The Effect of Epoxidized Natural Rubber and Two Kinds of Organoclay upon Molecular Interaction,Structure and Mechanical Properties of (Styrene-Butadiene Rubber/Acrylonitrile-Butadiene Rubber/Organoclay) Nanocomposites

Epoxidized natural rubber (ENR50) and two different kinds of organoclay (C30B and C15A) were used in blends of styrene-butadiene rubber (SBR) and acrylonitrile butadiene rubber (NBR) and their effects upon interaction between phases, morphology, and mechanical properties of the blends were investigated. The compounds were characterized by means of Fourier transform infrared spectroscopy (FT-IR), X-ray diffraction (XRD), atomic force microscopy (AFM), field emission scanning electron microscopy (FE-SEM), and differential scanning calorimetry (DSC). The obtained results showed formation of hydrogen bonding between the compounds ingredients due to incorporation of C30B, especially in presence of ENR. AFM and FE-SEM analysis revealed good dispersion of the nanoparticles in the polymer matrix upon addition of ENR as well as better dispersion of C30B than C15A in the NBR phase. XRD results showed a greater expansion of the silicate layers by simultaneous use of organoclay and ENR Incorporation of organoclay alone or in combination with ENR in the blends caused shifting of the SBR T_g toward the NBR T_g. The tensile properties of the blends showed improvement by using nanoparticles in the presence of ENR.     

Electro-optic coefficient and wavelength dispersion in sillenite crystals

We report on the measurement of the electro-optic or Pockels coefficient of titanosillenite crystals and show that there is no sensible wavelength dispersion, at least in the explored 510–650 nm wavelength range. This result is in close agreement with a previous paper by Papazoglou et al.: Appl. Phys. B 65, 499–503 (1997) for titanosillenites but in contradiction with a recent paper by Efremidis et al.: Appl. Phys. B 95, 467–473 (2009) reporting on a large dispersion for sillenite crystals. We stress on the fact that photoinduced space-charge electrical polarization may be at the origin of a misleading apparent wavelength dependence of the electro-optic coefficient.     

Effect of annealing treatment on soft magnetic properties of Fe-6.5 wt% Si wide ribbons

The 25 mm wide ribbons of Fe-6.5 wt% Si alloy have been developed by melt spinning technique, showing sufficient ductility and white silver appearance. Two magnetic transitions take place at 676 and 760 °C due to the formation of B2 ordered phase and A2 disordered paramagnetic phase, respectively. The saturation magnetization of the ribbon is 17.5 kG under the applied field of 12 kG. The as-cast ribbons consist of disordered A2 structure with a low volume of B2 phases while the annealed microstructure comprises a dispersion of B2 domains in the disordered A2 matrix. The alloy shows the enhancement of the soft magnetic properties with a reduction in coercivity from 150 A/m in the as-cast state to 45 A/m in the annealed condition at 850 °C.     

Slowing down the light for delay lines implementation: Design and performance

Optical delay lines are key building blocks for all-optical signal processing. Photonic crystal structures can demonstrate efficient group velocity reduction, together with a wide-bandwidth and reduced high-order group velocity dispersion. Theses structures also offer the ability for 2D integration within photonic integrated circuits. This paper presents the performances of photonic crystal structures engineered for slowing down the light, and discuss the actual limitation encountered due to fabrication imperfections. To cite this article: A. Talneau, C. R. Physique 10 (2009).     

Electromagnetic wave interactions in a strong permanent magnetic field

The interaction of electromagnetic waves in a strong permanent magnetic field is considered in the frame of the parameterized nonlinear electrodynamics of a vacuum. The dispersion relations for normal modes are derived. As well, the effect of nonlinear corrections on ring-laser generation frequencies is calculated. Original Russian Text ? V.A. Sokolov, 2009, published in Vestnik Moskovskogo Universiteta. Fizika, 2009, No. 3, pp. 108–110.     

Titanium dioxide synthesized using titanium chloride: size effect study using Raman spectroscopy and photoluminescence

Titanium dioxide nanocrystals were prepared by the wet chemical method and characterized by X‐ray diffraction (XRD), transmission electron microscopy (TEM), Raman scattering (RS) and photoluminescence techniques. The XRD pattern shows the formation of single phase anatase structure of average sizes ∼7 nm (sample A) and ∼15 nm (sample B) for two samples. Additionally, TEM and RS were used to confirm the anatase crystal structure for both samples. The PL spectra show that the intensity of the sample A is more than that of sample B, which has been attributed to defect(s) and particle size variation. A modified phonon confinement model incorporating particle size distribution function and averaged dispersion curves for two most dispersive phonon branch (Γ‐X direction) have been used to interpret the size effect in Raman spectra. The obtained Raman peak shift and full width at half‐maximum agree well with the experimental data. Our observations suggest that the phonon confinement effects are responsible for a significant shift and broadening for the Raman peaks. Copyright © 2009 John Wiley & Sons, Ltd.     

Effect of clay silylation on curing and mechanical and thermal properties of unsaturated polyester/montmorillonite nanocomposites

This work focuses on the chemical modification of montmorillonite (MMT) (Cloisite® Na) with compatible silanes, vinyltriethoxysilane (CVTES) and γ-methacryloxypropyltrimethoxysilane (CMPS) in order to prevent agglomeration and to improve montmorillonite interaction with an unsaturated polyester resin matrix seeking to achieve a multifunctional composite. Clays were dispersed in the resin by mechanical stirring and sonication and the nanocomposites were prepared by resin transfer into a mold. The mechanical, morphological, thermal and flammability properties of the obtained composites were compared with those prepared using commercial Cloisite® 30B (C30B) and Cloisite® 15A (C15A) clays. Advantages of using silane-modified clays (CVTES and CMPS) as compared with organic-modified clays (C30B and C15A) can be summarized as similar flexural strength and linear burning rate but higher storage modulus and improved adhesion to the polyester resin with consequent higher thermal deflection temperature and reinforcement effectiveness at higher temperatures. However, organic modified clays showed better dispersion (tendency to exfoliate) and consequently delayed thermal volatilization due to the clay barrier effect.     

Vibrational properties of C20-based solids

The European Physical Journal B - The phonon dispersion relations and IR spectrum of a C20-based solid recently identified experimentally [Iqbal et&;nbsp;al. , Eur. Phys. J. B 31, 509 (2003)]...     

Slow light pulse propagation in dispersive media

We present a theoretical and numerical analysis of pulse propagation in a semiconductor photonic crystal waveguide with embedded quantum dots in a regime where the pulse is subjected to both waveguide and material dispersion. The group index and the transmission are investigated by finite-difference-time-domain Maxwell–Bloch simulations and compared to analytic results. For long pulses the group index (transmission) for the combined system is significantly enhanced (reduced) relative to slow light based on purely material or waveguide dispersion. Shorter pulses are strongly distorted and depending on parameters broadening or break-up of the pulse may be observed. The transition from linear to nonlinear pulse propagation is quantified in terms of the spectral width of the pulse. To cite this article: T.R. Nielsen et al., C. R. Physique 10 (2009).     

精确计算TATB分子间相互作用能并重新认识其作用本质

TATB炸药的钝感性质与其分子间强烈的相互作用密切相关,目前尚难以用实验方法直接准确地测定其分子间相互作用能。已发表的理论研究工作受当时计算方法和条件限制,计算结果误差较大、充满矛盾。本文用B3PW91-D3BJ/def2-TZVPP方法优化了TATB二聚体可能存在的六种构型的几何结构并作振动频率分析,发现仅有三种稳定构型,即氢键构型A,堆叠构型B和C,用MP2/def2-TZVPP方法重新优化了这三种构型的几何结构参数,并用于CCSD(T)/CBS方法计算,得到分子间相互作用能分别为A: -6.20,B: -15.45,C: -15.65 kcal/mol,CCSD(T)/CBS计算中发现构型B和C的高级校正项大约是分子间相互作用能的50%,是MP2方法不可能准确预测TATB二聚体堆叠构型分子间相互作用能的原因;本文还用新一代能量分解方法ALMO-EDA分析了TATB分子间相互作用本质,发现对于堆叠构型B和C,除了色散作用之外,静电吸引对决定TATB二聚体中的几何结构十分重要,TATB高能炸药良好的钝感性质起源于其分子间较强静电吸引的驱动和定向,使之形成稳定的堆叠结构,其稳定性来源于色散和静电的协同作用。     

Palladium clusters in nanoporous carbon samples: Magnetic properties

The magnetic properties of nanoporous carbon samples were studied. The samples were prepared from silicon and boron carbides and contained palladium clusters incorporated into pores. Electron spin resonance (ESR) studies over a wide temperature range (3–100 K) showed that the palladium clusters have a significant effect on the electrical and magnetic characteristics of composite samples. In particular, the ESR spectrum of samples with palladium has a narrow line whose intensity varies with temperature following the Curie law, which indicates the formation of an ensemble of localized spins. Therefore, the hole conductivity of the carbon skeleton is partially compensated. The ESR spectra of C(SiC): Pd have a ferromagnetic resonance line, which suggests that some Pd clusters in pores are magnetically ordered. This line is absent in C(B₄C)B: Pd samples. However, the small variation of the resonance frequencies with temperature indicates that the C(B₄C): Pd samples also contain small magnetic inclusions. Original Russian Text ? B.D. Shanina, A.M. Danishevskiĭ, A.I. Veynger, D.A. Kurdyukov, S.K. Gordeev, 2009, published in Fizika Tverdogo Tela, 2009, Vol. 51, No. 3, pp. 596–603.     

Investigation of the 13C(d,α)11B reaction mechanism at Ed = 15.3 MeV

The differential cross section of the ¹³C(d, α)¹¹B reaction at E _d = 15.3 MeV with the formation of ¹¹B nucleus in the ground and three low-lying excited states have been measured. The experimental data are compared with the results of calculations under the assumption of different reaction mechanisms: deuteron pick-up, ⁹Be-cluster exchange, two-step consecutive cluster transfer, and compound nucleus formation. Original Russian Text ? L.I. Galanina, N.S. Zelenskaya, I.A. Konyukhova, V.M. Lebedev, N.V. Orlova, A.V. Spassky, 2009, published in Izvestiya Rossiiskoi Akademii Nauk. Seriya Fizicheskaya, 2009, Vol. 73, No. 6, pp. 853–856.     

DFT and DFT-D studies on molecular structure of double-decker phthalocyaninato-terbium(III) complex

A molecular structure of a double-decker phthalocyaninato-terbium(III) anion (TbPc₂^?) is optimised by density functional theory (DFT) and DFT with a dispersion interaction (DFT-D) method. The DFT-D method such as B3LYP-D and B97-D functional sets estimates phthalocyaninato (Pc) ions to be planar although B3LYP and PBE1PBE make them concave. In addition, the planar structure corresponds to an experimental X-ray crystallographic result. On the other hand, an optimised geometry of Pc^2? dimer by B3LYP-D estimates the convex Pc^2? structure due to the dispersion interaction between outer aromatic rings. These results suggest the importance of the dispersion interaction for the structure of TbPc₂^?.     

Theoretical study of one‐ and two‐photon absorption properties of expanded donor–acceptor calix[4]arenes

Two types of donor(D)–acceptor(A) calix[4]arenes have been theoretically studied using DFT//B3LYP/6‐31G(d) method and ZINDO/CISD method. The calculations show that the substitution of C? C by the conjugation bridge C?C and N?N plays an important part in altering one‐photon absorption (OPA) and two‐photon absorption (TPA) properties. The maximum OPA wavelengths of all studied compounds are less than 400 nm, which means high transparency. The geometry of the calixarenes strongly influences the TPA properties of the studied compounds. In addition, the nitro derivatives have a wider TPA response range than other non‐nitro derivatives. The tetrasubstituted calix[4]arenes (type B calixarenes) have a larger TPA cross‐section values than the bisubstituted calix[4]arenes (type A calixarenes). Copyright © 2009 John Wiley & Sons, Ltd.     

Dispersion interactions in density‐functional theory

Density‐functional theory (DFT) allows for the calculation of many chemical properties with relative ease, thus making it extremely useful for the physical organic chemistry community to understand and focus on various experiments. However, density‐functional techniques have their limitations, including the ability to satisfactorily describe dispersion interactions. Given the ubiquitous nature of dispersion in chemical and biological systems, this is not a trivial matter. Recent advances in the development of DFT methods can treat dispersion. These include dispersion‐corrected DFT (using explicit, attractive dispersion terms), parameterized functionals, and dispersion‐correcting potentials, all of which can dramatically improve performance for dispersion‐bound species. In this perspective, we highlight the achievements made in modeling dispersion using DFT. We hope that this will provide valuable insight to both computational chemists and experimentalists, who aim to study physical processes driven by dispersion interactions. Copyright © 2009 John Wiley & Sons, Ltd.     

Theory of the evolution of 2D band in the Raman spectra of monolayer and bilayer graphene with laser excitation energy

A double‐resonance process gives rise to the 2D band in the Raman spectra of monolayer and bilayer graphene. Based on the electronic and vibrational dispersion energies of graphene, the wavenumbers of the 2D band were calculated under different laser excitation energies (from 1.0 to 4.4 eV). Calculated results are in good agreement with experimental data and reproduce the experimental dispersion slope of the 2D band very well. The calculated wavenumbers of the 2D band do not show a linear dependence on the laser excitation energies. Moreover, it is explained that the lowest wavenumber peak of the 2D band of the bilayer graphene, which is composed of four components, has the largest slope with laser excitation energy. Copyright © 2009 John Wiley & Sons, Ltd.     

Palladium clusters in nanoporous carbon samples: Structural properties

The structure of nanoporous carbon samples (prepared from silicon and boron carbides) with incorporated palladium clusters was studied. X-ray and electron diffraction studies show that most Pd clusters have an fcc lattice. Using small-angle X-ray scattering measurements, the metal cluster sizes are determined under certain assumptions. The sizes are not very close to the cluster sizes (4–14 nm) that are found from photomicrographs obtained using a transmission electron microscope (TEM). The difference is likely due to the local character of the TEM measurements. Apart from relatively coarse clusters of the sizes indicated above, the samples contain very small clusters, which are smaller in size than a micropore. Such small clusters are particularly large in number in C(SiC)B: Pd, where they are 0.5–0.7 nm in size. The content of small clusters in C(B₄C)B: Pd is substantially lower, and they are somewhat larger in size (1.2–1.6 nm). The possible reasons of the ferromagnetism observed in these samples are discussed. It is assumed that the magnetism may be due to the small clusters, which do not have cubic symmetry. Original Russian Text ? A.M. Danishevskiĭ, R.N. Kyutt, A.A. Sitnikova, B.D. Shanina, D.A. Kurdyukov, S.K. Gordeev, 2009, published in Fizika Tverdogo Tela, 2009, Vol. 51, No. 3, pp. 604–608.     

Precision model independent determination of |Vub| from B --> pilnu

A precision method for determining |V(ub)| using the full range in q(2) of B --> pilnu data is presented. At large q(2) the form factor is taken from unquenched lattice QCD, at q(2) = 0 we impose a model independent constraint obtained from B --> pipi using the soft-collinear effective theory, and the shape is constrained using QCD dispersion relations. We find |V(ub)| = (3.54 +/- 0.170 +/- 0.44) x 10(-3). With 5% experimental error and 12% theory error, this is competitive with inclusive methods. Theory error is dominated by the input points, with negligible uncertainty from the dispersion relations.     

Calculation of the thermodynamic properties of copper by molecular dynamics simulation

It is shown that the thermodynamic characteristics of a system can be accurately described using many-body potentials of the interatomic interaction in molecular dynamics calculations. Original Russian Text ? O.V. Stepanyuk, D.B. Alekseev, A.M. Saletskii, 2009, published in Vestnik Moskovskogo Universiteta. Fizika, 2009, No. 2, pp. 115–116.     

First principles lattice dynamical calculation of semiboride Be2B and its ternary alloys XBeB (X=Na, Mg, Al)

We present results of first principles total energy calculations of the structure, electronic and lattice dynamics for beryllium semiboride and its three ternary alloys using generalized gradient and local density approximations under the framework of density functional theory. The generalized gradient approximation is used for all compounds except MgBeB using the Perdew-Burke-Ernzehorf exchange correlation functional while local density approximations use the Perdew-Zunger ultrasoft exchange correlation functional. The calculated ground state structural parameters are in good agreement with those of experimental and previous theoretical studies. The electronic band structure calculations show that Be₂B may transform to a semiconductor after Al substitution. A linear response approach to density functional theory is used to calculate phonon dispersion curves and vibrational density of states. The phonon dispersion curves of Be₂B and AlBeB are positive indicating a dynamical stablility of the structure for these compounds. The phonon dispersion curves of NaBeB and MgBeB show the imaginary phonons throughout the Brillouin zone, which confirms dynamical instability as indicated in band structures for these alloys. We also present the partial phonon density of states for different species of Be₂B and AlBeB to bring out the details of the participation of different atoms in the total phonon density of state, particularly the role played by Al atom. The first time calculated phonon properties are clearly able to bring out the significant effect of isoelectronic substitution in Be₂B.