Computation of the infrared active modes in single-walled boron nitride nanotube bundles

In this work, the infrared active modes are computed for homogeneous bundles of single-walled boron nitride nanotubes (BBNNTs), using the so-called spectral moments method. The dependence of the wavenumber on these modes in terms of diameters, lengths, and numbers of tubes, is investigated. To this end, use is made of a Lennard-Jones potential for describing the van der Waals interactions between tubes in a bundle. We find that, for a finite homogeneous bundle, additional modes appear as a specific signature. Finally, these results are useful for the interpretation of the experimental infrared spectra of BBNNTs.     

Measurement of the Bs(0) lifetime using semileptonic decays

We report a measurement of the Bs(0) lifetime in the semileptonic decay channel Bs(0) --> Ds- mu+ nuX (and its charge conjugate), using approximately 0.4 fb(-1) of data collected with the D0 detector during 2002-2004. Using 5176 reconstructed Ds- mu+ signal events, we have measured the Bs(0) lifetime to be tau(Bs(0))=1.398+/-0.044(stat)(-0.025)(+0.028)(syst) ps. This is the most precise measurement of the Bs(0) lifetime to date.     

Search for resonant second generation slepton production at the Fermilab Tevatron

We present a search for supersymmetry in the R-parity violating resonant production and decay of smuons and muon sneutrinos in the channels mu-->chi(1)(0)mu, mu-->chi(2,3,4)(0)mu, and nu(mu)-->chi(1,2)(+/-)mu. We analyzed 0.38 fb(-1) of integrated luminosity collected between April 2002 and August 2004 with the D0 detector at the Fermilab Tevatron Collider. The observed number of events is in agreement with the standard model expectation, and we calculate 95% C.L. limits on the slepton production cross section times branching fraction to gaugino plus muon, as a function of slepton and gaugino masses. In the framework of minimal supergravity, we set limits on the coupling parameter lambda(211)('), extending significantly previous results obtained in Run I of the Tevatron and at the CERN LEP collider.     

Onset of pi(0) suppression studied in Cu+Cu collisions at sqrt S NN=22.4, 62.4, and 200 GeV

Neutral pion transverse momentum (p(T)) spectra at midrapidity (|y| less than or approximately 0.35) were measured in Cu+Cu collisions at sqrt[s(NN)]=22.4, 62.4, and 200 GeV. Relative to pi_(0) yields in p+p collisions scaled by the number of inelastic nucleon-nucleon collisions (N(coll) the pi_(0) yields for p(T) more than or approximately 2 GeV/c in central Cu+Cu collisions are suppressed at 62.4 and 200 GeV whereas an enhancement is observed at 22.4 GeV. A comparison with a jet-quenching model suggests that final state parton energy loss dominates in central Cu+Cu collisions at 62.4 and 200 GeV, while the enhancement at 22.4 GeV is consistent with nuclear modifications in the initial state alone.     

Mesomechanics of plastic deformation and fracture of partially crystalline polyethylene

From the standpoint of physical mesomechanics, we have investigated plastic deformation mechanisms and the mechanical properties of partially crystalline polyethylene. We show that from the very beginning, plastic deformation occurs at the mesoscopic level. Fracture is preceded by fragmentation of the material. The observed stages of the process of plastic deformation of polyethylene are qualitatively similar to the stages of this process for metallic materials. The effect of electron bombardment on the mechanical properties of polyethylene is explained by the size reduction in the mesoscopic substructure formed on plastic deformation. Tomsk Polytechnical University. Zhilin University, People’s Republic of China. Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 1, pp. 48–53, January, 1997.     

La résonance magnétique du 77Se dans des composés organiques

⁷⁷Se n.m.r. spectra of twenty-six organoselenium compounds, including some with an endocyclic selenium atom, have been recorded. Our measurements complete the scale of chemical shifts previously established by McFarlane. It seems difficult to define a range of chemical shifts which is characteristic of the valency state of selenium or of its endo- or exocyclic position. Some results are discussed qualitatively. In the case of selenolo[2,3-b]thiophene, evidence has been obtained for a ⁴J[Se, H] coupling across the sulphur atom.     

Structure électronique et stabilité thermique d'heterocycles appartenant à la serie de l'imidazole et du thiazole

Résumé La structure électronique de l'imidazole, du benzimidazole, du thiazole et du benzothiazole a été calculée par une méthode de champ self-consistant simplifiée tenant compte des électrons et . L'énergie d'arrachement d'un atome d'hydrogène fixé sur le noyau hétérocyclique a été évaluée de faÇon approximative, en vue d'interpréter la variation de stabilité observée dans les expériences de pyrolyse.

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The electronic structure of imidazole, benzimidazole, thiazole and benzothiazole has been calculated by a simplified LCAO-SCF method taking into account and electrons. Breacking energy for an hydrogen atom bounded to the heterocyclic ring is estimated by an approximated way and used for explaining changes of stability observed in pyrolysis experiments.

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Zusammenfassung Die Elektronenstruktur von Imidazol, Benzimidazol, Thiazol und Benzthiazol wurde mittels eines vereinfachten LCAO-SCF-Verfahrens unter Einschlu\ von - und -Elektronen berechnet. Dann wurde die Trennungsenergie für ein am Heteroring gebundenes H-Atom abgeschÄtzt und zur Interpretation der relativen StabilitÄt, wie sie bei Pyrolysen beobachtet wird, verwendet.

     

Density functional theory study of the hydrogen bond interaction between lactones, lactams, and methanol

The structure and relative stability of methanol complexes with various cyclic ketones, lactones, lactams, and N-methyl lactams from three- to seven-membered rings have been investigated using the density functional theory method. The geometries, harmonic frequencies, and energies were calculated at the B3LYP/6-311+G(d,p) level. Three stable structures, cis-a, cis-b, and trans, with respect to the ring oxygen (nitrogen) atom, were found to be local minima of the potential energy surface. For lactones and N-methyl lactams, the most stable structure is trans; it is stabilized, as in cyclic ketones, through the conventional hydrogen bond (HB) interaction between the basic carbonyl oxygen and the acidic methanolic hydrogen and an unconventional HB interaction between the methanolic oxygen and the CH hydrogen, in the alpha position of the carbonyl group. For unsubstituted lactams, the cis-a structure, stabilized through a HB interaction between the NH group and the methanol oxygen in addition to the conventional HB interaction, is the most stable. The topological properties of the electron density ratify the existence of conventional (N,O-H. . .O) and unconventional (C-H. . .O) hydrogen bonding. A good correlation was found between the HB distances and the electron density at the HB critical point. The unsubstituted lactams yield more stable complexes with methanol than N-methyl lactams, lactones, and cyclic ketones. In the most stable complexes, both components behave simultaneously as a HB donor and as a HB acceptor.     

Micro liquid chromatography coupled with evaporative light scattering detector at ambient and high temperature: optimization of the nebulization cell geometry

The recent developments in liquid chromatography (LC) are mainly dedicated to both system miniaturization (micro-, capillary-, and nano-LC) and analysis time decrease (fast-, and ultra-fast-LC). For the latter, several strategies can be used, and high temperature liquid chromatography (HTLC) seems very promising and easy to implement, especially in miniaturized system. In LC, the evaporative light scattering detector (ELSD) is considered an attractive alternative to conventional detector such as UV-vis due to its versatility and quasi-universality. Therefore, the compatibility of ELSD with micro-LC and micro-HTLC was investigated for several pharmaceutical compounds of interest. The nebulization process appeared to be the most critical parameter for performing the coupling and maintaining an efficient separation. Therefore, appropriate modifications in the nebulization cell geometry were brought to make ELSD fully compatible with micro-LC. The impact of optimized nebulization cell on chromatographic performance was evaluated in terms of efficiency and sensitivity. Finally, highly efficient, sensitive and fast separations of pharmaceutical drugs were performed with both techniques and the customized nebulization cell design.     

Optimization of the single-step synthesis of hybrid C(8) silica monoliths dedicated to nano-liquid chromatography and capillary electrochromatography

Hybrid silica monoliths functionalized with octyl groups and dedicated to chromatographic separations in the reversed-phase mode were directly synthesized within capillaries according to the protocol described by Yan et al. [L.J. Yan, Q.H. Zhang, Y.Q. Feng, W.B. Zhang, T. Li, L.H. Zhang, Y.K. Zhang, J. Chromatogr. A 1121 (2006) 92]. Although these monoliths allowed reaching high efficiencies in capillary electrochromatography (CEC), serious limitations prohibited their application in nano-liquid chromatography (nano-LC). Such limitations observed as poor performances in the nano-LC mode and the lack of reproducibility of the synthesis were related to the longitudinal morphological inhomogeneities of the hybrid material along the capillary. Thus, several modifications were conducted in the synthesis protocol in order to improve the resulting morphology of the monolith making it suitable for nano-LC separations. The influence of several critical parameters (such as the addition temperature of the basic catalyst and the hydrolysis duration) on the textural and chromatographic properties had been extensively studied. It was found that a decrease (i.e. 0 degrees C) of the temperature addition of the basic catalyst associated with a shorter hydrolysis duration (1h instead of 6h) allowed (i) delaying the gelation time and consequently facilitating the capillary filling step, (ii) increasing the structural homogeneity of the hybrid monoliths, i.e. their chromatographic performances in nano-liquid chromatography also (iii) greatly improving the reproducibility of the synthesis within the capillary without impairing the material's carbon load, i.e. the incorporation of the less hydrolysable C(8) precursor. The resulting hybrid monoliths afforded retention factors comparable to that previously obtained for C(18) grafted silica monoliths and efficiencies that are the best ever recorded in nano-LC with hybrid monoliths and that are close to the ones achieved with grafted silica monoliths. In fact, this modified protocol allowed a significant improvement of the performances in nano-LC which could be observed by the decrease of the mean value of H(min) going from 123 microm (Yan's protocol) to 24 microm (modified protocol) for a same length of capillary (l = 8.5 cm). In addition, the reproducibility of the synthesis was greatly improved through a factor six of reduction on the calculated standard deviation of these efficiencies. The high permeability and longitudinal homogeneity of the synthesized monolith allowed increasing the capillary length (for example, a 75-cm capillary was conveniently filled with hybrid silica monolith) and the column could be eluted at a very low backpressure leading to chromatographic performances up to 40,000 plates. Finally, the good efficiencies in the nano-LC mode combined with the excellent performances already present in the CEC mode led to fast (less than 1 min) and high efficient separations in the pressurized capillary electrochromatography (p-CEC) mode.