetic parameters for racing records in trotters using linear and generalized linear models.

Science.gov (United States)

Suontama, M; van der Werf, J H J; Juga, J; Ojala, M

2012-09-01

Heritability and repeatability and genetic and phenotypic correlations were estimated for trotting race records with linear and generalized linear models using 510,519 records on 17,792 Finnhorses and 513,161 records on 25,536 Standardbred trotters. Heritability and repeatability were estimated for single racing time and earnings traits with linear models, and logarithmic scale was used for racing time and fourth-root scale for earnings to correct for nonnormality. Generalized linear models with a gamma distribution were applied for single racing time and with a multinomial distribution for single earnings traits. In addition, genetic parameters for annual earnings were estimated with linear models on the observed and fourth-root scales. Racing success traits of single placings, winnings, breaking stride, and disqualifications were analyzed using generalized linear models with a binomial distribution. Estimates of heritability were greatest for racing time, which ranged from 0.32 to 0.34. Estimates of heritability were low for single earnings with all distributions, ranging from 0.01 to 0.09. Annual earnings were closer to normal distribution than single earnings. Heritability estimates were moderate for annual earnings on the fourth-root scale, 0.19 for Finnhorses and 0.27 for Standardbred trotters. Heritability estimates for binomial racing success variables ranged from 0.04 to 0.12, being greatest for winnings and least for breaking stride. Genetic correlations among racing traits were high, whereas phenotypic correlations were mainly low to moderate, except correlations between racing time and earnings were high. On the basis of a moderate heritability and moderate to high repeatability for racing time and annual earnings, selection of horses for these traits is effective when based on a few repeated records. Because of high genetic correlations, direct selection for racing time and annual earnings would also result in good genetic response in racing success.

Linear superposition solutions to nonlinear wave equations

International Nuclear Information System (INIS)

Liu Yu

2012-01-01

The solutions to a linear wave equation can satisfy the principle of superposition, i.e., the linear superposition of two or more known solutions is still a solution of the linear wave equation. We show in this article that many nonlinear wave equations possess exact traveling wave solutions involving hyperbolic, triangle, and exponential functions, and the suitable linear combinations of these known solutions can also constitute linear superposition solutions to some nonlinear wave equations with special structural characteristics. The linear superposition solutions to the generalized KdV equation K(2,2,1), the Oliver water wave equation, and the k(n, n) equation are given. The structure characteristic of the nonlinear wave equations having linear superposition solutions is analyzed, and the reason why the solutions with the forms of hyperbolic, triangle, and exponential functions can form the linear superposition solutions is also discussed

Computer Program For Linear Algebra

Science.gov (United States)

Krogh, F. T.; Hanson, R. J.

1987-01-01

Collection of routines provided for basic vector operations. Basic Linear Algebra Subprogram (BLAS) library is collection from FORTRAN-callable routines for employing standard techniques to perform basic operations of numerical linear algebra.

Linear q-nonuniform difference equations

International Nuclear Information System (INIS)

Bangerezako, Gaspard

2010-01-01

We introduce basic concepts of q-nonuniform differentiation and integration and study linear q-nonuniform difference equations and systems, as well as their application in q-nonuniform difference linear control systems. (author)

Stress Induced in Periodontal Ligament under Orthodontic Loading (Part II): A Comparison of Linear Versus Non-Linear Fem Study.

Science.gov (United States)

Hemanth, M; Deoli, Shilpi; Raghuveer, H P; Rani, M S; Hegde, Chatura; Vedavathi, B

2015-09-01

Simulation of periodontal ligament (PDL) using non-linear finite element method (FEM) analysis gives better insight into understanding of the biology of tooth movement. The stresses in the PDL were evaluated for intrusion and lingual root torque using non-linear properties. A three-dimensional (3D) FEM model of the maxillary incisors was generated using Solidworks modeling software. Stresses in the PDL were evaluated for intrusive and lingual root torque movements by 3D FEM using ANSYS software. These stresses were compared with linear and non-linear analyses. For intrusive and lingual root torque movements, distribution of stress over the PDL was within the range of optimal stress value as proposed by Lee, but was exceeding the force system given by Proffit as optimum forces for orthodontic tooth movement with linear properties. When same force load was applied in non-linear analysis, stresses were more compared to linear analysis and were beyond the optimal stress range as proposed by Lee for both intrusive and lingual root torque. To get the same stress as linear analysis, iterations were done using non-linear properties and the force level was reduced. This shows that the force level required for non-linear analysis is lesser than that of linear analysis.

Second-order kinetic model for the sorption of cadmium onto tree fern: a comparison of linear and non-linear methods.

Science.gov (United States)

Ho, Yuh-Shan

2006-01-01

A comparison was made of the linear least-squares method and a trial-and-error non-linear method of the widely used pseudo-second-order kinetic model for the sorption of cadmium onto ground-up tree fern. Four pseudo-second-order kinetic linear equations are discussed. Kinetic parameters obtained from the four kinetic linear equations using the linear method differed but they were the same when using the non-linear method. A type 1 pseudo-second-order linear kinetic model has the highest coefficient of determination. Results show that the non-linear method may be a better way to obtain the desired parameters.

Equivalent linear damping characterization in linear and nonlinear force-stiffness muscle models.

Science.gov (United States)

Ovesy, Marzieh; Nazari, Mohammad Ali; Mahdavian, Mohammad

2016-02-01

In the current research, the muscle equivalent linear damping coefficient which is introduced as the force-velocity relation in a muscle model and the corresponding time constant are investigated. In order to reach this goal, a 1D skeletal muscle model was used. Two characterizations of this model using a linear force-stiffness relationship (Hill-type model) and a nonlinear one have been implemented. The OpenSim platform was used for verification of the model. The isometric activation has been used for the simulation. The equivalent linear damping and the time constant of each model were extracted by using the results obtained from the simulation. The results provide a better insight into the characteristics of each model. It is found that the nonlinear models had a response rate closer to the reality compared to the Hill-type models.

LINEAR LATTICE AND TRAJECTORY RECONSTRUCTION AND CORRECTION AT FAST LINEAR ACCELERATOR

Energy Technology Data Exchange (ETDEWEB)

Romanov, A. [Fermilab; Edstrom, D. [Fermilab; Halavanau, A. [Northern Illinois U.

2017-07-16

The low energy part of the FAST linear accelerator based on 1.3 GHz superconducting RF cavities was successfully commissioned [1]. During commissioning, beam based model dependent methods were used to correct linear lattice and trajectory. Lattice correction algorithm is based on analysis of beam shape from profile monitors and trajectory responses to dipole correctors. Trajectory responses to field gradient variations in quadrupoles and phase variations in superconducting RF cavities were used to correct bunch offsets in quadrupoles and accelerating cavities relative to their magnetic axes. Details of used methods and experimental results are presented.

Linear spaces: history and theory

OpenAIRE

Albrecht Beutelspracher

1990-01-01

Linear spaces belong to the most fundamental geometric and combinatorial structures. In this paper I would like to give an onerview about the theory of embedding finite linear spaces in finite projective planes.

Dimension of linear models

DEFF Research Database (Denmark)

Høskuldsson, Agnar

1996-01-01

Determination of the proper dimension of a given linear model is one of the most important tasks in the applied modeling work. We consider here eight criteria that can be used to determine the dimension of the model, or equivalently, the number of components to use in the model. Four of these cri......Determination of the proper dimension of a given linear model is one of the most important tasks in the applied modeling work. We consider here eight criteria that can be used to determine the dimension of the model, or equivalently, the number of components to use in the model. Four...... the basic problems in determining the dimension of linear models. Then each of the eight measures are treated. The results are illustrated by examples....

Linear Programming and Network Flows

CERN Document Server

Bazaraa, Mokhtar S; Sherali, Hanif D

2011-01-01

The authoritative guide to modeling and solving complex problems with linear programming-extensively revised, expanded, and updated The only book to treat both linear programming techniques and network flows under one cover, Linear Programming and Network Flows, Fourth Edition has been completely updated with the latest developments on the topic. This new edition continues to successfully emphasize modeling concepts, the design and analysis of algorithms, and implementation strategies for problems in a variety of fields, including industrial engineering, management science, operations research

Dynamic linearization system for a radiation gauge

International Nuclear Information System (INIS)

Panarello, J.A.

1977-01-01

The linearization system and process converts a high resolution non-linear analog input signal, representative of the thickness of an object, into a high resolution linear analog output signal suitable for use in driving a variety of output devices. The system requires only a small amount of memory for storing pre-calculated non-linear correction coefficients. The system channels the input signal to separate circuit paths so that it may be used directly to; locate an appropriate correction coefficient; develop a correction term after an appropriate correction coefficient is located; and develop a linearized signal having the same high resolution inherent in the input signal. The system processes the linearized signal to compensate for the possible errors introduced by radiation source noise. The processed linearized signal is the high resolution linear analog output signal which accurately represents the thickness of the object being gauged

A review of linear compressors for refrigeration

OpenAIRE

Liang, Kun

2017-01-01

Linear compressor has no crank mechanism compared with conventional reciprocating compressor. This allows higher efficiency, oil-free operation, lower cost and smaller size when linear compressors are used for vapour compression refrigeration (VCR) system. Typically, a linear compressor consists of a linear motor (connected to a piston) and suspension springs, operated at resonant frequency. This paper presents a review of linear compressors for refrigeration system. Different designs and mod...

Dynamical systems and linear algebra

OpenAIRE

Colonius, Fritz (Prof.)

2007-01-01

Dynamical systems and linear algebra / F. Colonius, W. Kliemann. - In: Handbook of linear algebra / ed. by Leslie Hogben. - Boca Raton : Chapman & Hall/CRC, 2007. - S. 56,1-56,22. - (Discrete mathematics and its applications)

JET VELOCITY OF LINEAR SHAPED CHARGES

Directory of Open Access Journals (Sweden)

Vječislav Bohanek

2012-12-01

Full Text Available Shaped explosive charges with one dimension significantly larger than the other are called linear shaped charges. Linear shaped charges are used in various industries and are applied within specific technologies for metal cutting, such as demolition of steel structures, separating spent rocket fuel tanks, demining, cutting holes in the barriers for fire service, etc. According to existing theories and models efficiency of linear shaped charges depends on the kinetic energy of the jet which is proportional to square of jet velocity. The original method for measuring velocity of linear shaped charge jet is applied in the aforementioned research. Measurements were carried out for two different linear materials, and the results are graphically presented, analysed and compared. Measurement results show a discrepancy in the measured velocity of the jet for different materials with the same ratio between linear and explosive mass (M/C per unit of surface, which is not described by presented models (the paper is published in Croatian.

Deterministic Construction of Plasmonic Heterostructures in Well-Organized Arrays for Nanophotonic Materials.

Science.gov (United States)

Liu, Xiaoying; Biswas, Sushmita; Jarrett, Jeremy W; Poutrina, Ekaterina; Urbas, Augustine; Knappenberger, Kenneth L; Vaia, Richard A; Nealey, Paul F

2015-12-02

Plasmonic heterostructures are deterministically constructed in organized arrays through chemical pattern directed assembly, a combination of top-down lithography and bottom-up assembly, and by the sequential immobilization of gold nanoparticles of three different sizes onto chemically patterned surfaces using tailored interaction potentials. These spatially addressable plasmonic chain nanostructures demonstrate localization of linear and nonlinear optical fields as well as nonlinear circular dichroism. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Recursive Algorithm For Linear Regression

Science.gov (United States)

Varanasi, S. V.

1988-01-01

Order of model determined easily. Linear-regression algorithhm includes recursive equations for coefficients of model of increased order. Algorithm eliminates duplicative calculations, facilitates search for minimum order of linear-regression model fitting set of data satisfactory.

Comparison of linear and non-linear monotonicity-based shape reconstruction using exact matrix characterizations

DEFF Research Database (Denmark)

Garde, Henrik

2018-01-01

. For a fair comparison, exact matrix characterizations are used when probing the monotonicity relations to avoid errors from numerical solution to PDEs and numerical integration. Using a special factorization of the Neumann-to-Dirichlet map also makes the non-linear method as fast as the linear method...

Behavioral modeling of the dominant dynamics in input-output transfer of linear(ized) circuits

NARCIS (Netherlands)

Beelen, T.G.J.; Maten, ter E.J.W.; Sihaloho, H.J.; Eijndhoven, van S.J.L.

2010-01-01

We present a powerful procedure for determining both the dominant dynamics of the inputoutput transfer and the corresponding most influential circuit parameters of a linear(ized) circuit. The procedure consists of several steps in which a specific (sub)problem is solved and its solution is used in

Oriented circular dichroism analysis of chiral surface-anchored metal-organic frameworks grown by liquid-phase epitaxy and upon loading with chiral guest compounds

KAUST Repository

Gu, Zhigang

2014-06-17

Oriented circular dichroism (OCD) is explored and successfully applied to investigate chiral surface-anchored metal-organic frameworks (SURMOFs) based on camphoric acid (D- and Lcam) with the composition [Cu2(Dcam) 2x(Lcam)2-2x(dabco)]n (dabco=1,4-diazabicyclo- [2.2.2]-octane). The three-dimensional chiral SURMOFs with high-quality orientation were grown on quartz glass plates by using a layer-by-layer liquid-phase epitaxy method. The growth orientation, as determined by X-ray diffraction (XRD), could be switched between the [001] and [110] direction by using either OH- or COOH-terminated substrates. These SURMOFs were characterized by using OCD, which confirmed the ratio as well as the orientation of the enantiomeric linker molecules. Theoretical computations demonstrate that the OCD band intensities of the enantiopure [Cu2(Dcam)2(dabco)] n grown in different orientations are a direct result of the anisotropic nature of the chiral SURMOFs. Finally, the enantiopure [Cu 2(Dcam)2(dabco)]n and [Cu2(Lcam) 2(dabco)]n SURMOFs were loaded with the two chiral forms of ethyl lactate [(+)-ethyl-D-lactate and (-)-ethyl-L-lactate)]. An enantioselective enrichment of >60 % was observed by OCD when the chiral host scaffold was loaded from the racemic mixture. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Oriented circular dichroism analysis of chiral surface-anchored metal-organic frameworks grown by liquid-phase epitaxy and upon loading with chiral guest compounds

KAUST Repository

Gu, Zhigang; Bü rck, Jochen; Bihlmeier, Angela; Liu, Jinxuan; Shekhah, Osama; Weidler, Peter G.; Azucena, Carlos; Wang, Zhengbang; Heiß ler, Stefan; Gliemann, Hartmut; Klopper, Wim; Ulrich, Anne S.; Wö ll, Christof H.

2014-01-01

Oriented circular dichroism (OCD) is explored and successfully applied to investigate chiral surface-anchored metal-organic frameworks (SURMOFs) based on camphoric acid (D- and Lcam) with the composition [Cu2(Dcam) 2x(Lcam)2-2x(dabco)]n (dabco=1,4-diazabicyclo- [2.2.2]-octane). The three-dimensional chiral SURMOFs with high-quality orientation were grown on quartz glass plates by using a layer-by-layer liquid-phase epitaxy method. The growth orientation, as determined by X-ray diffraction (XRD), could be switched between the [001] and [110] direction by using either OH- or COOH-terminated substrates. These SURMOFs were characterized by using OCD, which confirmed the ratio as well as the orientation of the enantiomeric linker molecules. Theoretical computations demonstrate that the OCD band intensities of the enantiopure [Cu2(Dcam)2(dabco)] n grown in different orientations are a direct result of the anisotropic nature of the chiral SURMOFs. Finally, the enantiopure [Cu 2(Dcam)2(dabco)]n and [Cu2(Lcam) 2(dabco)]n SURMOFs were loaded with the two chiral forms of ethyl lactate [(+)-ethyl-D-lactate and (-)-ethyl-L-lactate)]. An enantioselective enrichment of >60 % was observed by OCD when the chiral host scaffold was loaded from the racemic mixture. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Analysis of the efficiency of the linearization techniques for solving multi-objective linear fractional programming problems by goal programming

Directory of Open Access Journals (Sweden)

Tunjo Perić

2017-01-01

Full Text Available This paper presents and analyzes the applicability of three linearization techniques used for solving multi-objective linear fractional programming problems using the goal programming method. The three linearization techniques are: (1 Taylor’s polynomial linearization approximation, (2 the method of variable change, and (3 a modification of the method of variable change proposed in [20]. All three linearization techniques are presented and analyzed in two variants: (a using the optimal value of the objective functions as the decision makers’ aspirations, and (b the decision makers’ aspirations are given by the decision makers. As the criteria for the analysis we use the efficiency of the obtained solutions and the difficulties the analyst comes upon in preparing the linearization models. To analyze the applicability of the linearization techniques incorporated in the linear goal programming method we use an example of a financial structure optimization problem.

Investigating Integer Restrictions in Linear Programming

Science.gov (United States)

Edwards, Thomas G.; Chelst, Kenneth R.; Principato, Angela M.; Wilhelm, Thad L.

2015-01-01

Linear programming (LP) is an application of graphing linear systems that appears in many Algebra 2 textbooks. Although not explicitly mentioned in the Common Core State Standards for Mathematics, linear programming blends seamlessly into modeling with mathematics, the fourth Standard for Mathematical Practice (CCSSI 2010, p. 7). In solving a…

NP-Hardness of optimizing the sum of Rational Linear Functions over an Asymptotic-Linear-Program

OpenAIRE

Chermakani, Deepak Ponvel

2012-01-01

We convert, within polynomial-time and sequential processing, an NP-Complete Problem into a real-variable problem of minimizing a sum of Rational Linear Functions constrained by an Asymptotic-Linear-Program. The coefficients and constants in the real-variable problem are 0, 1, -1, K, or -K, where K is the time parameter that tends to positive infinity. The number of variables, constraints, and rational linear functions in the objective, of the real-variable problem is bounded by a polynomial ...

Quaternion Linear Canonical Transform Application

OpenAIRE

Bahri, Mawardi

2015-01-01

Quaternion linear canonical transform (QLCT) is a generalization of the classical linear canonical transfom (LCT) using quaternion algebra. The focus of this paper is to introduce an application of the QLCT to study of generalized swept-frequency filter

Electronic states of the fluorophore 9,10-bis(phenylethynyl)anthracene (BPEA). A synchrotron radiation linear dichroism investigation

DEFF Research Database (Denmark)

Thulstrup, Peter Waaben; Jones, Nykola; Hoffmann, Søren Vrønning

2013-01-01

temperature spectroscopy and by quantum chemical calculations in the LCOAO and TD-DFT models. The combined experimental and theoretical evidence leads to characterization of several previously unobserved transitions and provides a revised polarization analysis of the visible absorption band of BPEA....

Fluorescence-Detected Linear Dichroism of Wood Cell Walls in Juvenile Serbian Spruce: Estimation of Compression Wood Severity

Czech Academy of Sciences Publication Activity Database

Savić, A.; Mitrović, A.; Donaldson, L.; Radosavljević, J.S.; Pristov, J.B.; Steinbach, Gabor; Garab, G.; Radotić, K.

2016-01-01

Roč. 22, č. 2 (2016), s. 361-367 ISSN 1431-9276 R&D Projects: GA MŠk EE2.3.30.0059; GA MŠk ED2.1.00/03.0110; GA MŠk(CZ) LO1416 Institutional support: RVO:61388971 Keywords : cell wall * cellulose fibrils * compression wood severity Subject RIV: EE - Microbiology, Virology Impact factor: 1.891, year: 2016

SiGe HBT linear-in-dB high dynamic range RF envelope detectors and wideband high linearity amplifiers

OpenAIRE

Pan, Hsuan-yu

2010-01-01

This research work aims on exploiting SiGe HBT technologies in high dynamic range wideband RF linear-in- dB envelope detectors and linear amplifiers. First, an improved all-npn broadband highly linear SiGe HBT differential amplifier is presented based on a variation of Caprio's Quad. A broadband linear amplifier with 46dBm OIP₃ at 20MHz, 34dBm OIP₃ at 1GHz, 6dB noise figure and 10.3dBm P₁dB is demonstrated. Second, an improved exact dynamic model of a fast-settling linear-in-dB Automatic Gain...

Optimal control linear quadratic methods

CERN Document Server

Anderson, Brian D O

2007-01-01

This augmented edition of a respected text teaches the reader how to use linear quadratic Gaussian methods effectively for the design of control systems. It explores linear optimal control theory from an engineering viewpoint, with step-by-step explanations that show clearly how to make practical use of the material.The three-part treatment begins with the basic theory of the linear regulator/tracker for time-invariant and time-varying systems. The Hamilton-Jacobi equation is introduced using the Principle of Optimality, and the infinite-time problem is considered. The second part outlines the

Local hyperspectral data multisharpening based on linear/linear-quadratic nonnegative matrix factorization by integrating lidar data

Science.gov (United States)

Benhalouche, Fatima Zohra; Karoui, Moussa Sofiane; Deville, Yannick; Ouamri, Abdelaziz

2015-10-01

In this paper, a new Spectral-Unmixing-based approach, using Nonnegative Matrix Factorization (NMF), is proposed to locally multi-sharpen hyperspectral data by integrating a Digital Surface Model (DSM) obtained from LIDAR data. In this new approach, the nature of the local mixing model is detected by using the local variance of the object elevations. The hyper/multispectral images are explored using small zones. In each zone, the variance of the object elevations is calculated from the DSM data in this zone. This variance is compared to a threshold value and the adequate linear/linearquadratic spectral unmixing technique is used in the considered zone to independently unmix hyperspectral and multispectral data, using an adequate linear/linear-quadratic NMF-based approach. The obtained spectral and spatial information thus respectively extracted from the hyper/multispectral images are then recombined in the considered zone, according to the selected mixing model. Experiments based on synthetic hyper/multispectral data are carried out to evaluate the performance of the proposed multi-sharpening approach and literature linear/linear-quadratic approaches used on the whole hyper/multispectral data. In these experiments, real DSM data are used to generate synthetic data containing linear and linear-quadratic mixed pixel zones. The DSM data are also used for locally detecting the nature of the mixing model in the proposed approach. Globally, the proposed approach yields good spatial and spectral fidelities for the multi-sharpened data and significantly outperforms the used literature methods.

First-principles approach to the dynamic magnetoelectric couplings for the non-reciprocal directional dichroism in BiFeO3

Science.gov (United States)

Lee, Jun Hee; Kézsmáki, István; Fishman, Randy S.

2016-04-01

Due to the complicated magnetic and crystallographic structures of BiFeO3, its magnetoelectric (ME) couplings and microscopic model Hamiltonian remain poorly understood. By employing a first-principles approach, we uncover all possible ME couplings associated with the spin-current (SC) and exchange-striction (ES) polarizations, and construct an appropriate Hamiltonian for the long-range spin-cycloid in BiFeO3. First-principles calculations are used to understand the microscopic origins of the ME couplings. We find that inversion symmetries broken by ferroelectric and antiferroelectric distortions induce the SC and the ES polarizations, which cooperatively produce the dynamic ME effects in BiFeO3. A model motivated by first principles reproduces the absorption difference of counter-propagating light beams called non-reciprocal directional dichroism. The current paper focuses on the spin-driven (SD) polarizations produced by a dynamic electric field, i.e. the dynamic ME couplings. Due to the inertial properties of Fe, the dynamic SD polarizations differ significantly from the static SD polarizations. Our systematic approach can be generally applied to any multiferroic material, laying the foundation for revealing hidden ME couplings on the atomic scale and for exploiting optical ME effects in the next generation of technological devices such as optical diodes. This manuscript has been written by UT-Battelle, LLC under Contract No. DE-AC05-00OR22725 with the US Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan.

Enriching an effect calculus with linear types

DEFF Research Database (Denmark)

Egger, Jeff; Møgelberg, Rasmus Ejlers; Simpson, Alex

2009-01-01

We define an ``enriched effect calculus'' by conservatively extending  a type theory for computational effects with primitives from linear logic. By doing so, we obtain a generalisation of linear type theory, intended as a formalism for expressing linear aspects of effects. As a worked example, we...... formulate  linearly-used continuations in the enriched effect calculus. These are captured by a fundamental translation of the enriched effect calculus into itself, which extends existing call-by-value and call-by-name linearly-used CPS translations. We show that our translation is involutive. Full...... completeness results for the various linearly-used CPS translations  follow. Our main results, the conservativity of enriching the effect calculus with linear primitives, and the involution property of the fundamental translation, are proved using a category-theoretic semantics for the enriched effect calculus...

Using Example Generation to Explore Students' Understanding of the Concepts of Linear Dependence/Independence in Linear Algebra

Science.gov (United States)

Aydin, Sinan

2014-01-01

Linear algebra is a basic mathematical subject taught in mathematics and science depar-tments of universities. The teaching and learning of this course has always been difficult. This study aims to contribute to the research in linear algebra education, focusing on linear dependence and independence concepts. This was done by introducing…