Dynamics of the formation of two-dimensional ordered structures

The growth of ordered domains in lattice gas models, which occurs after the system is quenched from infinite temperature to a state below the critical temperatureT _c, is studied by Monte Carlo simulation. For a square lattice with repulsion between nearest and next-nearest neighbors, which in equilibrium exhibits fourfold degenerate (2×1) superstructures, the time-dependent energy E(t), domain size L(t), and structure functionS(q, t) are obtained, both for Glauber dynamics (no conservation law) and the case with conserved density (Kawasaki dynamics). At late times the energy excess and halfwidth of the structure factor decrease proportional tot ^–x, whileL(t) t ^x, where the exponent x=1/2 for Glauber dynamics and x1/3 for Kawasaki dynamics. In addition, the structure factor satisfies a scaling lawS(k,t)=t ^2xS(kt^x). The smaller exponent for the conserved density case is traced back to the excess density contained in the walls between ordered domains which must be redistributed during growth. Quenches toT>T _c, T=T_c (where we estimate dynamic critical exponents) andT=0 are also considered. In the latter case, the system becomes frozen in a glasslike domain pattern far from equilibrium when using Kawasaki dynamics. The generalization of our results to other lattices and structures also is briefly discussed.     

Effect of calcination temperature on the structure of vanadium phosphorus oxide materials and their catalytic activity in the decomposition of 2-propanol

The synthesis of vanadyl phosphate by reaction of an alcoholic solution of V₂O₅ and o-H₃PO₄ has been studied. The solids obtained were investigated by various physico-chemical techniques as in situ X-ray diffraction (XRD), thermogravimetric analysis (TGA), and differential thermal analysis (DTA) under inert atmosphere. The compounds have been further characterized by infrared and UV–Visible spectroscopies. The isopropanol conversion is carried out to evaluate the catalytic activity of the samples. The isopropanol conversion increases with the reaction temperature from 433 to 503 K for vanadyl phosphorus oxides calcined at a different temperature. However, the conversion attains 100% at 503 K, and the solid calcined at 973 K exhibits high selectivity towards propene (100% at 503 K).     

Modification of magnetic anisotropy in metallic glasses using high-energy ion beam irradiation

Heavy ion irradiation in the electronic stopping power region induces macroscopic dimensional change in metallic glasses and introduces magnetic anisotropy in some magnetic materials. The present work is on the irradiation study of ferromagnetic metallic glasses, where both dimensional change and modification of magnetic anisotropy are expected. Magnetic anisotropy was measured using Mössbauer spectroscopy of virgin and irradiated Fe₄₀Ni₄₀B₂₀ and Fe₄₀Ni₃₈Mo₄B₁₈ metallic glass ribbons. 90 MeV ¹²⁷I beam was used for the irradiations. Irradiation doses were 5×10¹³ and 7.5×10¹³ ions/cm². The relative intensity ratios D ₂₃ of the second and third lines of the Mössbauer spectra were measured to determine the magnetic anisotropy. The virgin samples of both the materials display in-plane magnetic anisotropy, i.e., the spins are oriented parallel to the ribbon plane. Irradiation is found to cause reduction in magnetic anisotropy. Near-complete randomization of magnetic moments is observed at high irradiation doses. Correlation is found between the residual stresses introduced by ion irradiation and the change in magnetic anisotropy.     

Effect of absorbed pump power on the quality of output beam from monolithic microchip lasers

The dependence of the beam propagation factor (M ² parameter) with the absorbed pump power in the case of monolithic microchip laser under face-cooled configuration is extensively studied. Our investigations show that the M ₂ parameter is related to the absorbed pump power through two parameters (α and β) whose values depend on the laser material properties and laser configuration. We have shown that one parameter arises due to the oscillation of higher order modes in the microchip cavity and the other parameter accounts for the spherical aberration associated with the thermal lens induced by the pump beam. Such dependency of M ² parameter with the absorbed pump power is experimentally verified for a face-cooled monolithic microchip laser based on Nd³⁺ -doped GdVO₄ crystal and the values of α and β parameters were estimated from the experimentally measured data points.     

Geological influence on the activity concentration of terrestrial radionuclides 226Ra, 232Th and 40K in the Jos Plateau,Nigeria

The Jos Plateau has been reported to have elevated levels of natural background radiation. A few earlier studies have measured the levels of natural radioactivity for specific locations in the area. Our interest is to investigate how geology of the study area influences the activity concentrations of natural radionuclides. Thus, the activity concentrations of terrestrial radionuclides in soil samples collected across the geological formations of the Jos Plateau were determined by gamma spectrometry technique. The mean activity concentrations of ²²⁶Ra, ²³²Th and ⁴⁰K were found to exceed their corresponding world reference values of 35, 40 and 400?Bq?kg^?1, respectively. Data were compared using statistical methods, analysis of variance (ANOVA) and post hoc tests. The results revealed in some instances significant influences of geological types on the activity concentrations in the area. The spatial distribution maps of activity concentrations of ²²⁶Ra, ²³²Th and ⁴⁰K were geostatistically interpolated by ordinary Kriging method using ArcGIS software.     

Metachronal propulsion of non-Newtonian viscoelastic mucus in an axisymmetric tube with ciliated walls

Cilia-induced flow of viscoelastic mucus through an idealized two-dimensional model of the human trachea is presented.The cilia motion is simulated by a metachronal wave pattern which enables the mobilization of highly viscous mucus even at nonzero Reynolds numbers.The viscoelastic mucus is analyzed with the upper convected Maxwell viscoelastic formulation which features a relaxation time and accurately captures normal stress generation in shear flows.The governing equations are transformed from fixed to wave(laboratory)frame with appropriate variables and resulting differential equations are perturbed about wave number.The trachea is treated as an axisymmetric ciliated tube.Radial and axial distributions in axial velocity are calculated via the regular perturbation method and pressure rise is computed with numerical integration using symbolic software MATHEMATICA^‘TM’.The influence of selected parameters which is cilia length,and Maxwell viscoelastic material parameter i.e.relaxation time for prescribed values of wave number are visualized graphically.Pressure rise is observed to increase considerably with elevation in both cilia length and relaxation time whereas the axial velocity is markedly decelerated.The simulations provide some insight into viscous-dominated cilia propulsion of rheological mucus and also serve as a benchmark for more advanced modeling.     

Measurement of στ product of solid state laser materials by an alternative method: Application to Nd3+ doped YVO4 crystal for 4 F 3/2→4 I 11/2 transition

In this paper an alternative approach for measurement of στ product for ⁴ F _3/2→⁴ I _11/2 transition of Nd³⁺ doped YVO₄ crystal is reported. In this method a microchip laser is formed by keeping a small piece of the sample in plane-plane resonator and a diode laser (808 nm) is used for pumping. The pump power induced thermal lensing effect is used to make the cavity stable. The cavity mode area is estimated by measuring the thermal lens focal length at the threshold and the average pump area is measured by Gaussian fit to the intensity profiles of the pump beam. The value of στ product of Nd:YVO₄ crystal obtained by this method is within 10% of the reported values. The advantage of this method is that it is a simple method for direct measurement of στ product of laser crystals.     

Low temperature survival of slender naiad (Najas flexilis) seeds

The response to drying and storage at -20 degrees C or in liquid nitrogen was studied in seeds of the freshwater aquatic plant Najas flexilis. The seeds of this species show some desiccation sensitivity, although post-harvest storage in water at 16 degrees C resulted in improvements in desiccation tolerance. There was 63% germination of seeds dried to 9.5% moisture content (30% RH) following this maturation period. Optimum moisture contents for seeds stored at -20 degrees C for 3 months and in liquid nitrogen for 1 week were ~11% and ~15%, respectively.     

Theoretical investigation of the molecular structure,vibrational spectra,and molecular docking of tramadol using density functional theory

The optimized molecular structures, harmonic vibrational wavenumbers, and the corresponding vibrational assignments of (1S,2S)-tramadol and (1R,2R)-tramadol are computationally examined using the B3LYP density functional theory method together with the standard 6–311++G(d,p) and def2-TVZP basis sets. The optimized structures show that phenolic rings of both 1R,2R and 1S,2S tramadol adopt planar geometry, which are slightly distorted due to the substitution at the meta-position; and the six-membered cyclohexane adopts a slightly distorted chair conformation. The 1S,2S enantiomer is energetically more favorable than 1R,2R with the energy differences of 1.32 and 1.03 kcal/mol obtained at B3LYP/6–311++G(d,p) and B3LYP/Def2-TVZP levels, respectively. The analysis of the binding pocket in the silico molecular docking with the m-opioid receptor shows that it originated two clusters with the 1S,2S enantiomer and one cluster with the 1R,2R enantiomer of tramadol. The results point to a more stable complex of the m-opioid receptor with the 1R,2R enantiomer of tramadol.     

Convergent synthesis of carbonic anhydrase inhibiting bi-heterocyclic benzamides: Structure–activity relationship and mechanistic explorations through enzyme inhibition,kinetics, and computational studies

By using a convergent methodology, a novel series of N-arylated 4-yl-benzamides containing a bi-heterocyclic thiazole–triazole core was synthesized, and the structures of these hybrid molecules, 9a–k , were corroborated through spectral analyses. The in vitro studies of these multifunctional molecules demonstrated their potent carbonic anhydrase inhibition relative to the standard used. The kinetics mechanism was exposed by Lineweaver–Burk plots, which revealed that 9j inhibited carbonic anhydrase non-competitively by forming an enzyme-inhibitor complex. The inhibition constants K_i calculated from Dixon plots for this compound was 1.2 μM. The computational study was also persuasive with the experimental results, and these molecules disclosed good results of all scoring functions and interactions, which suggested a good binding to carbonic anhydrase. So, it was predicted from the inferred results that these molecules might be considered as promising medicinal scaffolds for various diseases related to the uncontrolled production of this enzyme.