Applications of density functional theory methods in millimeter‐wave spectroscopy

Density functional theory (DFT), using the most common functionals, and ab initio quantum chemistry methods are used to calculate the rotational constants and dipole moments of the astrophysically important molecules HCN, CH₃CN, CH₃CNH⁺, HCCCN, and HCCNC. As far as millimeter‐wave spectroscopy is of interest the DFT methods performed well with most functionals, giving results within ±1% of experiments for rotational constants and ±3% for dipole moments. Analyzing the results obtained with all theoretical models, it may be concluded that the Becke's three‐parameter exchange functional and the gradient‐corrected functional of Lee, Yang, and Paar (B3LYP) and Becke's three‐parameter functional with Perdew–Wang correlational functional [B3PW91/6‐31G(d, p)] give the best performances. A detailed analysis of the electron correlation effects shows that HCCCN is more stable than is HCCNC, by 1.16 eV, with important contribution arising from triple excitations. This result is also compared with those obtained with DFT methods. Despite occasional difficulties, DFT with the currently available functionals are of great utility in quickly assessing spectroscopic parameters of astrophysical interest. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2003     

Asymptotic stability of semigroups associated with linear weak dissipative systems with memory

We study the asymptotic behavior of the solutions of a class of linear dissipative integral differential equations. We show in the abstract setting a necessary and sufficient condition to get an exponential decay of the solution. In the case of the lack of exponential decay, we find the polynomial rate of decay of the solution. Some examples are given.     

Preparation and microwave absorption properties of electroless Co-Ni-P coated strontium ferrite powder

A new type of Co-Ni-P coated strontium ferrite nanocomposite was prepared with electroless plating enhanced by ultrasonic wave at room temperature. The plating process was studied carefully. The morphology, crystal structure and microwave absorption properties of the Co-Ni-P coated powder were studied with field emission scanning electron microscopy (FE-SEM), X-ray diffraction (XRD), energy dispersive analysis of X-rays (EDX) and vector network analyzer. The results show that the strontium ferrite powder was successfully coated with Co-Ni-P alloy and possesses excellent microwave absorption properties. The maximum microwave loss of the composite powder reaches −44.12 dB. The bandwidth with the loss above −10 dB exceeds 13.8 GHz.     

Shape preservation regions for six-dimensional spaces

We analyze the critical length for design purposes of six-dimensional spaces invariant under translations and reflections containing the functions 1, cos t and sin t. These spaces also contain the first degree polynomials as well as trigonometric and/or hyperbolic functions. We identify the spaces whose critical length for design purposes is greater than 2π and find its maximum 4π. By a change of variables, two biparametric families of spaces arise. We call shape preservation region to the set of admissible parameters in order that the space has shape preserving representations for curves. We describe the shape preserving regions for both families. To our friend Mariano Gasca on occasion of his 60th birthday Research partially supported by the Spanish Research Grant MTM2006-03388, by Gobierno de Aragón and Fondo Social Europeo.     

On the concentration and determination of plutonium in natural waters by adsorption on MnO2 filters

A new method of analysis of the efficiency of four filters of MnO₂ in series which takes into account the reactions induced in plutonium by the sorbent is described. The system of differential equations describing the behaviour of plutonium in water as it passes through the filters is solved and the parameters of the filters are determined for a best fitting of the solutions corresponding to the experimental uncertainties. The method is checked by numerical simulation and then applied to water solutions with a known plutonium concentration and to some experimental results given by other authors. In all occassions the results are consistent with the possibility of determining the contents of plutonium in sea and continental waters with uncertainties of the order of 10%.     

Reactions on the dimethylphenylbenzacridinones. VI. Hydrogenation of ortho-nitrophenyl derivatives

Catalytic hydrogenation of o-nitrophenylbenz[a], benz[c], dibenz[a,h] and dibenz[a,g]acridinones using Pd/C as catalyst, at 60 psi of pressure, gave the hiterto unknown benzoquinoacridine N-oxides and benzo-pyranonaphthyridine N-oxides. The structure of all products was corroborated by ir, ¹H- and ¹³C-nmr and mass spectra data.     

Improvement of the properties of polyarylate reinforced with liquid crystalline polymers

Blends of polyarylate of bisphenol A, PAr, with two commercial main chain liquid crystalline polymers, Vectra A950 and Vectra B950, are studied. From dynamic viscoelastic measurements it is deduced that both systems (PAr/Vectra A950 and PAr/Vectra B950) are immiscible and scanning electron microscopy (SEM) micrographs show the presence of spherical domains of the liquid crystalline polymer when PAr constitutes the matrix. Extrusion capillary measurements reveal that, under conditions of temperature and shear rate similar to those of processing, the viscosity is reduced to approximately 10% of its value when the content of liquid crystalline polymer is only 20%. This great improvement of the rheological properties is observed in both PAr/Vectra A950 and PAr/Vectra B950 blends. The effect of draw ratio on Young's modulus for different compositions is also analyzed, pointing out the reinforcing action of both liquid crystalline polymers on polyarylate: for instance, 20% of Vectra B950 in the blend gives rise to a 700% increase of the modulus of fibres prepared at a draw ratio of 50. SEM of the extrudates reveals that the spherical domains are elongated at the entrance of the capillary giving rise to a microfibrillar morphology which is related to the excellent rheological and mechanical properties of the blends.