bluuebunny/crossref_metadata_2025 huggingface dataset:
Interaction between a Line Soliton and a Y-Periodic Soliton in the (2+1)-dimensional Nizhnik-Novikov-Veselov Equation
Authors: Ruan Hang-yu , Chen Yi-xin
Published: February 2015

A variable separation approach is used to obtain exact solutions of the Nizhnik-Novikov- Veselov equation. Some exact solutions of this model are analysed to study the interaction between a line soliton and a y-periodic soliton. The interactions are classified into several types according to the phase shifts due to the collision. There are two types of singular interactions: One is the resonant interaction that generates one line soliton, while the other is the extremely repulsive or long-range interaction where two solitons interchange infinitely apart. Detailed behaviors of interactions are illustrated both analytically and graphically.
On Superposed Couple-stress Fluids in Porous Medium in Hydromagnetics The Use of Quantum-Chemical Semiempirical Methods to Calculate the Lattice Energies of Organic Molecular Crystals. Part II: The Lattice Energies of - and -Oxalic Acid (COOH)2
Authors: Sunil  , Sharmab R. C. , Chandel R. S.
Published: February 2015

The Rayleigh-Taylor instability of two supersposed couple-stress fluids of uniform densities in a porous medium in the presence of a uniform horizontal magnetic field is studied. For mathematical simplicity, the stability analysis is carried out for two highly viscous fluids of equal kinematic viscosity and equal couple-stress kinematic viscosity. A potentially stable configuration remains stable under certain conditions, and a potentially unstable configuration is stable under certain conditions. The magnetic field stabilizes a certain wave-number range k>k*, which is unstable in the absence of the magnetic field.
The Use of Quantum-Chemical Semiempirical Methods to Calculate the Lattice Energies of Organic Molecular Crystals. Part II: The Lattice Energies of α- and β-Oxalic Acid (COOH)2
Authors: Raabe Gerhard
Published: February 2015

The lattice energies (ΔE lat) of α- and β-oxalic acid ((COOH)2) have been calculated using a recently introduced semiempirical quantum-chemical procedure. Within the framework of this method the lattice energy (ΔE lat) is evaluated as the sum of the semiempirically calculated intermolecular dispersion (ΔEdis), induction (ΔEind), repulsion (ΔErep), and electrostatic energy (ΔEels). The lattice energies of the two polymorphs of oxalic acid obtained in this way correlate not only with the results of other calculations but also with the experimentally determined heats of sublimation in that the α-modification, which has a somewhat higher heat of sublimation, is slightly more stable than the β-polymorph. However, additional quantum-chemical calculations at the non-empirical ab initio level (e. g. ZPE+MP2(FC)/6-311++G**//MP2(FC)/6-311++G**) revealed that the absolute values of the lattice energies and the heats of sublimation are not directly comparable to each other because the structures of the (COOH)2 molecules in the crystal lattices of both polymorphs differ significantly from that of the most stable form of the free molecule in the gasphase. At about 4.3 kcal/mol the calculated energy difference between the structure of the molecule in the solid state and the energetically most favourable conformation of the free (COOH)2 molecule in the gasphase is much smaller than that in the recently described case of α-glycine (28±2 kcal/mol). However, even such a small difference might be the source of serious problems if the heats of sublimation are employed to fit parameters to be used in the optimization of crystal packings.
Calorimetric Investigation of NdI3-MI Liquid Systems (M = Li, Na, K, Rb, Cs)
Authors: Rycerz L. , Gaune-Escarda M.
Published: February 2015

The molar enthalpies of mixing, Δmix Hm, of the liquid alkali metal iodide - neodymium iodide binary systems have been measured over the whole composition range at 1068 K with an accuracy of about 6%. The apparatus used was a Calvet - type high - temperature microcalorimeter. In all the systems under investigation the enthalpies of mixing are negative, with minimum values close to −1.1, −4.8, −10.3, −16.2, and −20.0 kJ mol−1 for LiI-NdI3, NaI-NdI3, KI-NdI3, RbI-NdI3, and CsI-NdI3, respectively, at the mole fractions xNdI3 ⋍ 0.30 - 0.40 except the LiI-NdI3 system, where it is at the NdI3-rich compositions. The molar enthalpies of formation ΔformHm at 1068 K for M = Li, Na, K, Rb, and Cs, arising from the reaction 3 MI(l) + NdI3(l), are found to be −4.5, −17.5, −39.1, −59.9, and −73.3 kJmol−1, respectively They are compared with the formation enthalpies determined previously for the (3MCl, NdCl3) and (3MBr,NdBr3) liquid mixtures. These enthalpies become less negative with increase of the radius of the halide ion.
Thermodynamic Measurements on CH3CCl3, (CH3)2CBr2, and on nC20H42 at High Pressures
Authors: Würflinger Albert , Pardo Luis Carlos
Published: February 2015

1,1,1-Trichloroethane (CH3CCl3), 2,2-Dibromopropane ((CH3)2CBr2), and Eicosane (nC20H42), have been investigated with differential thermal analysis (DTA) under high pressure using compressed argon and helium as a pressure medium. In the case of the chemically reactive halogenated samples the measurements were performed in open DTA containers. It was found that compressed helium modified the phase boundaries much less than compressed argon. In the case of eicosane there was no reaction with the DTA containers, and the measurements performed in closed containers were well reproducible, independent of the pressurized gas used. Furthermore pVT measurements have been carried out in the neighbourhood of the melting region for CH3CCl3 and (CH3)2CBr2. The pVT measurements yield the volume change of melting, from which the enthalpy change is calculated with the aid of the Clausius-Clapeyron equation. The specific volumes of the solid phases below the melting point are compared with crystallographic data.
Phase Transitions, Hydrogen Bond and Crystal Dynamics of p-Methylbenzyl Alcohol as Studied by Single Crystal X-ray Diffraction and 2H NMR
Authors: Hashimoto Masao , Harada Michiko , Mizunoa Motohiro , Hamada Masanori , Ida Tomonori , Suhara Masahiko
Published: February 2015

The title compound (pMBA) was found to undergo a first-order phase transition at 211 K (Tc1). Another transition with subtle enthalpy change appeared at 172 K (Tc2). Crystal structure determinations at various temperatures revealed that the transition at Tc1 was accompanied by remarkable changes in the molecular conformations around the CH2-C and O-CH2 bonds and a reversal of the direction of the O-H O hydrogen bond. Experiments of 2H NMR were carried out on pMBA-d where the hydroxyl hydrogen of pMBA was selectively deuterated. Analyses of the 2H NMR spectra and the temperature dependence of T1 of the 2H NMR indicated occurrence of jumping motions of 2H between asymmetric potential wells at temperatures lower than Tc1
81Br NQR and 1H NMR of Guanidinium Hexabromoantimonate(V) [C(NH2)3]SbBr6: Phase Transition and Molecular Motion
Authors: Furukawa Yoshihiro , Terao Hiromitsu
Published: February 2015

Guanidinium hexabromoantimonate(V) [C(NH2)3]SbBr6 was prepared. It was black in color at room temperature and showed a tendency to turn yellow by loosing bromine in open air. Six 81Br NQRlines were observed at 77K.On heating, four of the six lines faded out around 200 K,while the remaining two lines could be observed up to room temperature. This temperature behavior suggests a preferential libration or reorientation around a pseudo C4 axis of the octahedral [SbBr6]- anion. DTA measurement revealed a small heat anomaly at Tc1 = 273 K (on heating), showing a thermal hysteresis, and a sharp and large anomaly at Tc2 = 314 K. The temperature dependence curve of 1H NMR T1 is characterized by a single minimum of 26 ms (32 MHz) near 280 K, which is assigned to the C3 reorientation of the planar [C(NH2)3]+ cations. Its activation energy ( a) is 43.3 kJ/mol
Molecular Motions in Halogen-Bridged One-Dimensional Pt Complexes, [PtII(en)2][PtIVX2(en)2](ClO4)4 (X = Cl, Br) Studied by 2H and 1H NMR
Authors: Kimura Noriyoshi , Hachisuka Toru , Nakano Yukitaka , Ikeda Ryuichi
Published: February 2015

2H and 1H NMR measurements were performed on crystalline [Pt(en)2][PtX2(en)2](ClO4)4 (X = Cl, Br), where the protonated and partially deuterated ethylenediamines (en’s), NH2(CH2)2NH2, NH2(CD2)2NH2 and ND2(CH2)2ND2 were used as ligands. Measurements of 2H and 1H NMR spin-lattice relaxation times showed the presence of motions of en chelate rings at the temperatures near the phase transitions, whereas broad 2H NMR spectra and the reported X-ray diffraction data showed no marked motions. These results were consistently explained by introducing the en puckering motion between highly asymmetric potential wells with an energy difference of 10 - 13 kJ mol-1. This difference was shown to be much larger than 2 - 5 kJ mol-1, reported for the iodo-complex, [Pt(en)2][PtI2(en)2](ClO4)4
Bromine and Antimony NQR of 4-Aminopyridinium Tetrabromoantimonate(III)
Authors: Niki Haruo , Yogi Mamoru , Tamanaha Mikako , Seto Urara , Hashimoto Masao , Terao Hiromitsu
Published: February 2015

The temperature dependences of T1 and T2 of 81Br and 121Sb NQR have been measured in order to study the phase transition at Tc = 224 K as well as the crystal dynamics in 4-aminopyridinium tetrabromoantimonate(III) (4-NH2PyHSbBr4). The temperature dependence of T1 of 81Br and 121Sb NQR follows the usual T2 law in the range from 80 to 120 K. T1 is dominated by fluctuations of the EFG at the Br and Sb nuclei due to lattice vibrations.

The T1 vs. 1/T curves in the region between about 120 and 140 K can be described by exponential curves. The activation energies of motions obtained from these curves are similar to those from proton NMR. The exponential changes of T1 of Br and Sb NQR are attributable to fluctuations caused by the thermal motion of 4-NH2PyH cations.

Echo signals of Br and SbNQRin the lowtemperature phase could not be detected at temperatures higher than 145 and 150 K, respectively, because the S/N ratios became poor owing to the very short T2. The echo signals could also not be detected at temperatures above Tc because of the short T2
Hydrogen Isotope Effect on the Temperature Dependence of the 35Cl-NQR Frequency in (NH4)2IrCl6
Authors: Kume Yoshio , Asaji Tetsuo
Published: February 2015

The 35Cl-NQRfrequencies and spin-lattice relaxation times of (NH4)2IrCl6 and (ND4)2IrCl6 were measured in the temperature range 4.2 - 300 K. It was confirmed that no phase transition takes place down to 4.2 K. The observed frequency at 4.2 K in (ND4)2IrCl6 was higher by 18 kHz than that in the non-deuterated analogue. This discrepancy was attributed to a difference between the lowest rotational states of the ammonium ions in these compounds. The energy separation between the ground state and excited state of rotational motion, in which N-H of the ammonium ion rotates among the three directions slightly apart from the triad axis, was estimated by fitting analysis to be 31 cm-1 and 93 cm-1 for (ND4)2IrCl6 and (NH4)2IrCl6, respectively. The activation energy of the reorientation of the ammonium ion among the four directions of the triad axis was estimated to be 6.9 and 7.6 kJ mol-1, respectively
The Nuclear Quadrupole Interaction of 204mPb in Cadmium Monitored by γ–γ –Perturbed Angular Correlations
Authors: Tröger W. , Dietrich M. , Araujo J. P. , Correia J. G. , Haas H.
Published: February 2015

For the first time the nuclear probe 204mPb was produced at the on-line isotope separator ISOLDE at CERN and used for time differential perturbed angular correlation experiments. The electric field gradient of 204mPb at room temperature in Cd metal was determined to be = 19(1) 1021 V/m2. Ab initio-calculations of the electric field gradient for the impurities Pt to Bi in cadmium were performed with the full-potential linearized augmented plane waves code WIEN97 to interpret this result. For Au, Hg and Pb, where experimental results are now available, these agree with the calculations within 10 %.
Quadrupole Moments of the 40Ca Core Plus One Nucleon Nuclei 41Sc and 41Ca
Authors: Minamisono T. , Matsuta K. , Minamisono K. , Kudo S. , Ogura M. , Fukuda S. , Sato K. , Mihara M. , Fukuda M. , Takeda S. , Zhu S.Y.
Published: February 2015

The electric-field-gradient (EFG) and anisotropic chemical shift of 45Sc(Iπ = 7/2- , stable) in TiO2 crystal were determined by detecting the FT-NMR of 45Sc(0.5 atm% of Ti in TiO2) doped in TiO2 crystal at a high field of 7.0 T and 9.4 T. Using the EFG, an old β-NQR spectrum of 41Sc was reanalyzed to obtain (41Sc)/ which was combined with the renewed (45Sc) = -(23.6 0.2) fm2 to obtain (41Sc; Iπ= 7/2- , T1/2 = 0.596 s) = (15.6±0.3) fm2. Also the atomic EFG in Ca was recalculated, using a finite-element multi configuration Hartree-Fock method to renew Q(43Ca). Finally using the known hyperfine constants of 41Ca, the (41Ca) value has been renewed
Coordination Studies of the Metal Center of Hemocyanin by 199mHg Nuclear Quadrupole Interaction
Authors: Tröger W. , Ctortecka B. , Faller P. , Decker H.
Published: February 2015

The nuclear quadrupole interaction of 199mHg monitored by time differential perturbed angular correlations of γ-rays was employed to investigate the binding of Hg(II) to the binuclear metal site in the copper protein hemocyanin Eurypelma californicum. The data indicate that Hg(II) occupies the two metal sites and alters the metal site geometry from a trigonal to a digonal coordination
Electron Spin Resonance of Gamma Irradiated Single Crystals of Methyl Glycinate Hydrochloride
Authors: Birey Mehmet
Published: February 2015

Two radicals, formed from methylglycinatehydrochloride, C3H8ClNO2, crystals on irradiation with 7 rays, have been identified as CH2ĊŌOCH3 and ĊŌOCH3.
Observable Solitonic Features of the Generalized Reaction Duffing Model
Authors: Tian Bo , Gao Yi-Tian
Published: February 2015

In engineering and physical sciences, solitons and nonlinear evolution equations are of current interest. To the generalized reaction Duffing model, we report several families of exact solitonic solutions, including shock waves and bell-shaped waves. Some of the observable solitonic features are pictured out.
Two-dimensional Exchange 35Cl NQR Spectroscopy of Chloral Hydrate
Authors: Sinyavsky N. , Mac̀kowiaka M. , Blümich B.
Published: February 2015

Two-dimensional exchange 35Cl NQR spectroscopy has been applied for studies of the CCl3- group reorientation processes in chloral hydrate. The experimental results are interpreted on the basis of the 2D-exchange NQR theory, which takes into account the off-resonance irradiation. The pulse-optimisation procedure, which is required by this theory, enabled the detection of the 2D-exchangeNQRspectrum andwas applied to the quantitative study of the exchange processes in chloral hydrate. A temperature dependent study of the exchange rate revealed two different activation processes in the temperature ranges from 240 to 295 K and from 295 to 310 K, respectively.
Thermodynamics of SmCl3 and TmCl3: Experimental Enthalpy of Fusion and Heat Capacity. Estimation of Thermodynamic Functions up to 1300K
Authors: Rycerz L. , Gaune-Escard M.
Published: February 2015

Heat capacities of solid SmCl3 and TmCl3 were measured by differential scanning calorimetry in the temperature range from 300 K up to the respective melting temperatures. The heat capacity of liquid SmCl3 was also investigated. These results were compared with literature data and fitted by a polynomial temperature dependence. The temperature coefficients were given. Additionally, the enthalpy of fusion of SmCl3 was measured. Furthermore, by combination of these results with the literature data on the entropy at 298.15 K, S0
m (LnCl3, s, 298.15 K) and the standard molar enthalpy of formation of ΔformH0
m (LnCl3, s, 298.15 K), the thermodynamic functions were calculated up to T = 1300 K.
Preliminary Studies of the Obtaining of Solid Metallic Cerium from Fluoride Melts
Authors: Constantin Virgil , Popescu Ana-Maria , Zuca Stefania
Published: February 2015

The present study deals with the obtaining of solid cerium by molten salt electrolysis of a 46.74 - 48.26 - 5wt% LiF-NaF-NaCeF4 mixture, in the temperature range 700 - 730 °C and with a current efficiency of ~ 75%.

For this purpose NaCeF4 was obtained, characterized and it’s cubic form was identified. The solubility and decomposition potential of this compound in the molten electrolyte 49.2 - 50.8% LiF-NaF was also studied.
Solvent Effect on the Electronic Polarizability of Benzonitrile
Authors: Alvarado Y. J. , Labarca P. H. , Cubillán N. , Karam A.
Published: February 2015

In this study, the static and dynamic electronic polarizability of benzonitrile is reported. This property was determined using refraction index measurements of neat benzonitrile and CCl4, THF, C6H12 and CH3CN diluted solutions. The real refractive index of pure benzonitrile was obtained by refractometry, FTIR transmission spectroscopy and Kramers-Kr¨onig transform. These results indicate that the vibrational contribution to the visible refraction is very small, and the electronic polarizabilities calculated with these values agree with reported values. In binary mixtures, the polarizability of benzonitrile was obtained with the refractometric method proposed by Singer and Garito at five frequencies to obtain the dispersion curve. The local field effects were tested within the Onsager and Lorentz local field approach. The static properties in each solvent was obtained by extrapolation of the Cauchy-type dispersion curve to zero frequency, which gave a monotonic increased as a function of the squared frequency. The polarizabilities obtained in this work agree well with theoretical and experimental data, reported by other authors. The static and dynamic electronic polarizability of benzonitrile was found to be little affected by the dielectric nature of the solvent, and the electric deformability is similar to that of the benzene molecule. The effect of the replacement of the C-H group by N in 4-cyano-pyridine and benzonitrile molecules is discussed.
Ignition of a Thermonuclear Detonation Wave in the Focus of Two Magnetically Insulated Transmission Lines
Authors: Winterberg F.
Published: February 2015

For the ignition of a thermonuclear detonation wave assisted by a strong magnetic field, it is proposed to use two concentrically nested magnetically insulated transmission lines, the inner one transmitting a high- voltage lower-current-, and the outer one a high-current lower-voltage- electromagnetic pulse drawn from two Marx generators. The concept has the potential of large thermonuclear gains with an input energy conceivably as small as 105 J.
UPS Study of Spirosilane
Authors: Novak Igor , Kovač Branka
Published: February 2015

The electronic structure of 2,7-dimethyl-5-silaspiro[4,4]nona-2,7-diene has been investigated by UV photoelectron spectroscopy (UPS). The analysis of the spectra has been performed by DFT and ROVGF calculations and comparison with the UPS spectra of related compounds. An unusual π-orbital degeneracy in this molecule of C2-symmetry was observed. The spiroconjugation is quenched, and the reasons are discussed.
35Cl NQR Spectra of Arylsulphonamides, N-Chloro and N,N-Dichloro Arylsulphonamides
Authors: Gowda B. Thimme , D’souza J. D. , Fuess Hartmut
Published: February 2015

The effect of substitution in the phenyl ring on the γ (35Cl NQR) of N-Cl bonds of the N-chloroand N,N-dichloro-arylsulphonamides has been studied and correlated. The correlation of 35Cl NQR spectra of both the N-chloro and N,N-dichloro-arylsulphonamides is exceedingly good, although there was no systematic variation in the frequencies with substituents in the phenyl ring. The effect of substitution on the C-35Cl NQR of the phenyl ring has also been correlated. The deviation here is also not systematic due to the fact that the chemically equivalent chlorine atoms may exhibit different NQR frequencies due to crystal field effect. Finally, γ (C - 35Cl NQR) of all the 4-chloro-1-substitutedbenzenes have been correlated through the line diagram.
Planck Mass Plasma Vacuum Conjecture
Authors: Winterberg F.
Published: February 2015

As an alternative to string field theories in R10 (or M theory in R11) with a large group and a very large number of possible vacuum states, we propose SU2 as the fundamental group, assuming that nature works like a computer with a binary number system. With SU2 isomorphic to SO3, the rotation group in R3, explains why R3 is the natural space. Planck’s conjecture that the fundamental equations of physics should contain as free parameters only the Planck length, mass and time, requires to replace differentials by rotation - invariant finite difference operators in R3. With SU2 as the fundamental group, there should be negative besides positive Planck masses, and the freedom in the sign of the Planck force permits to construct in a unique way a stable Planck mass plasma composed of equal numbers of positive and negative Planck mass particles, with each Planck length volume in the average occupied by one Planck mass particle, with Planck mass particles of equal sign repelling and those of opposite sign attracting each other by the Planck force over a Planck length. From the thusly constructed Planck mass plasma one can derive quantum mechanics and Lorentz invariance, the latter for small energies compared to the Planck energy. In its lowest state the Planck mass plasma has dilaton and quantized vortex states, with Maxwell’s and Einstein’s field equations derived from the antisymmetric and symmetric modes of a vortex sponge. In addition, the Planck mass plasma has excitonic quasiparticle states obeying Dirac’s equation with a maximum of four such states, and a mass formula of the lowest state in terms of the Planck mass, permitting to compute the value of the finestructure constant at the Planck length, in surprisingly good agreement with the empirical value.
Even-Odd Effect of 35Cl Quadrupole Coupling Constants in Solid n-Alkylammonium Chlorides (C5 - C10)
Authors: Honda H.
Published: February 2015

35Cl NMR spectra were measured using the highest-temperature solid phase of n-CxH(2x+1) NH3Cl and n-CxH(2x+1)ND3Cl (x=5−10). The observed quadrupole coupling constants (e2Qqh−1) decreased upon heating in this phase, and significant frequency differences of ca. 20 − 30 kHz were detected between the -NH3 and -ND3 analogs. In the low-temperature range of this phase, the observed e2Qqh−1 values for x = 8,10 were larger than those for x = 5,7, 9, which is attributable to the even-odd effect. Point-charge calculation was employed to explain this effect, in which the geometrical parameters and electric charge distributions of the cations were estimated using the B3LYP/6- 31G* and B3LYP/6-31+G** method, respectively. The results show that the double-layer width between the Cl− ions at the 2a and 4f sites strongly contributes to the e2Qqh−1 value.
Vibration Frequencies Shifts of Naphthalene and Anthracene as Caused by Different Molecular Charges
Authors: Abdullah Hassan H. , Kubba Rehab M. , Shanshal Muthana
Published: February 2015

Semi-empirical SCF-MO calculations were carried out for the naphthalene and anthracene radical cations and anions. For all ions D2h symmetry was obtained. All 3N-6 vibration frequencies for all species were calculated and assigned, applying the Herzberg convention. The valence assignment of the vibration modes was possible applying graphical pictures of each mode and the so called atomic partial participation (APP) values. Interesting relations between the frequencies of the ions were obtained, e. g. for the radical cation of naphthalene νsym(CHβ str.) ·+ > νasym(CHβ str.)·+ > νsym(CHα str.)·+ > νasym(CHα str.)·+, and for its anion νsym(CHα str.)·− > νasym(CHα str.)·− > νsym(CHβ str.)·− > νasym(CHβ str.)·−, as well as for both ions νsym ring (Cβ-Cβ ) str. > νasym ring Cα-Cβ) str. > νsym ring (C9-C10) str. Similar correlations were detected for the anthracene ions. Interionic correlations could be observed for the frequencies of similar modes for the ions and neutral molecules, e. g. for naphthalene νsym(CHβ str.)·+ >νsym(CHβ str.) >νsym (CHβ str.)·− and νsym(CHα str.)·+ >νsym(CHα str.) >νsym(CHα str.)·−. Generally the calculated frequencies for the radical anions were nearer to those of the neutral molecule than those of the radical cations.
Mean Amplitudes of Vibration of Some Octahedral MF6
– Anions
Authors: Baran Enrique J.
Published: February 2015

The mean amplitudes of vibration of the hexafluoroanions of the groups 5 and 15 of the Periodic System have been calculated from known spectroscopic data between 0 and 1000 K. Bond peculiarities of these compounds are discussed, and some comparisons with related species are made.
Defect Spectroscopy on Damp-Heat Treated ZnO/CdS/Cu(In,Ga)(S,Se)2/Mo Heterojunction Solar Cells
Authors: Deibel C. , Dyakonov V. , Parisi J.
Published: February 2015

The changes of defect characteristics induced by accelerated lifetime tests on solar cells of the heterostructure ZnO/CdS/Cu(In,Ga)(S,Se)2/Mo are investigated. Encapsulated modules were shown to be stable against water vapor and oxygen under outdoor conditions, whereas the fill factor and open-circuit voltage of non-encapsulated test cells are reduced after prolonged damp heat treatment in the laboratory, leading to a reduced energy conversion efficiency. We subjected non-encapsulated test cells to extended damp heat exposure at 85 ◦C ambient temperature and 85% relative humidity for various time periods (6 h, 24 h, 144 h, 294 h, and 438 h). In order to understand the origin of the pronounced changes of the cells, we applied temperature-dependent current-voltage and capacitance voltage measurements, admittance spectroscopy, and deep-level transient spectroscopy. We observed the presence of electronic defect states which show an increasing activation energy due to damp heat exposure. The corresponding attempt-to-escape frequency and activation energy of these defect states obey the Meyer-Neldel relation. We conclude that the response originates from an energetically continuous distribution of defect states in the vicinity of the CdS/chalcopyrite interface. The increase in activation energy indicates a reduced band bending at the Cu(In,Ga)(S,Se)2 surface.We also observed changes in the bulk defect spectra due to the damp-heat treatment. - PACS: 73.20.hb, 73.61.Le
Structure and Properties of [(CH2OH)3CNH3]H2AsO4
Authors: Waśkowska A. , Dacko S. , Czapla Z.
Published: February 2015

Crystals of [(CH2OH)3CNH3]H2AsO4 have been grown, and X-ray diffraction analysis has shown them to be monoclinic, with space group P21. A three-dimensional network of hydrogen bonds of the type O-H. . . O and N-H. . . O forms strong cation-cation and cation-anion linkages. Stabilizing the structure, they create favourable conditions in the crystal to be polar. The temperature dependent behaviour of the dielectric permittivity, measured along three crystal axes in the range 100 - 300 K, did not show any evidence for a phase transition, while the pyroelectric properties of the crystal confirmed the lack of a centre of symmetry.

These polar features locate [(CH2OH)3CNH3]H2AsO4 among the materials applicable to electrooptics and for the second harmonic generation.
A Theoretical Study of Substituted Cyclopentanones and their Enols
Authors: Al-Noeemat Meisa S. , Al-Ma’ani Reem A. , Khalil Salim M.
Published: February 2015

MINDO-Forces calculations with complete geometry optimization have been performed on cyclopentanone and its enol counter part, perfluorination of cyclop entanone and its enol counterpart and X-cyclopentanones and their X-enols, where X is NO2, CF3, CN, OH, NH2 and O−. It was found that ketone is more stable than its enol counterpart. Perfluorination destabilizes ketone on the expense of enol. These results agree with the experimental results and density functional theory calculations. All substituents are destabilizing except O− in the case of cyclopentanone. It was found that NO2 and CF3 behave as strong electron withdrawing groups, CN and NC show amphielectronic behavior, and the substituents OH,NH2 and O− behave as electron releasing groups with O− being strongest. Geometrical parameters, heats of formation, entropies, and Gibbs free energies are reported
Die Sonne, der Obelisk und die Ara Pacis Augustae/ The Sun, the Obelisk, and the Ara Pacis Augustae
Authors: Klemm Alfred
Published: February 2015

From the fact that Rome lies at 41.9° northern latitude, the distance of the ara pacis Augustae from the obelisk was 85 m, the length of the obelisk is 30m and its shadow did not reach the ara during the summer half and reached it, provided the sun did shine, daily during the winter half it is concluded that the ara was situated 18.45° north of the west-east axis, and the shadow reached the ara at 16 o’clock and 24 minutes central European winter time.
Solution to the King’s Problem in Prime Power Dimensions
Authors: Aravind P. K.
Published: February 2015

It is shown how to ascertain the values of a complete set of mutually complementary observables of a prime power degree of freedom by generalizing the solution in prime dimensions given by Englert and Aharonov [Phys. Lett. A284, 1 - 5 (2001)].
Molecular Organization in Langmuir Films of Dichroic Azo DyeLiquid Crystal Mixtures. II. Surface Potential Measurements
Authors: Martynski T. , Biadasz A. , Bauman D.
Published: February 2015

Two-component films of 4-octyl-4’-cyanobifenyl (8CB) and non-amphiphilic azo dye (1) at different molar fractions were studied at the air-water interface on the basis of the surface potentialmean molecular area dependence recorded simultaneously with the surface pressure-mean molecular area isotherm. Conventional Langmuir technique was used to form 1/8CB (guest-host) films during reduction and expansion of an area occupied by the molecules. From the surface potential value the effective dipole moment in the first monolayer formed on the water was calculated. Moreover, the number of dipole moments directed to the air with respect to those directed towards the water was estimated. A model of the microscopic polar ordering of the molecules in 1/8CB films at the air-water interface is proposed.
The Red-Edge Effects in Laurdan Solutions
Authors: Tomin V. I. , Heldt J.
Published: February 2015

The luminescence spectrum of laurdan in glycerol consists of two bands with maxima at 425 and 500 nm. The strong dependence of this spectrum on the energy of the excitation quanta is demonstrated. When, excited on the red-edge slope of the absorption band, it is investigated at various temperatures. The biggest red shift (about 10 nm) of λmax is found for the long wavelength band at low temperature, where the solvent forms a rigid matrix. A small shift, about 3 - 4 nm, and a change of the luminescence band shape occurs on increasing the temperature to 370 K. Simultaneously, intensity changes occur in the excitation spectra when the maximum intensity of the two emission bands is recorded. From the received data, the differential excitation spectrum has been determined. The additional absorption contributes to the luminescence of the short wavelength band. The deconvolution of the luminescence decay data obtained separately for the luminescence bands results in common components in the sub- and nanosecond time range with different participation. The experimental data testify the presence of an additional mechanism, responsible for the heterogeneity of the solution, which differs from the well-known solvent molecule reorientation. Torsion oscillation of the N(CH3)2 functional group in the laurdan molecule is necessary to take into account as well as the statistical properties of the laurdan solvate shells. The observed luminescence properties are explained taking into account the simultaneous existence of local-excited and charge transfer states in the solute molecules.
Structure and Phase Transition of [(CH2OH)3CNH3]2SiF6
Authors: Kosturek B. , Czapla Z. , Waskowska A.
Published: February 2015

Single crystals of (TRIS)2SiF6 were grown and characterised by X-ray analysis, differential scanning calorimetry (DSC) and optical investigations. They were bond to be trigonal, space group P3̅, with the unit cell dimensions a = 7.699(1), c = 7.818(2) Å . The SiF2-
6 anions, located in large cavities formed by hydrogen bonded cations, are strongly disordered at room temperature. The DSC measurements revealed a first-order phase transition at TC ≈ 177 K with a hysteresis of 4 K. The nature of the transition was confirmed by a sharp increase of the linear birefringence below TC. Optical observations under a polarizing microscope showed a domain structure of the low temperature phase, characteristic of ferroelastic materials
Terahertz Spectroscopy of Linear Triatomic CCC: High Precision Laboratory Measurement and Analysis of the Ro-Vibrational Bending Transitions
Authors: Gendriesch Ralf , Pehl Kai , Giesen Thomas , Winnewisser Gisbert , Lewen I. Frank
Published: February 2015

We report concise measurements of the bending vibration transition (0,11,0) ← (0,00,0) near 63.416529(40) cm−1 of the carbon cluster CCC in the electronic ground state (X1Σ+
g ). The ν2 vibration- rotation spectrum consists of P-, Q-, and R-branch transitions. A total of ten ro-vibrational transitions have been measured with the Cologne Sideband Spectrometer for Terahertz Applications, COSSTA. It is essentially a Backward Wave Oscillator (BWO) based, and frequency stabilized sideband spectrometer. The essential feature of COSSTA is the absolute frequency accuracy of the measurements. Absolute frequency calibration is better than 5 kHz at 2 THz, i. e. COSSTA reaches microwave accuracy. The band centre frequency was determined to be 1.901181506(162) THz: The derived molecular parameters are: (0,00,0) : B = 12908.242(142) MHz; D = 44.30(40) kHz; H = 4.068(184) Hz; (0,11,0) : B = 13262.946(109) MHz; D = 70.33(39) kHz; H = 7.71(38).
Word Design for Biomolecular Information Processing
Authors: Ackermann J. , Gast F.-U.
Published: February 2015

The design of DNA sequences plays a fundamental role for many biomolecular applications and is one of the most important theoretical tasks to fathom the potential of molecular information processing. Optimization strategies have been based on the model of stiff “digital” polymers by counting the number of base mismatches (Hamming distance and related distances). In this work we show the limitation of such a combinatorial approach because of the ability of DNA to build more complex structures. We develop a model platform to optimize word sets according to all possible secondary structures occurring for the relevant word-word interactions. The fidelity of the hybridization reactions can be improved significantly and as an example of a set of 24 words of 16-mers we show that the optimal set has unique physical properties, such as binding energy, melting temperature, and G+C content.
Symbolic Computation and Construction of Soliton-like Solutions of some Nonlinear Evolution Equations
Authors: Xuan Heng-Nong , Lia Biao
Published: February 2015

Based on the computerized symbolic computation system Maple and a Riccati equation, a new generalized Riccati equation expansion method for constructing non-travelling waves and coefficient functions’ soliton-like solutions of nonlinear evolution equations (NEEs) is presented by a general ansatz. Compared with most of the existing tanh methods, namely the extended tanh-function method, the modified extended tanh-function method and the generalized hyperbolic-function method, the proposed method is more powerful. By use of the method one can not only successfully recover the previously known formal solutions but also construct new and more general formal solutions for some NEEs. The cylindrical Korteweg-de Vries (CkdV) equation, a Potential Kadomstev-Petviashvili (PKP) equation, the two-dimensional KdV-Burgers equation are chosen to illustrate our method such that rich new families of exact solutions, including the non-travelling wave soliton-like solutions, singular soliton-like solutions, periodic form solutions are obtained. When taking arbitrary functions of the solutions as some special constants, the known travelling wave solutions of the PKP equation, two-dimensional KdV-Burgers equation can be recovered.
The Rotational Spectrum of Ketene Isotopomers with 18O and 13C Revisited
Authors: Guarnieri A. , Huckaufa A.
Published: February 2015

The pure rotational spectra of [18O]ketene, H2C=C18O, [1-13C]ketene, H2C=13CO, and [2-13C]ketene, H2
13C=CO, have been revisited in the frequency region 200 - 350 GHz in the ground vibrational state.

From more than 100 R-branch transitions for each isotopomer a set of rotational and centrifugal distortion constants could be derived using the Watson S-reduction formalism. The values obtained for the rotational constants B and C agree very well with results of former investigations. The agreement is worse with respect to the A constants, but our newly determined A values agree well with the corresponding values of the main species and the 17O isotopomer.
EPR of Gamma Irradiated Single Crystals of N-Acetyl- and N-Carbamyl-α-Aminoisobutyric Acid
Authors: Osmanoğlu Șemsettin , Bașkan M. Halim
Published: February 2015

The (CH3)2 ĊCOOH radical has been observed in the EPR spectra of γ-irradiated single crystals and powders of N-acetyl-α-aminoisobutyric acid and N-carbamyl-α-aminoisobutyric acid.
The Viscous Properties of Diols. I. The Homologous Series of 1,2- and 1,n-Alkanediols
Authors: Czechowski Grzegorz , Jadżyn Jan
Published: February 2015

The paper presents the results of viscosity measurements performed on 1,2-alkanediols, H(CH2)n−2CH(OH)CH2(OH), n = 2 : 12, and 1,n-alkanediols, HO(CH2)nOH, n = 2 : 10, as functions of the temperature. It is shown that the viscosity (at constant temperature) and activation energy of the viscosity show a quite different dependence on the length of the alkane chain in 1,2- and 1,n-alkanediols molecules.
The Viscous Properties of Diols. II. 1,2- and 1,5-Pentanediol in Water and 1-Pentanol Solutions
Authors: Czechowski Grzegorz , Jadżyn Jan
Published: February 2015

Viscosity measurements were performed for 1,2-pentanediol, CH3(CH2)2CH(OH)CH2(OH), and 1,5-pentanediol, HO(CH2)5OH, dissolved in water and 1-pentanol, in the whole range of concentration (x). The viscosity excess (ηE) of the solutions studied is negative with the exception of concentrated mixtures of the diols with water, where strong anomalies in the ηE(x) dependence are observed.
DTA and Dielectric Studies of a Substance with the Nematic, Smectic A, and Smectic C Polymorphism at Ambient and Elevated Pressures
Authors: Czub Joanna , Pawlus Sebastian , Sekuła Monika , Urban Stanisław , Würflinger Albert , Da̡browski Roman
Published: February 2015

For the first time the low frequency relaxation process in two smectic phases (smectic A and smectic C) was studied at elevated pressures with the aid of DTA and dielectric spectroscopy. The substance studied, 2-(4-hexyloxyphenyl)-5-octyl-pyrimidine (6OPB8 in short) exhibits the nematic (N) - SA - SC phase sequence. The p-T phase diagram was established with DTA. However, the SA - SC transition was not observed in the DTA, but could be detected by dielectric relaxation measurements. The dielectric relaxation time measured as function of temperature and pressure, τ∥(p,T), enabled us to calculate the activation volume, Δ#V =RT(∂lnτ /∂p)T, and activation enthalpy, Δ#H = R(∂lnτ /∂T−1)p. It was found that Δ#V(SA) > Δ#V(SC) and Δ#H(N) ≫ Δ#H(SA) > Δ#H(SC), indicating that the molecular rotations around the short axes are more feasible in the tilted SC than in the orthogonal SA phase.
Dielectric Properties of 4-methoxy-4’-cyanobiphenyl (1 OCB) in the Supercooled Isotropic and Nematic Phases
Authors: Urban Stanisław , Gestblom Bo , Pawlus Sebastian
Published: February 2015

Dielectric studies of 4-methoxy-4’-cyanobiphenyl (1 OCB) in the supercooled isotropic and nematic phases were performed with the aid of three set-ups covering the frequency range 10 kHz - 5 GHz. In the static measurements the nematic phase could be supercooled down to 25 K below the clearing point, whereas in the dynamic studies a 12 K range was covered in a single run. The relaxation times and activation enthalpies characterising the molecular rotations around the principal inertia moment axes were determined. The predictions of theories based on the assumption of the rod-like molecules are well applicable to the dielectric data obtained.
Construction And Test Of Thermostats And Twirlers For Molecular Rotations
Authors: Hess Siegfried
Published: February 2015

The equations of motion are coupled with a dynamical variable, referred to as twirler, which randomizes the angular momentum. The equations are time-reversal invariant, just as those for the standard Gaussian, Nosé-Hoover and configurational thermostats. The derivation of the basic equations is outlined. Test calculations are performed for the two-dimensional isotropic harmonic oscillator and for a nonlinear elastic dumbbell, used as a simple model to study properties of polymer molecules. Graphs of characteristic quantities and orbits, some of which are rather intriguing, are displayed. As applications, the rotational diffusion and the influence of a shear flow on the angular velocity and the deformation of the model polymer are analyzed.
On The Initial Value Problem And Exact Solutions For The Higher-Order Broer-Kaup Equations
Authors: Bai Chenglin
Published: February 2015

The Backlund transformation and exact solutions, especially the closed form of the solution for the initial value problem of the higher order Broer-Kaup (BK) systems in (1+1) and (2+1) dimensions, are obtained by using the extended homogeneous balance method. The method used here is simple and can be generalized to deal with other classes of nonlinear equations.
Orientation Of Tensorial Interactions Determined From Two-Dimensional Nutation Exchange Nqr And Nmr Powder Spectra
Authors: Sinyavsky Nicolay , Mackowiaka Mariusz
Published: February 2015

The method for determining the mutual orientation of molecular interaction tensors in powders is described. The technique is based on 2D nutation exchange NQR and NMR spectroscopy. It is shown that the 2D nutation exchange spectra exhibit characteristic ridges, which reflect the motional mechanism in a model-independent fashion. The angles through which the molecule rotates can be read from elliptical ridges in the 2D spectra. The 2D nutation exchange NMR and NQR powder patterns are calculated for spins I = 1 and I = 3/2 for different symmetry of reorienting molecular groups.
Influence Of The Irradiation Time On The Absorption And Emission Spectra Of P-Cyano-N,N-Dialkylanilines In Polar Solvents
Authors: Kawski A. , Kukliński B. , Bojarski P.
Published: February 2015

The effect of the time of irradiation with the excitation wavelength λexc on the absorption and emission spectra of p-cyano-N,N-dimethylaniline (CDMA), p-cyano-N,N-diethylaniline (CDEA) and N,N- dimethylaniline (DMA) in acetonitrile and in n-hexane, as well as the effect of high temperature is studied. It is found that after sufficiently long irradiation of CDMA and CDEA in acetonitrile the short wavelength SE band intensity strongly increases compared to that of the long wavelength LE band. This phenomenon is caused by the photolysis of CDMA and CDEA in polar solvents. In each case both the irradiation time and the delivery of suitable thermal energy leads to irreversible processes. Investigations of the λexc effect on the location and intensity distribution of emission bands have shown their independence of λexc ranging from 260 nm to 330 nm in the LE band. However, a pronounced effect of λexc on the intensity appears in the SE band. In this spectral region DMA molecules formed due to the photolysis of CDMA absorb strongly. Excitation at λexc = 340 - 360 nm in the dimeric absorption band leads to a new emission band overlapping the LE band, which indicates the presence of luminescing dimers.
Studies Of The Epr G Factors And Hyperfine Structure Constants For Yb3+ Ions In Single Crystals Of Zircon-Structure Orthophosphates
Authors: Dong Hui-Ning , Zheng Wen-Chen , Wu Shao-Yi , Tang Sheng
Published: February 2015

The EPR g factors g|| and g⊥ of Yb3+ and the hyperfine structure constants A|| and A⊥ of 171Yb3+ and 173Yb3+ in crystals of the zircon-structure orthophosphates YPO4, LuPO4, and ScPO4 are calculated from the calculation formulas of the EPR parameters for a 4f13 ion in tetragonal symmetry. In these formulas, the contributions to the EPR parameters from the J-mixing between the ground 2F7/2 and excited 2F5/2 states, the admixtures between the lowest Kramers doublet Γγ and the other 6 Kramers doublets (or irreducible representations) via the crystal-field and orbital angular momentum (or hyperfine structure) interactions and the covalency reduction effect are included. The calculated values agree with the observed ones. In the calculations, the superposition model is used to estimate the crystal-field parameters. It is found intrinsic parameters Ā(R0) that the superposition model with the same R0 for Yb3+ in various zircon-type compounds obtained by considering local lattice relaxation are not scattered as those obtained by using the structural data of pure zircon-type compounds. It appears that, in order to obtain suitable superposition model parameters, the local lattice relaxation should be taken in to account.
Physical Properties Of A New Type Of Molten Electrolytes, Zncl2-Dmso2
Authors: Shu Min-Fong , Hsu Hsin-Yi , Yang Chao-Chen
Published: February 2015

In the present work some physical properties of binary zinc chloride-dimethylsulfone (ZnCl2- DMSO2) melts were investigated; the phase diagram was determined by Differential Scanning Calorimeter (DSC) and Thermogravimetric Analyzer (TGA) analyses; the electric conductivity was measured using a direct-current computerized method. The conductivities of the melts increased with increasing temperature and DMSO2 content. There was a maximum of the conductivity at 40 mol% ZnCl2; the conductivity was 0.00423 S/cm at 110 ◦C. The density of all the melts decreased with increasing temperature and DMSO2 contents. The equivalent conductivities were given by Λ =κMmix/ρ, where Mmix is the mean equivalent weight. These equivalent conductivities were fitted by the Arrhenius equation, where the activation energies were 25.2, 34.6, 44.5, 53.7 kJ/mol for 40, 50, 60, 70 mol% ZnCl2, respectively.
Auto-B¨Acklund Transformations And Exact Solutions For The Generalized Two-Dimensional Korteweg-De Vries-Burgers-Type Equations And Burgers-Type Equations
Authors: Li Biao , Chen Yong , Zhang Hongqing
Published: February 2015

In this paper, based on the idea of the homogeneous balance method and with the help of Mathematica, we obtain a new auto-Bäcklund transformation for the generalized two-dimensional Kortewegde Vries-Burgers-type equation and a new auto-Bäcklund transformation for the generalized twodimensional Burgers-type equation by introducing two appropriate transformations. Then, based on these two auto-Bäcklund transformation, some exact solutions for these equations are derived. Some figures are given to show the properties of the solutions.
Calorimetric Investigation Of Liquid Gallium-Based Alloys
Authors: Kanibolotsky D. S. , Golovata N.V. , Bieloborodova O.A. , Lisnyak V.V.
Published: February 2015

In this work, enthalpies of mixing of binary liquid gallium-gadolinuim and gallium-silicon alloys have been measured by high-temperature isoperibolic calorimetry at 1760±5 K. Significant negative enthalpies of mixing have been found for Ga -Gd system, while these values are positive for Ga - Si melts.