{X,Y}-Cyclacene Graphs with Next Nearest Neighbor Interactions

Eigensolutions of {X( = C,B,N),Y( = C,B,N)}-cyclacene graphs with next nearest neighbor (nnn) interactions have been obtained in analytical forms by adapting n-fold rotational symmetry followed by two-fold rotational symmetry (or a plane of symmetry). Expressions of eigensolution indicate the subspectral relationship among such cyclacenes with an even number of hexagonal rings e.g., eigenvalues of {X,Y}-di-cyclacene are found in the eigenspectra of all such even cyclacenes. Total π-electron energies and highest occupied molecular orbital and lowest unoccupied molecular orbital (HOMO–LUMO) gaps are calculated using the analytical expressions obtained and are found to vary negligibly with the variation of nnn interactions in such cyclacenes. Total π-electron energy is found to increase due to increase in restriction intensity of nnn interactions, whereas the HOMO–LUMO gap of polyacenecs having the even number of hexagonal rings and with one electron at each site (atom) decreases with increase in the restriction intensity since such systems contain degenerate half-filled HOMO (bonding or nonbonding) that are much more vulnerable for perturbations imposed through nnn interactions.     

Impact of adhesive ingredients on adhesion between rubber and brass-plated steel wire in tire

Proficiency on underlying mechanism of rubber-metal adhesion has been increased significantly in the last few decades. Researchers have investigated the effect of various ingredients, such as hexamethoxymethyl melamine, resorcinol, cobalt stearate, and silica, on rubber-metal interface. The role of each ingredient on rubber-metal interfacial adhesion is still a subject of scrutiny. In this article, a typical belt skim compound of truck radial tire is selected and the effect of each adhesive ingredient on adhesion strength is explored. Out of these ingredients, the effect of cobalt stearate is found noteworthy. It has improved adhesion strength by 12% (without aging) and by 11% (humid-aged), respectively, over control compound. For detailed understanding of the effect of cobalt stearate on adhesion, scanning electron microscopy and energy dispersive spectroscopy are utilized to ascertain the rubber coverage and distribution of elements. X-ray photoelectron spectroscopy results helped us to understand the impact of Cu_XS layer depth on rubber-metal adhesion. The depth profile of the Cu_XS layer was found to be one of the dominant factors of rubber-metal adhesion retention. Thus, this study has made an attempt to find the impact of different adhesive ingredients on the formation of Cu_XS layer depth at rubber-metal interface and establish a correlation with adhesion strength simultaneously.     

Kinetic analysis of magnesium aluminate spinel formation: Effect of MgO:Al2O3 ratio and titania dopant

The mechanistic pathway of MgO-Al₂O₃ reaction in solid state to form MgAl₂O₄ spinel was investigated to correlate the kinetic parameters with ratio of reactants (MgO:Al₂O₃) and with the presence of a doping agent, TiO₂. The time-temperature-expansion data of oxide compacts was analyzed using several model free analyses and model based (linear and non-linear) kinetic algorithms. These indicated that spinel formation process can be best described by single step with n-dimensional Avrami equation for every MgO:Al₂O₃ ratio, irrespective of titania dopant. The activation energy (E_a) of the process was proportional to % spinel formed in each system and validated with quantitative XRD analysis. The higher value of Avrami coefficient (n) in 90 wt% Al₂O₃ compositions has been explained with geometric considerations of powder packing. Incorporations of 1% TiO₂ in the MgO: Al₂O₃ oxide compact did not markedly affect the reaction model, frequency factor and Activation energy.     

Hamiltonian of a Slightly Asymmetric Molecules with a Three Fold Internal Rotor and Its Applications to Optically Pumped FIR Lasers: Theoretical Aspects

In this paper, a Model of the Hamiltonian function is reviewed for the slightly asymmetric class of molecules, which is the most successful so far, according to our present knowledge. This model does not have the redundancy problem suffered by previous models. The observed frequencies are calculated to within experimental accuracy. In our subsequent papers we will show the application of this model for the prediction and quantum number assignments of optically pumped far infrared lasers and thereby increasing the possibility of new lines in the region of the spectrum which severely lacks enough monochromatic sources. We will also show that this model is capable of calculating even MMW transitions for the second excited state of methanol. All the previous models consider transitions up to the first excited torsional state.     

Binding free energy calculations of galectin-3-ligand interactions

Galectins show remarkable binding specificity towards ß-galactosides.A recently developed method for calculating binding free energiesbetween a protein and its substrates has been used to evaluatethe binding specificity of galectin-3. Five disaccharides anda tetrasaccharide were used as the substrates. The calculatedbinding free energies agree quite well with the experimentaldata and the ranking of binding affinities is well reproduced.For all the six protein–ligand complexes it was observedthat electrostatic interactions oppose binding whereas the non-polarcontributions drive complex formation. The observed bindingspecificity of galectin-3 for galactosides rather than glucosidesis discussed in light of our results.     

Adaptive cell division for ray tracing

In ray tracing the two most commonly used data structures are the octree and uniform cell division. The octree structure allows efficient adaptive subdivision of space, while taking care of the spatial coherence of the objects in it; however, the tree structure locating the next node in the path of a ray is complex and time consuming. The cell structure, on the other hand, can be stored in a three-dimensional array, and each cell can be efficiently accessed by specifying three indices. However, such a uniform cell division does not take care of object coherence. The proposed data structure combines the positive features of the above data structures while minimising their disadvantages. The entire object space is implicitly assumed to be a three-dimensional grid of cells. Initially, the entire object space is a single voxel which later undergoes “adaptive cell division.” But, unlike in the octree structure, where each voxel is divided exactly at the middle of each dimension, in adaptive cell division, each voxel is divided at the nearest cell boundary. The result is that each voxel contains an integral number of cells along each axis. Corresponding to the implicit cell division we maintain a three-dimensional array, with each array element containing the voxel number which is used to index into the voxel array. The voxel array is used to store information about the structure of each voxel, in particular, the objects in each voxel. While a ray moves from one voxel to another we always keep track of the cell through which the ray is currently passing. Since only arrays are involved in accessing the next voxel in the path of the ray, the operation is very efficient.     

Analysis of supersaturation and nucleation in a moving solution droplet with flowing supercritical carbon dioxide

A supercritical antisolvent (SAS) process is employed for production of solid nanoparticles from atomized droplets of dilute solution in a flowing supercritical carbon dioxide (SC CO₂) stream by attaining extremely high, very rapid, and uniform supersaturation. This is facilitated by a two‐way mass transfer of CO₂ and solvent, to and from the droplet respectively, rendering rapid reduction in equilibrium solubility of the solid solute in the ternary solution. The present work analyses the degree of supersaturation and nucleation kinetics in a single droplet of cholesterol solution in acetone during its flight in a flowing SC CO₂ stream. Both temperature and composition are assumed to be uniform within the droplet, and their variations with time are calculated by balancing the heat and mass transfer fluxes to and from the droplet. The equilibrium solubility of cholesterol with CO₂ dissolution has been predicted as being directly proportional to the Partial Molar Volume Fraction (PMVF) of acetone in the binary (CO₂–acetone) system. The degree of supersaturation has been simulated up to the time required to attain almost zero cholesterol solubility in the droplet for evaluating the rate of nucleation and the size of the stable critical nuclei formed. The effects of process parameters have been analysed in the pressure range of 7.1–35.0 MPa, temperature range of 313–333 K, SC CO₂ flow rate of 0.1136–1.136 mol s^?1, the ratio of the volumetric flow rates of CO₂‐to‐solution in the range of 100–1000, and the initial mole fraction of cholesterol in acetone solution in the range of 0.0025–0.010. The results confirm an extremely high and rapid increase in degree of supersaturation, very high nucleation rates and stable critical nucleus diameter of the order of a nanometre. Copyright © 2005 Society of Chemical Industry     

Electrical properties of N2O/NH3 plasma grownoxynitride on strained-Si

Growth of ultrathin (<100 Å) oxynitride on strained-Si using microwave N₂O and NH₃ plasma is reported. X-ray photoelectron spectroscopy (XPS) results indicate a nitrogen-rich layer at the strained-Si/SiO₂ interface. The electrical properties of oxynitrides have been characterized using a metal-insulator-semiconductor (MIS) structure. A moderately low value of insulator charge density (6.1×10¹⁰ cm^-2) has been obtained for NH₃ plasma treated N₂O oxide sample. Nitrided oxide shows a larger breakdown voltage and an improved charge trapping properties under Fowler-Nordheim (F-N) constant current stress