Structure factors calculated from molecular wavefunctions. II. Analysis of the molecular charge distribution in diborane

The electron density distribution in the crystal of diborane has been determined using structure factors based on molecular densities. The libration-correction and third-cumulant terms have also been included in the expression for the temperature factor. The equilibrium r_e values for BH bond lengths obtained by this treatment are about 0.02Åshorter than the spectroscopic ones. A total librational motion of the diborane molecule is determined: the root-mean-square oscillations about inertial axis are 11.0° (8), 9.6° (5) and 7.2° (5), respectively. The dynamic theoretical deformation density shows a three-center BHB bond picture for the bridge structure.     

On the euler equation: Bi-Hamiltonian structure and integrals in involution

We propose a bi-Hamiltonian formulation of the Euler equation for the free n-dimensional rigid body moving about a fixed point. This formulation lives on the physical phase space so(n), and is different from the bi-Hamiltonian formulation on the extended phase space sl(n), considered previously in the literature. Using the bi-Hamiltonian structure on so(n), we construct new recursion schemes for the Mishchenko and Manakov integrals of motion.     

Reduction techniques for infinite-dimensional Hamiltonian systems: Some ideas and applications

In the language of tensor analysis on differentiable manifolds, we present a reduction method of integrability structures, and apply it to recover some well-known hierarchies of integrable nonlinear evolution equations.This research has been partially supported by the Italian Ministry of Public Education     

Polymeric Membranes Containing Phosphorus in the Chain for Solid Polymer Electrolytes

Abstract

Two new series of solid polymer electrolytes (SPEs) based on phosphorus containing (co)polyesters (PPE) and Lithium triflate were obtained. PPEs are composed of phosphonate moeties (cyclohexyldichlorophosphonate (CHDP)) as linking agent and two diols: PEG (6000) and poly(tetramethylene glycol) (PTMG) in PPE I, and PEG (6000) and 4,4′-cyclohexylidenebisphenol (bisphenol Z, BZ) in PPE II. Polycondensation was carried out in solution in the presence of triethylamine (TEA) as scavenger of HCl side product (PPE I–IIa) and in the absence of any acid acceptor (PPE I–IIb). The Limiting Oxygen Index (LOI) and thermal analysis were performed both on polymers and membranes. The ionic conductivity of SPE membranes based on PPE-salt complexes, with various salt concentrations, was investigated at different temperature and ionic transference numbers were determined. Optimum composition was obtained for the polymer which contains in structure only alkyl units and 15% Lithium triflate.     

Stability of 3He2 4He M and 3He3 4He M L = 0,1 Clusters

We have studied the stability of mixed ³He/⁴He clusters in L = 0 and L = 1 states by the diffusion Monte Carlo method, employing the Tang-Toennies-Yiu (TTY) He-He potential. The clusters ³He⁴He_M ( ) and ³He₂⁴He_M (L = 0, S = 0) are stable for M > 1, while to bind two ³He in a triplet state the minimum number of ⁴He is four. Considering clusters with three ³He, ³He₃⁴He₄ is the smallest stable system in the L = 1 state, while ³He₃⁴He₈ is the smallest stable system in the L = 0 state.     

A Nonlinear Problem Associated to the Motion of a Membrane

A nonlinear model associated to the motion of a membrane is considered as limit of a sequence of approximate models, for which a global existence and uniqueness theorem can be proved. The paper investigates the relationship between the solutions of the real and approximate models.     

Design of plasmonic nanoantennae for enhancing spontaneous emission

We apply two- and three-dimensional numerical calculations to study optical nanoantennae made of two coupled gold nanostructures, enclosing a single emitter in their gap. We show that, using structures manufacturable with today's nanotechnology, it is possible to increase the radiative decay rate by three orders of magnitude while keeping a quantum efficiency larger than 80% in the near-infrared regime. We examine the competition between the radiative and nonradiative processes in the presence of the antennae as a function of wavelength and antenna geometry. Our results hold great promise for improving the quantum efficiency of poor emitters such as silicon nanocrystals or carbon nanotubes.     

Synthesis,characterization of nanosized CoAl<Subscript>2</Subscript>O<Subscript>4</Subscript> and its electrocatalytic activity for enhanced sensing application

Nanosized cobalt aluminate (CoAl₂O₄) was prepared by thermolysis of heteronuclear coordination compound, namely [Al₂Co(C₂O₄)₄(OH₂)₆]. The synthesized precursor was characterized by chemical analysis, vibrational spectra and thermal analysis. The cobalt aluminate obtained after a heating treatment of the precursor at 700 °C was characterized by IR, XRD, TEM coupled with SAED measurements. Two types of carbon-based electrodes, glassy carbon and boron-doped diamond electrodes were decorated with the obtained cobalt aluminate in order to enhance the electroanalytical performance for the tetracycline (TC) detection in the aqueous solutions. Cyclic voltammetry technique was used to determine the effect of the nanosized CoAl₂O₄ on the electrochemical oxidation of TC and as consequence, for TC detection at both carbon-based electrodes. The obtained cobalt aluminate exhibited the electrocatalytic activity toward TC detection in direct relation with the type of the carbon substrate, which allowed enhancing the electroanalytical parameters of TC detection in the aqueous solution.     

A variational principle for the dynamic problem of linear coupled thermoelasticity

Summary A functional is constructed by whose stationarity the mixed problem for linear and dynamic thermoelasticity is obtained. In contrast with previous results[2], [4], [8], neither constrained variations nor previous transformations upon the equations of the problem are used. The unrestricted variational formulation is made possible by means of a convolutive bilinear form.

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Sommario Si costruisce un funzionale dalla cui stazionarietà si ricava il problema misto della termoelasticità lineare accoppiata. A differenza di precedenti risultati[2], [4], [8] non si ricorre né a variazioni bloccate né a preliminari trasformazioni del problema. La formulazione variazionale non ristretta è resa possibile dall'uso di una forma bilineare convolutiva.

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Work done in the sphere of activity of the Group for Mathematical Research of the (Italian) C.N.R.     

Fouling behavior of microstructured hollow fiber membranes in dead-end filtrations: critical flux determination and NMR imaging of particle deposition

The fouling behavior of microstructured hollow fibers was investigated in constant flux filtrations of colloidal silica and sodium alginate. It was observed that the fouling resistance increases faster with structured fibers than with round fibers. Reversibility of structured fibers' fouling was similar during silica filtrations and better in sodium alginate filtrations when compared with round fibers. The deposition of two different silica sols on the membranes was observed by NMR imaging. The sols had different particle size and solution ionic strength and showed different deposition behaviors. For the smaller particle-sized sol in deionized solution (Ludox-TMA), there was more deposition within the grooves of the structured fibers and much less on the fins. For the alkali-stabilized sol Bindzil 9950, which had larger particles, the deposition was homogeneous across the surface of the structured fiber, and the thickness of the deposit was similar to that on the round fiber. This difference between the deposition behavior of the two sols is explained by differences in the back diffusion, which creates concentration polarization layers with different resistances. The Ludox sol formed a thick polarization layer with very low resistance. The Bindzil sol formed a slightly thinner polarization layer; however, its resistance was much higher, of similar magnitude as the intrinsic membrane resistance. This high resistance of the polarization layer during the Bindzil sol filtration is considered to lead to quick flow regulation toward equalizing the resistance along the fiber surface. The Ludox particles were trapped at the bottom of the grooves as a result of reduced back diffusion. The fouling behavior in sodium alginate filtrations was explained by considering the size-dependent deposition within the broad alginate size distribution. The better reversibility of fouling in the structured fibers is thought to be the result of a looser deposit within the grooves, which is more easily removed than a compressed deposit on the round fibers.