bluuebunny/crossref_metadata_2025_split huggingface dataset:
Resonance Zones in Action Space
Authors: Wiersig Jan 
Published: February 2015

Abstract
The classical and quantum mechanics of isolated, nonlinear resonances in integrable systems with N ≥ 2 degrees of freedom is discussed in terms of geometry in the space of action vari­ ables. Energy surfaces and frequencies are calculated and graphically presented for invariant tori inside and outside the resonance zone. The quantum mechanical eigenvalues, computed in the sem iclassical WKB approximation, show a regular pattern when transformed into the action space of the associated symmetry reduced system: eigenvalues inside the resonance zone are arranged on iV-dimensional cubic lattices, whereas those outside are, in general, non-periodically distributed. However, TV-dimensional triclinic (skewed) lattices exist locally. Both kinds of lattices are joined smoothly across the classical separatrix surface. The statements are illustrated with the help of two and three coupled rotors. The energy-level statistics of this system are found numerically to be in very good agreement with the Poisson distribution, despite of the complex lattice structure. PACS: 03.65.Sq, 05.45.-a
Local Lattice Distortion near Co2+ in SrLaAlO4 Crystal
Authors: Wu Shao-Yi , Zheng Wen-Chen 
Published: February 2015

Abstract
The local tetragonal distortion in the vicinity of substitutional Co2+ impurities in SrLaAlO4 crystal is studied by fitting the calculated EPR parameters g\\, g⟂, A\\ and A⟂ to the observed values. The result shows that the local distortion is mainly due to the elongation of metal-ligand distance R± perpendicular to the C4 axis. This point is consistent with the expectation based on the consideration of ionic radius sum. This smaller tetragonal distortion of the oxygen octahedron surrounding the Co2+ impurity than that in the host crystal is supported by the result obtained in Cr3+-doped SrLaAlO4 crystal. -P a cs: 61.70Rj; 76.30Fc; 71.70Ch
Study of the Hydrogen Bond Network in sub-and supercritical Water by Molecular Dynamics Simulations
Authors: Krishtal S. , Kiselev M. , Puhovski Y. , Kerdcharoen T. , Hannongbua S. , Heinzinger K. 
Published: February 2015

Abstract
For 12 points along the tangent to the saturation curve at the critical point the temperature dependen­cies of the heights of the first maximum in the 0 -0 RDF, the average number of hydrogen bonds, and the self-diffusion coefficients have been calculated from MD simulations. The curves of these three properties show an inflection near the critical point. To improve the understanding of these changes in going from subcritical to supercritical water the librational spectra and the change in the fractions of wa­ter molecules with a given number of hydrogen bonds as a function of temperature have been derived from the simulations, additionally.
Nonlinear Waves on the Surface of a Magnetohydrodynamic Fluid Column
Authors: Lee Doo-Sung 
Published: February 2015

Abstract
The method of multiple scales is used to analyse the nonlinear propagation of waves on the surface of a fluid column in the presence of a magnetic field. The evolution of the amplitude is governed by a nonlinear Schrödinger equation which gives the criterion for modulational instability. Numerical results are given in graphical form
Three-dimensional Flow between Two Parallel Porous Plates with Heat Transfer
Authors: Singh K. D. , Sharma Rakesh 
Published: February 2015

Abstract
A theoretical analysis of the steady three-dimensional flow of a viscous, incompressible fluid between two parallel infinite porous horizontal plates is presented. The fluid is injected with constant velocity through the lower stationary plate and removed with a transverse sinusoidal suction velocity through the upper one in uniform horizontal motion. A series solution of the non-linear partial differential equations is obtained and discussed.
Mean Amplitudes of Vibration of BrO2F-
2 and IO2F-
2
Authors: Baran E. J. 
Published: February 2015

Abstract
Mean amplitudes of vibration of the anions BrO2F-
2 and IO2F-
2 have been calculated from vibrational spectroscopic data in the temperature range between 0 and 1000 K. Bond proper­ ties of these species are discussed on the basis of the obtained results and by comparison with known data for related mole­ cules and ions.
The Microwave Spectra of m-Xylene and m-Xylene-d10. Determination of the Low Methyl Internal Rotation Barrier
Authors: Thomsen C. , Dreizler H. 
Published: February 2015

Abstract
The rotational spectra of m-xylene, (CH3)2C6H4 and of m-xylene-d10, (CD3)2C6D4 have been recorded between 6 and 26.5 GHz using pulsed beam Fourier transform microwave spectroscopy. The clue for the assignment of the internal rotation multiplets was the inertial defect derived from the A1A1 species transitions.
The rotational constants for m-xylene and m-xylene-d10 are A = 3572.1117(1) MHz / 2896.1195(17) MHz, B = 1761.8621(1) MHz / 1446.0236(15) MHz, C =1197.3943(2) MHz / 988.2357(7) MHz, the barrier to internal rotation of the two methyl groups are V3 = 53.7(16) J/mol / 39.8(5) J/mol, their moments of inertia were assumed to be I∞= 3.14 uÅ2 / 6.28 uÅ2.
Thermodynamic Measurements on the Binary System Bis{[2,2-di(n- hexyloxycarbonyl)ethenyl]phenyl} Biphenyl-4,4'-dicarboxylate and 4-n-Octyloxyphenyl 4-n-Pentyloxybenzoate at Elevated Pressures
Authors: Würflinger Albert , Massalska-Arodż M. , Urbanb S. , Weissflog W. , Ernst S. 
Published: February 2015

Abstract
Thermodynamic measurements have been carried out on the binary system of a swallow-tailed liquid crystal A = bis{[2,2-di(n-hexyloxycarbonyl)ethenyl]phenyl} biphenyl-4,4'-dicarboxylate (4DS6) and B = 4-n-octyloxyphenyl 4-rc-pentyloxybenzoate (5O/O8). A filled smectic A phase is induced in the concentration range 0.11 < xA < 0.75. The maximum of the SmA-N transition temperature (365 K) is observed for xA
= 0.33. Dilatometric measurements show that the packing density in the filled phases is increased. High-pressure DTA is employed in order to investigate the coexistence range of the liquid crystalline phases and the slopes of the transition lines. The slopes of the melting curves for the mixtures are significantly smaller than those for the pure components. The slopes for the smectic - nematic - isotropic transitions are considerably larger. The coexistence range for the (smectic + nematic) phases does not seem to be pressure-limited, rather it increases with pressure.
Induced Smectic-G Phase through Intermolecular Hydrogen Bonding Part IX: Comparative Thermal and Phase Behaviour Studies on Two Distinct Structural Isomers Possessing Linear and Bow Shapes
Authors: Pisupati Swathi , Kumar P. A. , Pisipati V. G. K. M. 
Published: February 2015

Abstract
Two novel intermolecular hydrogen bonding mesogenic series comprising two distinct structural iso­ mers nABA:R:nABA and «ABA:H:«ABA (where R = resorcinol; H = hydroquinone; nABA = p-n-al-kyloxybenzoic acid with the alkyl carbon number varying from propyl-to decyl-and dodecyl-) have been synthesized using resorcinol and hydroquinone as central bent and linear cores, respectively. The thermal and phase behaviour of these complexes is studied by thermal microscopy and differential scan­ ning calorimetry. The IR spectral data confirm the formation of intermolecular hydrogen bonding between the OH group of the non-mesogen and -COOH group of the nABA moiety. Thermal studies reveal the existence of new phases: smectic-A and smectic-G. Comparative phase transition studies sug­gest that these isomers exhibit a different trend of mesomorphism.
27Al NMR Spectra of the RECl3-AlCl3 (RE = Y, La) Glasses and Melts
Authors: Zissi G. D. , Bessada C. 
Published: February 2015

Abstract
27 AI NMR spectra of pure crystalline and molten A1C13 and of RECI3-AICI3 (RE = Y, La) glass form­ ing binary mixtures have been obtained. Compositions corresponding mainly to YC13/A1C13 = 1/3 and LaCiyAlC^ = 1/3.7 have been studied from the glassy and crystalline state up to the melt. The 27A1 spectra can be unambiguously assigned to four-coordinated Al-species, such as A12C16, 'A1C14', and 'A12C17\ The chemical shifts lie between 95 and 110 ppm, very well separated with the -1.6 ppm giv­ en by the 'A1C16' coordination in solid A1C13. From the temperature evolution of the 27Al NMR spec­ tra, a description for the dynamic behaviour of these systems is proposed.
The Interactions between Ta-Nb Ferroalloys and Sulfate-carbonate Melts
Authors: Chumarev V. , Krasikov S. , Timofeev M. , Savushkina O. , Maryevich V. 
Published: February 2015

Abstract
The reactions of pure metals Ta, Nb, V, Fe, Si, etc. and Ta-Nb-containing ferroalloys with sodium (calcium) sulfate (carbonate) melts are characterized by large exothermic effects and formation of solid, liquid and gaseous products. The liquid phases formed reduce diffusion restrictions and result in catastrophically large rates of metal oxidation.
Molecular Organization in a Nematogen: PBPCN -A Computational Analysis Based on Quantum Mechanics
Authors: Ojha Durga Prasad , Kumar Devesh , Pisipati V. G. K. M. 
Published: February 2015

Abstract
A computational analysis has been carried out to determine the configurational preference of a pair of 4'-n-pentyloxy-4-biphenylcarbonitrile (PBPCN) molecules with respect to translatory and orientational motions. The CNDO/2 method has been employed to evaluate the net atomic charge and atomic dipole components at each atomic centre of the molecule. Modified Rayleigh-Schrödinger perturbation theory along with multicentered-multipole expansion method has been employed to evaluate long-range intermolecular interactions, while a '6-exp' potential function has been assumed for short-range interactions. On the basis of stacking, in-plane and terminal interaction energy calculations, all possible geometrical arrangements of molecular pair have been considered. It has been observed that the molecule has a strong preference for stacking through a particular face, while the other configurations, such as stacking through the other face, in-plane and terminal interactions show, in general, an aligned structure along molecular axis. The results are discussed in the light of experimental as well as other theoretical observations.
Electrochemical Synthesis of Titanium Silicides from Molten Salts
Authors: Devyatkin S. V. , Boiko O. I. , Uskova N. N. , Kaptay G. 
Published: February 2015

Abstract
Presented at the NATO Advanced Study Institute, Kas, Turkey, May 4 -14, 2001. Electrochemical synthesis of titanium silicides from chloro-fluoride melts has been investigated by thermodynamic calculation, voltammetry and electrolysis. The electrochemical synthesis of four titanium silicides (TiSi2, TiSi, Ti5Si4, Ti5Si3) was to be a one-step process, the stoichiometry of the deposited silicides being correlated with the concentration of Si and Ti ions in the melt.
Redox Potentials of Samarium and Europium in Molten Lithium Chloride
Authors: Novoselova Alena , Shishkin Vladimir , Khokhlov Vladimir 
Published: February 2015

Abstract
The samarium (III)/(II) and europium (III)/(II) redox potentials in molten lithium chloride were measured using the direct potentiometric method in the temperature range from 923 to 1094 K. Glassy carbon was used as the indifferent working electrode, and the standard chlorine electrode as a reference. The total concentration of rare-earth chlorides dissolved in molten lithium chloride did not exceed 4.5 mol%.
Calculation of the CD Spectrum of Class A β-Lactamase from Escherichia coli (TEM-1)
Authors: Christov C. , Gabriel S. , Atanasov B. , Fleischhauer J. 
Published: February 2015

Abstract
The Circular Dichroism (CD) spectrum of β-lactamase from Escherichia coli (TEM-1) has been calculated with the matrix method on the basis of the x-ray diffraction structure. All known transitions in the peptide and side-chain groups, especially the aromatic and disulfide groups have been included. The calculations were performed with and without the tryptophan (Trp) residues. Rotational strengths calculated with the matrix method were combined with Gaussians to generate the CD spectrum. The calculated spectrum reproduces the signs and approximate magnitudes of the CD bands rather w ell only when the trytophan side chains are included. However, the experimental negative double band at 208 and 222 nm, which is characteristic for a-helices, is absent in the calculated spectrum.
Pressure Dependence of the Chlorine NQR in Three Solid Chloro Anisoles
Authors: Suresh K. S. , Ramesh K. P. , Rao C. Raghavendra , Ramakrishna J. 
Published: February 2015

Abstract
The 35C1 Nuclear Quadrupole Resonance (NQR) frequency (VQ) and spin lattice relaxation time (T1) in the three anisoles 2,3,4-trichloroanisole, 2,3,6-trichloroanisole and 3,5-dichloroanisole have been measured as a function of pressure upto 5.1 kbar at 300 K, and the data have been analysed to estimate the temperature coefficients of the NQR frequency at constant volume. All the three com­ pounds show a non linear variation of the NQR frequency with pressure, the rate of which is positive and decreases with increasing pressure. In case of 3,5-dichloroanisole the value becomes negative in the higher range of pressure studied. The spin lattice relaxation time T1 in all the three compounds shows a weak dependence on pressure, indicating that the relaxation is mainly due to the torsional motions.
Relaxation of 121Sb NQR in Antimony Trichloride due to Raman Process
Authors: Okubo Noriaki , Igarashi Mutsuo 
Published: February 2015

Abstract
The spin-lattice relaxation times of 121Sb nuclear quadrupole resonance in SbCl3 have been measured from 4.2 K to the m. p., 346 K. The result is analyzed with a theory of the Raman process based on co­ valency and discussed in comparison with the previous result for Cl nuclei.
Investigation of Structural Questions on Europium Compounds by Means of 151 Eu Mössbauer Spectroscopy
Authors: Concas Giorgio , Congiu Francesco , Spano Giorgio , Bettinelli Marco , Speghini Adolfo , Flint Colin D. 
Published: February 2015

Abstract

151 Eu Mössbauer spectroscopy permits the determination of the symmetry of the site in which Eu is accommodated. It has been shown that the 151Sm F3 source can be considered a monochromatic source. This source was used to measure the line width of Eu3+ in a site with cubic symmetry, i. e. in a Cs2NaEuCl6 crystal. The isomer shift of commercial compounds used as standards (anhydrous EuF3 and EuS) was also measured. In the case of Cs2NaEu(N O2)6 hexanitritoelpasolite the trivalent europium ion is accommodated in a site with perfect cubic symmetry. In Eu(PO3)3 crystalline metaphosphate, the rare earth is located in a site which appears to be distorted with respect to cubic symmetry; this site has no threefold or fourfold symmetry axis.
Unorthodox Thoughts about Deformation, Elasticity, and Stress
Authors: Koenemann Falk H. 
Published: February 2015

Abstract
The nature of elastic deformation is examined in the light of the potential theory. The concepts and mathematical treatment of elasticity and the choice of equilibrium conditions are adopted from the mechanics of discrete bodies, e. g., celestial mechanics; they are not applicable to a change of state. By nature, elastic deformation is energetically a Poisson problem since the buildup of an elastic potential implies a change of the energetic state in the sense of thermodynamics. In the Euler-Cauchy theory, elasticity is treated as a Laplace problem, implying that no change of state occurs, and there is no clue in the Euler-Cauchy approach that it was ever considered as one. The Euler-Cauchy theory of stress is incompatible with the potential theory and with the nature of the problem; it is therefore wrong. The key point in the understanding of elasticity is the elastic potential.
Thermodynamics of Lead(II) Halide Complex Formation in Calcium Nitrate Tetrahydrate -Acetamide Melts
Authors: Gadzuric S. B. , Zsigrai I. J. , Nikolic R. M. 
Published: February 2015

Abstract
The complex formation between lead(II) ions and chloride and bromide ions in melts of C a(N 03) 2 • 4 H2O • αCH3CONH2 has been studied at different temperatures between 30 and 70 °C. The formation constants of the complexes PbX+ and PbX2 (X = Cl, Br) were determined from em f measurements by means of Ag/AgX electrodes. The dependence of the formation constants for PbCl+ on the solvent melt composition has been analysed. The thermodynamic parameters ΔH0
11 and ΔS0
11 for PbX+ complex formation have been estimated. The parameters are compared with the literature data for the same process in dilute aqueous solutions and in some hydrated and anhydrous salt melts.
Thermodynamic Characteristics of Samarium and Europium Chlorides in Molten Alkali Metal Chlorides
Authors: Novoselova Alena , Khokhlov Vladimir , Shishkin Vladimir 
Published: February 2015

Abstract
The formal standard redox potentials of samarium (III)/(II) (E*Sm
3+/ Sm2+) and europium (III)/(II) (E*Eu3+ /Eu2+) in molten alkali metal chlorides were measured potentiometrically against a reference chlorine electrode. The Gibbs energy changes and equilibrium constants for the reaction LnCl2(I) + ½ Cl2(g) ⇔ LnCl3(I) were calculated for the salt systems studied. The effect of the cationic composition of the melt-solvent on the above thermodynamic characteristics is also reported.
Experimental and Theoretical Determination of Electronic State Energies of Naphthanilides
Authors: Brozis M. , Heldt J. R. , Heldt J. 
Published: February 2015

Abstract
Experimental absorption spectra of a -and β-naphthanilide derivatives in the vapour phase and in MCH solution are interpreted on basis of calculations performed using the INDO/S-CI method. The ground state geometries have been optimised with the PM3 parameterisation method. The calculated values of the lowest triplet state T1 as well as energy differences of the T1 → Tn transitions have been compared with measured data determined from the phosphorescence and picosecond transient absorption spectra. For SO → Sn and T1 → Tn transitions, a good agreement is noticed between the experimental and calculated energy values. An additional band observed in the total luminescence spectrum at 77 K, is interpreted as due to the emission of the double H-bonded imidol dimer formed in the excited state. -PACS: 31.70 Dk, 33.50 Dg
When is a Statistical Operator Separable? -A Comparison of Different Definitions
Authors: Krüger Thomas 
Published: February 2015

Abstract
Quantum correlations are based on the non-separability of the total system ’s statistical operator. The notion of non-separability, on the other hand, is given with respect to the precise meaning of separability only. So it is a crucial task to define separability in terms of statistical operators. A recently proposed approach offers several advantages with respect to the usual definition. The von Neumann entropy S allows to develop a measure Ia/b of the relative non-separability of an operator pa with respect to another operator pb. This is a system im manent quantity of any property type as, e. g. spin or polarization. We compare the effect of the different approaches on S and Ia/b- Finally, the applicability of a comm on separability criterion will be checked.
Mixing Enthalpies of TbBr3-MBr Liquid Mixtures
Authors: Rycerz L. , Gaune-Escard M. 
Published: February 2015

Abstract
The molar enthalpies of mixing, Δmix Hm in the binary liquid systems TbBr3-MBr (M = Li, Na, K, Rb, Cs) have been m easured with a Calvet-type high-tem perature microcalorimeter over the entire composition range with an accuracy of about 6 %. Mixing of the two liquid components was achieved by using the “break-off am poule” technique. All the investigated systems show negative enthalpies of mixing with a minim um value of approxim ately -1.25, - 8 .3 , -17.0, - 2 0 . 0 and -22.5 kJ mol -1, for M = Li, Na, K, Rb and Cs, respectively. The mixing enthalpy in the TbBr3- LiBr system is positive in the TbBr3-rich region. For all the systems, the enthalpy minimum occurs at mole fraction xTbBr3 ≈ 0.3 - 0.4. The molar enthalpies of form ation Δ formHm (3MBr, TbBr3, 1) for M = Li, Na, K, Rb and Cs at 1113 K (arising from the reaction 3M Br(1) +TbBr3(1) = (3MBr, TbBr3) (1)) are found to be -4 .8 , -31.3, -63.3, -70.3 and -8 1 .2 kJ mol-1 , respectively. The leastsquares coefficients A, B, C, D and E in the equation λ (kJ mol-1) = A + B x + C x2 + Dx3 + Ex4, where A is an interaction param eter and x = xTbBr , are also reported.
An Explanation of the Removal of Metastability in Some Hydroacid Salts by Water Adsorption
Authors: Baranowski B. , Lundén A. 
Published: February 2015

Abstract
The metastability of some phases of CsHSO4 and RbH2PO4 is due to the volume decrease at an endothermic phase transition which "locks in" the metastability in question. Water adsorption, which removes these metastabilities, probably exerts a "wedge-like" force which expands the lattice spacing in the surface layer, thus facilitating the start of the phase transition. The induction time and the zeroth order kinetics of the transition in RbH2PO4 are exponential functions of the water activity applied.
Smectogenic Behaviour of 7O.6 at it's Phase Transition Temperature: A Computational Analysis Reprint request to
Authors: Prasad Ojha Durga , Kumar Devesh , Pisipati V. G. K. M. 
Published: February 2015

Abstract
A computational analysis has been carried out to determine the configurational preference of a pair of Ar-(4-n-heptyloxybenzylidine)-4-hexylaniline (70.6) molecules with respect to translatory and orien­ tational motions. The CNDO/2 method has been employed to evaluate the net atomic charge and atom ic dipole components at each atomic centre of the molecule. The configurational energy has been com­ puted using the modified Rayleigh-Schrödinger perturbation method. The obtained energies were used to calculate the probability of each configuration at phase transition temperature, using Maxwell-Boltz-mann's formula. The flexibility of various configurations has been studied in terms of variations of the probability due to small departures from the most probable configuration. The results are discussed in the light of experimental as well as other theoretical observations. The smectogenic character of the molecule has been correlated with the parameters introduced in this paper.
Quantum Multi-object Search Algorithm with the Availability of Partial Information
Authors: Chen Goong , Diao Zijian 
Published: February 2015

Abstract
Consider the unstructured search of an unknown number I of items in a large unsorted database of size N. The multi-object quantum search algorithm consists of two parts. The first part of the algorithm is to generalize Grover's single-object search algorithm to the multi-object case, and the second part is to solve a counting problem to determine l. In this paper we study the multi-object quantum search algorithm (in continuous time), but in a more structured way by taking into account the availability of partial information. The modeling of available partial information is done simply by the combination of several pre­scribed, possibly overlapping, information sets with varying weights to signify the reliability of each set. The associated statistics is estimated and the algorithm efficiency and complexity are analyzed. Our analysis shows that the search described here may not be more efficient than the unstructured (generalized) multi-object Grover search if there is "misplaced confidence". However, if the information sets have a "basic confidence" property in the sense that each information set contains at least one search item, then a quadratic speedup holds on a much smaller data space, which further expedites the quantum search for the first item.