Theoretical estimation of the effect of minor elements on the solubility of oxygen in silicon melt

The effect of fourteen minor elements (Al, As, B, Bi, C, Ga, Ge, In, N, P, Pb, S, Sb and Sn) on the solubility of oxygen in silicon melt has been estimated using a recently developed theoretical equation, with only fundamental physical parameters such as hard sphere diameter, atomic volume and molar heat of solution at infinite dilution as inputs. The results are expressed in the form of interaction parameters. Although only limited experimental data are available for comparison, the theoretical approach appears to predict the correct sign, but underestimates the magnitude of the interaction between oxygen and alloying elements. The present theoretical approach is useful in making qualitative predications on the effect of minor elements on the solubility of oxygen in silicon melt, when direct measurements are not available.

Application of scaled particle theory to alkyl-aryl surfactants: a two zone model of micellar core

Scaled Particle Theory (SPT) has been applied to predict the total free energies of micellization of ionic as well as nonionic micellar systems containing an aryl ring. A modification of the previously developed model has been made, proposing a two-zone model of micellar core which corroborates with the structural information available for such systems. The results are in good agreement with experimental data and also confirm the dictating role of cavity forming free energies for such systems

Cu 2p core-level photoemission spectrum of Sr2CuO3

We measure the Cu 2p X-ray photoemission spectrum (XPS) of Sr2CuO3 and analyze it by means of exact diagonalization calculations for (CunO3n)(4n-) clusters. In Sr2CuO3, the intensity ratio of the 3d(y) satellite to the 3d(10)(L) under bar main line is 0.35-0.4, which is evidently smaller than that in the other high-T-c related cuprates. We ascribe it as the smaller charge-transfer energy between the Cu 3d and O 2p. The origin of the broad main-line of Sr2CuO3 is also discussed.

Electronic structure of early 3d-transition-metal oxides by analysis of the 2p core-level photoemission spectra

The electronic structures of a wide range of early transition-metal (TM) compounds, including Ti and V oxides with metal valences ranging from 2+ to 5+ and formal d-electron numbers ranging from 0 to 2, have been investigated by a configuration-interaction cluster model analysis of the core-level metal 2p x-ray photoemission spectra (XPS). Inelastic energy-loss backgrounds calculated from experimentally measured electron-energy-loss spectra (EELS) were subtracted from the XPS spectra to remove extrinsic loss features. Parameter values deduced for the charge-transfer energy Delta and the d-d Coulomb repulsion energy U are shown to continue the systematic trends established previously for the late TM compounds, giving support to a charge-transfer mechanism for the satellite structures. The early TM compounds are characterized by a large metal d-ligand p hybridization energy, resulting in strong covalency in these compounds. Values for Delta and U suggest that many early TM compounds should be reclassified as intermediate between the charge-transfer regime and the Mott-Hubbard regime.

Characterization of a Negative cis-Acting DNA Element Regulating the Transcription of CYP2B1/B2 Gene in Rat Liver

The region -160 to -127 nt of the upstream of CYP-2B1/B2 gene has been found to function as a negative cis-acting element on the basis of DNase-I footprint and gel mobility shift assays as well as cell-free transcriptional assays using Bal-31 mutants. A reciprocal relationship in the interaction of the negative and the recently characterized positive elements with their respective protein factors has been found under repressed and induced conditions of the gene. The negative element also harbors the core glucocorticoid responsive sequence, TGTCCT. It is concluded that the negative element mediates the repressed state of the gene under the uninduced condition and also mediates the repressive effect of dexamethasone, when given along with the inducer phenobarbitone in rats. Dexamethasone is able to antagonize the effects of phenobarbitone at as low a concentration as 100 mu g/kg body wt in these animals. (C) 1995 Academic Press,Inc.

The sputtering temperature of a cooling cylindrical rod without and with an insulated core in a two-fluid medium

Utilising Jones' method associated with the Wiener-Hopf technique, explicit solutions are obtained for the temperature distributions on the surface of a cylindrical rod without an insulated core as well as that inside a cylindrical rod with an insulated inner core when the rod, in either of the two cases, is allowed to enter, with a uniform speed, into two different layers of fluid with different cooling abilities. Simple expressions are derived for the values of the sputtering temperatures of the rod at the points of entry into the respective layers, assuming the upper layer of the fluid to be of finite depth and the lower of infinite extent. Both the problems are solved through a three-part Wiener-Hopf problem of special type and the numerical results under certain special circumstances are obtained and presented in tabular forms.

Synchrotron Study of the Dynamical Effects in the LVV Auger Transitions in the First-Row Transition Elements

The intensity ratio between L2-M45M45 and L3-M45M45 spectral features for both Fe and Co indicates significant tranfer of intensity from L2- to L3-M45M45 region due to Coster-Kronig L2-M45M45 transition. The L2-L3M45 transition can be suppressed by turning the photon energy between the L2 and L3 thresholds; however, the L3-M45M45 spectral shapes for Fe and Co do not change very significantly even at these photom energies unlike the cases of Ni, Cu and Zn, thus establishing that the M45-hole decays predominantly before the L3-hole Auger decay in the early transition elements in contrast to the late ones.

Study of Layering Procedures in Finite-Element Analysis of RC Flexural and Torsional Elements

A new postcracking formulation for concrete, along with both implicit and explicit layering procedures, is used in the analysis of reinforced-concrete (RC) flexural and torsional elements. The postcracking formulation accounts for tension stiffening in concrete along the rebar directions, compression softening in cracked concrete based on either stresses or strains, and aggregate interlock based on crack-confining normal stresses. Transverse shear stresses computed using the layering procedures are included in material model considerations that permit the development of inclined cracks through the RC cross section. Examples of a beam analyzed by both the layering techniques, a torsional element, and a column-slab connection region analyzed by the implicit layering procedure are presented here. The study highlights the primary advantages and disadvantages of each layering approach, identifying the class of problems where the application of either procedure is more suitable.

Synthesis, structure and properties of monomeric complexes obtained from the cleavage of a (?-oxo)bis(?-carboxylato) diruthenium(III) core

Reaction of [Ru2O(O(2)CR)(2)(MeCN)(4)(PPh(3))(2)](ClO4)(2) (1) with 1,2-diaminoethane (en) in MeOH-H2O yielded a mixture of products from which a diamagnetic ruthenium(II) complex [Ru(MeCN)(en)(2)(PPh(3))](ClO4)(2) (2) and a paramagnetic ruthenium(III) species [Ru(O(2)CR)(en)(2)(PPh(3))](BPh(4))(2) (3) (R = Ph, a; C6H4-p-Me, b; C6H4-p-OMe, c) were isolated and characterized. The crystal structure of complex 2, obtained by X-ray diffraction analysis, shows a cis arrangement of the unidentate ligands in this octahedral complex. Complex 3 displays an axial EPR spectrum. Complex 2 undergoes two successive irreversible metal-centred one-electron oxidation processes at 1.13 and 1.33 V vs SCE in MeCN-0.1 M [NBu(4)(n)]ClO4 at 50 mV s(-1). The mechanistic aspects of the core cleavage reactions in 1 are discussed.

Vortex sheet simulation of a plane �canonical� mixing layer

Discrete vortex simulations of the mixing layer carried out in the past have usually involved large induced velocity fluctuations, and thus demanded rather long time-averaging to obtain satisfactory values of Reynolds stresses and third-order moments. This difficulty has been traced here, in part, to the use of discrete vortices to model what in actuality are continuous vortex sheets. We propose here a novel two-dimensional vortex sheet technique for computing mixing layer flow in the limit of infinite Reynolds number. The method divides the vortex sheet into constant-strength linear elements, whose motions are computed using the Biot-Savart law. The downstream far-field is modelled by a steady vorticity distribution derived by application of conical similarity from the solution obtained in a finite computational domain. The boundary condition on the splitter plate is satisfied rigorously using a doublet sheet. The computed large-scale roll-up of the vortex sheet is qualitatively similar to experimentally obtained shadow-graphs of the plane turbulent mixing layer. The mean streamwise velocity profile and the growth rate agree well with experimental data. The presently computed Reynolds stresses and third-order moments are comparable with experimental and previous vortex-dynamical results, without using any external parameter (such as the vortex core-size) of the kind often used in the latter. The computed autocorrelations are qualitatively similar to experimental results along the top and bottom edges of the mixing layer, and show a well-defined periodicity along the centreline. The accuracy of the present computation is independently established by demonstrating negligibly small changes in the five invariants (including the Hamiltonian) in vortex dynamics.

Polymorphism in Opto-Electronic Materials with a Benzothiazole-fluorene Core: A Consequence of High Conformational Flexibility of pi-Conjugated Backbone and Alkyl Side Chains

Fluorene and its derivatives are well-known organic semiconducting materials in the field of opto-electronic devices because of their charge transport properties. Three new organic semiconducting materials, namely, 2,2'-((9,9-butyl-9H-fluorene-2,7-diyl)bis(4,1 phenylene))bisbenzod]thiazole, C4; 2,2'-((octyl-9H-fluorene-2,7-diyl)bis(4,1 phenylene))bisbenzod]thiazole, C8; and 2,2'-((9,9-dodecayl-9H-fluorene-2,7-diyl)bis(4,1 phenylene))bisbenzod]thiazole, C12 with a benzothiazole-fluorene backbone, were synthesized and characterized for their photophysical properties. A phenomenon of concomitant polymorphism has been investigated in the first two derivatives (C4 and C8) and has been analyzed systematically in terms of the packing characteristics involving pi ... pi interactions. The conformational flexibility of the pi-conjugated 2,2'-(fluorene-2,7-diyl)bis(4,1 phenylene)bisbenzod]thiazole backbone coupled with orientational freedom of the terminal alkyl chains were found to be the key factors responsible for these polymorphic modifications. Attempts to grow suitable crystals for single crystal X-ray diffraction of compound C12 were unsuccessful.

Nematogens with more flexible chains than aromatic rings in the core

Mesogens containing four rings in the main core can accommodate one terminal and two nearby lateral chains on each outside aromatic ring. These compounds containing six chains present an enantiotropic nematic range which is influenced by the rigidity of the links. The conformational behaviour of the first methyleneoxy group within the chains was investigated by one and two dimensional C-13 NMR. The sign of the jump in chemical shifts when entering the nematic phase indicates the folding of each lateral branch. Dipolar oscillations during cross-polarization contact provide the values of the bond order parameter. The two First lateral fragments do not behave in the same way, demonstrating the influence of the fragment along which the chain is back: folded.

On the characterisation of syntactic foam core sandwich composites for compressive properties

Sandwich structures, especially those with honeycomb and grid structures as the core material, are very commonly employed in aircraft structures. There is an increasing use of closed-pore rigid syntactic foams as core materials in sandwich constructions because they possess a number of favourable properties. The syntactic foams, owing to their structure and formation, behave differently under compression compared to other traditionally used core materials. In the present study, therefore, syntactic foam core sandwich constructions are evaluated for their behaviour under compression in both edgewise and flatwise orientations. Further, the work characterises the relative performance of two sets of sandwich materials, one containing glass-epoxy and the other, glass/carbon hybrid-epoxy skins. As non-standard geometry test specimens were involved, only a comparative evaluation was contemplated in this approach. The experiments indicate that the nature of the reinforcement fabric in the skin has a bearing on the test results in edgewise orientation. Thus, the tendency towards initiation of vertical crack in the central plane of the core material, which is a typical fracture event in this kind of material, was found to occur after a delay for the specimens containing the glass fabric in the skin. Attempts are made to establish the correlation between observations made on the test specimen visually during the course of testing and the post-compression microscopic examinations of the fracture features.

Synthetic studies towards novel terpenic natural products kelsoene and poduran: Construction of the complete 4-5-5-fused tricarbocyclic core

A common synthetic approach to the recently reported sesquiterpene kelsoene 1 and the tetraterpene poduran 5, bearing a novel tricyclo[6.2.0.0(2,6)]decane framework, from commercially available 1,5-COD and leading to the first construction of the carbocyclic core present in these natural products is delineated.