Pseudo Jahn-Teller origin of nonplanarity and rectangular-ring structure of tetrafluorocyclobutadiene

It is shown that the pseudo Jahn-Teller effect (PJTE) in combination with ab initio calculations explains the origin of instability of the planar configuration of tetrafluorocyclobutadiene, C(4)F(4), with respect to a puckered structure and square-to-rectangle distortion of the carbon ring, and rationalizes its difference from the planar-rectangular geometry of C(4)H(4) and nonplanar (puckered) structure of Si(4)H(4). The two types of instability and distortion of the high-symmetry D(4h) configuration in these systems emerge from the PJT coupling of the ground B(2g) state with the excited A(1g) term producing instability along the b(2g) coordinate (elongation of the carbon or silicon square ring), and with the excited E(g) term resulting in e(g) (puckering) distortion. A rhombic distortion b(1g) of the ring is also possible due to the coupling between excited A(1g) and B(1g) terms. For C(4)F(4), ab initio calculations of the energy profiles allowed us to evaluate the PJTE constants and to show that the two instabilities, square-to-tetragonal b(2g) and puckering e(g) coexist, thus explaining the origin of the observed geometry of this system in the ground state. The preferred cis-trans (e(g) type) puckering in C(4)F(4) versus trans-trans puckering (b(2u) distortion) in Si(4)H(4) follows from the differences in the energy gaps to their excited electronic E(g) and A(1u) terms causing different PJTE in these two cases.     

Two Kinds of Monoclinic-I Martensite and some Insight into the Microstructures they Form

By analysing the facet structure of the convex polytope generated by the twelve transformation strains of cubic to monoclinic-I martensite, we show that there are two different kinds of monoclinic-I martensite. These two kinds differ in the sign of a material parameter. While the symmetry properties of both kinds are the same, the geometrical structure of the set of recoverable strains is different. A key idea is to consider the convex polytope formed by the transformation strains and to study its facets. Another insight is to use invariant theory to exploit the fact that compatible cones are algebraic surfaces. (© 2012 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Hybrid theoretical,experimental and numerical study of vibration and buckling of composite shells with scatter in elastic moduli

Hybrid theoretical, experimental and numerical method is proposed for free vibration and buckling of composite shell with unavoidable scatter in elastic moduli. Based on the Goggin’s measurement techniques, the elastic moduli for material T300-QY8911 are measured, and a set of experimental points are obtained. The measurements of elastic moduli are quantified by either (1) the smallest ellipsoid and (2) the smallest four-dimensional uncertainty hyper-rectangle. Then uncertainty propagation in vibration and buckling problems of composite shell by ellipsoidal analysis and interval analysis are, respectively, studied from the theoretical standpoint. Comparison between these analyses is performed numerically.     

Strawberry Juice Powders: Effect of Spray-Drying Conditions on the Microencapsulation of Bioactive Components and Physicochemical Properties

The drying of fruit juices has advantages such as easy handling of powders, reduction in volume, and preservation of the characteristics of the fruit. Thus, in this work, the effect of the spray drying conditions of strawberry juice (SJ) with maltodextrin (MX) as a carrying agent on the microencapsulation of bioactive compounds and physicochemical properties was studied. The content of phenolic compounds and antioxidant activity showed higher values at low concentrations of MX, while the effect of drying temperature was negligible. The thermal characterization showed that the low molecular weight sugars in the juice decreased the glass transition temperature (Tg). The morphological analysis by scanning electron microscopy (SEM) indicated that at low concentrations of MX, the particles agglomerated, while at intermediate and high concentrations, the particles were observed as well separated. Through microstructural analysis by X-ray diffraction (XRD), the presence of amorphous state was confirmed in all the samples, which is beneficial for preventing chemical and biochemical reactions, and promoting the conservation of the microencapsulated bioactive compounds.     

Combination of structural reliability and interval analysis

In engineering applications, probabilistic reliability theory appears to be presently the most important method, however, in many cases precise probabilistic reliability theory cannot be considered as adequate and credible model of the real state of actual affairs. In this paper, we developed a hybrid of probabilistic and non-probabilistic reliability theory, which describes the structural uncertain parameters as interval variables when statistical data are found insufficient. By using the interval analysis, a new method for calculating the interval of the structural reliability as well as the reliability index is introduced in this paper, and the traditional probabilistic theory is incorporated with the interval analysis. Moreover, the new method preserves the useful part of the traditional probabilistic reliability theory, but removes the restriction of its strict requirement on data acquisition. Example is presented to demonstrate the feasibility and validity of the proposed theory.     

Analysis of the Solid-State Rearrangementof Hydrido-Alkynyl Ruthenium Complexesto their Vinylidene Tautomers

Summary.  The solid-state tautomerization of the hydrido-alkynyl derivatives [Cp ^*RuH(C&*CR)-(dippe)][BPh₄] (Cp^* = C₅Me₅; R = SiMe₃, Ph, H; dippe = 1,2-bis-(diisopropylphosphino)-ethane) to their vinylidene isomers [Cp ^*Ru*C*CHR(dippe)][BPh₄] was studied by IR spectroscopy. Characteristic isothermic αvs. t curves for each individual rearrangement process were recorded. Their shape, and hence the isomerization mechanism, depends strongly on the nature of the substituent R. The kinetic analysis of the above curves using the Avrami-Erofeev provided some mechanistic information about the isomerization process in the solid. Received July 7, 2000. Accepted August 29, 2000     

A sampling theorem on homogeneous manifolds

We consider a generalization of entire functions of spherical exponential type and Lagrangian splines on manifolds. An analog of the Paley-Wiener theorem is given. We also show that every spectral entire function on a manifold is uniquely determined by its values on some discrete sets of points.

The main result of the paper is a formula for reconstruction of spectral entire functions from their values on discrete sets using Lagrangian splines.

     

Anomalous change in the photoacoustic phase near superconducting transition in YBa2Cu3O7

Photoacoustic amplitude and phase measurements have been carried out near the superconducting transition temperature in the highT _csuperconductor YBa₂Cu₃O₇. In both the samples investigated, the photoacoustic phase undergoes an anomalous step-like decrease aroundT _c≈ 96 K and increases at lower temperatures. A clear temperature hysteresis for the phase change has been noticed. No anomalous variation has been observed in the amplitude values. Neither phase nor amplitude shows any anomaly in a non-superconducting sample of the same composition.