Monte Carlo simulation of grain growth in polycrystalline materials

Understanding the kinetics of grain growth, under the influence of second phase (such as impurities, voids and bubbles) is fundamental to advances in the control of microstructural evolution. As a precursor to this objective, we have investigated the grain growth kinetics in a polycrystalline material using a standard Q-state Potts’ model under Monte Carlo settings. Based on physical reasoning, new modifications are suggested to circumvent some of the disadvantages in the basic Potts model. The efficacy of these modifications vis-à-vis the basic model is verified. The influence of second phase particles on the impurity loaded grain boundaries is investigated for the study of grain growth kinetics.     

Recoil128I atoms in iodine pentoxide under /n, γ/ process

An attempt js made to study the behaviour of recoil¹²⁸I atoms in neutron irradiated I₂O₅ at ambient temperature. The initial retention is found to be 44±2%. However, a substantial increase /57±2%/ in the value is observed upon heating the sample at 473 K for 1 h prior to irradiation. A kinetic study of post-recoil thermal annealing of neutron irradiated material is also presented. Effect of pre-heat treatment results in a decrease of rate constants and saturation retention values at respective temperatures while the E_act for the overall process remains almost unaltered.     

Polarized near-edge x-ray-absorption fine structure spectroscopy of C60-functionalized 11-amino-1-undecane thiol self-assembled monolayer: molecular orientation and evidence for C60 aggregation

Near-edge x-ray-absorption fine structure (NEXAFS) spectroscopy was adopted to probe the unoccupied electronic states of C60 anchored onto an organized assembly of 11-amino-1-undecane thiol on Au(111). The polarization dependence of the intensity of pi* resonance associated with C60 pi network revealed the self-assembled monolayer (SAM) system to be oriented with an average molecular tilt angle of 57 degrees with respect to the surface normal. Invoking the absence of solid-state band dispersion effects and in comparison to solid C60 and /or 1-ML C60/Au(111), the electronic structure of the resulting assembly was found dominated by spectral position shift and linewidth and intensity changes of the lowest unoccupied molecular orbital (LUMO), LUMO+1, and LUMO+2 orbitals. The latter implied hybridization between N Pz of -NH2 group of thiolate SAM and pi levels of C60, resulting in a nucleophilic addition with a change in the symmetry of C60 from Ih to C1 in the SAM. Occurrence of a new feature at 285.3 eV in the NEXAFS spectrum, assigned previously to pi* graphitic LUMO, signified the formation of aggregated clusters, (C60)n of C60 monomer. Low tunneling current scanning tunneling microscopy confirmed them to be spherical and stable aggregates with n approximately 5.     

Estimation of chromium in ores and beneficiated products: an ultrasonic approach

Cr(III) slowly forms a violet complex with EDTA at pH 3.5 +/- 0.2 under normal conditions. The complex formation can be catalyzed by irradiating the reacting mixture with ultrasonic waves. Quantitative formation of the complex was possible with ultrasonic waves of 15 W/cm(2) intensity within 7.5 min of sonication. This method may be successfully applied to the determination of chromium in ores and beneficiated products containing 20-60% Cr(2)O(3) without separating the analyte from the matrix elements.     

Donor–acceptor complexes in copolymerization. XLIX. Cationic polymerization of donor monomers in presence of polar solvents and acrylic monomers. A revised mechanism for polymerization of comonomer complexes

α-Methylstyrene (MS) and isobutyl vinyl ether (VE) readily polymerize, styrene (S) polymerizes to a small extent, and isobutylene (IB), butadiene (BD), and isoprene (IP) fail to polymerize in the presence of catalytic amounts of AlCl₃ when propionitrile, ethyl propionate, and methyl isobutyrate are used as reaction media. MS polymerizes readily and S polymerizes with difficulty in the presence of AlCl₃ to yield homopolymers when acrylonitrile (AN) is present and copolymers with ethyl acrylate (EA) and methyl methacrylate (MMA). VE readily homopolymerizes, while IB, BD, and IP fail to polymerize in the presence of AlCl₃ and the acrylic monomers. VE readily homopolymerizes, S and MS polymerize to a very small extent, and IB, BD, and IP do not polymerize in the presence of ethylaluminum sesquichloride (EASC) in polar solvents. VE readily homopolymerizes in the presence of EASC and the acrylic monomers. MS polymerizes to a small extent in the presence of EASC and the acrylic monomers to yield equimolar copolymers with EA and MMA and a mixture of cationic homopolymer and equimolar copolymer with AN. S yields equimolar copolymers in low yield in the presence of EASC and the acrylic monomers. IB, BD, and IP in the presence of EASC do not polymerize to any significant extent when EA is present, form AN-rich copolymers and yield poly(methyl methacrylate) in the presence of MMA. A revised mechanism is presented for the formation of cationic, radical, random, and alternating copolymers as well as alternating copolymer graft copolymers in the copolymerization of donor and acceptor monomers.     

Donor–acceptor complexes in copolymerization. XLIII. Cyclization of alternating and random styrene–(meth)acrylic ester copolymers

Equimolar alternating copolymers of styrene and methyl methacrylate (prepared with Et_1.5AlCl_1.5, SnCl₄, and ZnCl₂) as well as equimolar random copolymer were treated with polyphosphoric acid at 135°C. The extent of cyclization of the alternating copolymers was about 40%, independent of the cotacticity of the copolymer, and there was little or no crosslinking. The random copolymer underwent only 10% cyclization and considerable crosslinking. The extent of cyclization of the alternating copolymer of styrene and methyl acrylate (prepared with Et_1.5AlCl_1.5) was the same as that of the random copolymer and was lower than that of the corresponding methyl methacrylate copolymer. Both alternating and random copolymers underwent extensive crosslinking.     

Thermal decomposition of 2,3,5-triphenyl tetrazolium halochromate complexes

Thermal decomposition studies of 2,3,5-triphenyl tetrazolium halochromates have been carried out upto 1000°C at a linear heating rate of 10 deg·min^?1. The complexes undergo two stage decomposition. First one corresponds to the redox decomposition of the complex along with the loss of a phenyl halide molecule and 3/2 mol of oxygen. While, the second step corresponds to the oxidation of the formazan type structure formed in the first step. The first step decomposition follows diffusion controlled reaction mechanism in a sphere governed by the equationg(α)=[1?(1?α)^1/3]². Activation energy and pre-exponential factors have been determined by Coats-Redfern model and Dixit-Ray model. Activation energy decreases as the electronegativity of the halide ion decreases.     

Conformation of p-dimethylamino aza styryl dyes

Conformational studies on some p-dimethylamino β-aza and β-aza (with respect to the dimethylamino phenyl ring) styryl dyes derived from quinoline-4, quinoline-2, pyridine-4, pyridine-2, and benzothiazole-2 have been carried out using the quantum mechanical PCILO (perturbative configuration interaction using localized orbitals) method. These molecules may be considered as heterocyclic analogues of benzylidene anilines whose conformations have been studied extensively by both theoretical and experimental methods to explain the difference of their spectra from the isoelectronic benzylidene compounds. The results of the present studies show that the β-aza styryl dyes are nearly planar. In case of β-aza styryl dyes, although the phenyl ring is coplanar with the central atoms, there is a substantial twist of the heterocyclic ring. These results are explained in terms of CT -1 and CT -2 effects and are used as a possible explanation for the observed spectral and sensitization properties.     

Small-angle x-ray investigation of a densely packed micelle system in agave hybrid

Small-angle x-ray scattering methods were applied to calculate macromolecular parameters like specific inner surface (O/V), length of coherence (l_c), and the percentage of air present in agave hybrid, treating it as a densely packed colloidal system belonging to a general micelle system. The parameters were equal to O/V = 8.50 × 10^?6 Å^?1, l_c = 150 Å, and the percentage of air = 0.03. The Kratky camera with latest design was used for the experimental measurement. Because the sample agave ybrid is a natural fiber and a highly oriented system that is celluosic in character, the theories of Kratky and Porod have been used to evaluate these parameters.