Computational Study of the Formation of Short Centrosymmetric N-center dot center dot center dot S Supramolecular Synthon and Related Weak Interactions in Crystalline 1,2,4-Triazoles

A comprehensive analysis of the crystal packing and the energetic features of a series of four biologically active molecules belonging to the family of substituted 4-(benzylideneamino)-3-(4-fluoro-3-phenoxyphenyl)-1H-1,2,4-triazole-5-(4 H)-thione derivatives have been performed based on the molecular conformation and the supramolecular packing. This involves the formation of a short centrosymmetric R-2(2)(8) NH...S supramolecular synthon in the solid state, including the presence of CH...S, CH...O, CH...N, CH...F, CH...Cl, CF...FC, CCl...ClC, and CH...pi intermolecular interactions along with pp stacking to evaluate the role of noncovalent interactions in the crystal. The presence of such synthons has a substantial contribution toward the interaction energy (-18 to -20 kcal/mol) as obtained from the PIXEL calculation, wherein the Coulombic and polarization contribution are more significant than the dispersion contribution. The geometrical characteristics of such synthons favor short distance, and the population of related molecules having these geometries is rare as has been obtained from the Cambridge Structural Database (CSD). Furthermore, their interaction energies have been compared with those present in our molecules in the solid state. The topological characteristics of the NH...S supramolecular synthon, in addition to related weak interactions, CH...N, CH...Cl, CF...FC, and CCl...ClC, have been estimated using the quantum theory of atoms in molecules (QTAIM). In addition, an analysis of the Hirshfeld surface and associated fingerprint plots of these four molecules also have provided a platform for the evaluation of the contribution of different atom...atom contacts, which contribute toward the packing of the molecules in solids.

Multicomponent Adducts of Pyridoxine: An Evaluation of the Formation of Eutectics and Molecular Salts

Cocrystallization of pyridoxine (vitamin B6) with several biologically important molecules was undertaken with the intent of successfully designing various hydrogen bonded adducts such as salts, cocrystals, and eutectics. Pyridoxine formed eutectics with isoniazid (an antitubercular drug) and nicotinic acid (vitamin B3) and molecular salts with para-aminobenzoic acid (a bioactive) and saccharin (an artificial sweetener), respectively, in accordance to our design strategy. A salt cocrystal, a precisely conjugate acid-base cocrystal, was obtained for the pyridoxine-para-nitrobenzoic acid combination. The role of supramolecular affinity of hydrogen bonding functional groups and Delta pK(a) differences leading to the formation of above diverse adducts was discussed. This study underpins the need for full-fledged supramolecular compatibility studies of multivitamin/drug combinations toward the development of optimal and/or synergistic combination formulations.

Evaluation of the Cumulative Formation of High-Speed Liquid Jets

This paper describes the generation of pulsed, high-speed liquid jets using the cumulation method. This work mainly includes (1) the design of the nozzle assembly, (2) the measurement of the jet velocity and (3) flow visualization of the injection sequences. The cumulation method can be briefly described as the liquid being accelerated first by the impact of a moving projectile and then further after it enters a converging section. The experimental results show that the cumulation method is useful in obtaining a liquid jet with high velocity. The flow visualization shows the roles of the Rayleigh-Taylor and Kelvin-Helmholtz instabilities in the breakup of the liquid depend on the jet diameter and the downstream distance. When the liquid jet front is far downstream from the nozzle exit, the jet is decelerated by air drag. Meanwhile, large coherent vortex structures are formed surrounding the jet. The liquid will break up totally by the action of these vortices. Experimental results showing the effect of the liquid volume on the jet velocity are also included in this paper. Finally, a method for measuring the jet velocity by cutting two carbon rods is examined.

On the mechanism of the formation of horizontal cracks in a vertical column of saturated sand

Extended horizontal cracks have! been observed experimentally in a vertical column of saturated sand when a flow of water is forced to percolate upward through it. This paper provides a theory for this phenomenon. It will be shown that the presence of inhomogeneity in permeability along the length of the column is essential for such cracks to develop. It will also be shown that small initial inhomogeneity may be magnified through the transport of the finer component of the sand by percolation. Under certain conditions liquefaction takes place at a section of the sand column causing a crack to initiate and grow there. This theory is found to be in good qualitative agreement with the experimental findings.

Studies of the Effect of a Coal Concentrator on NO Formation in Swirling Coal Combustion

To develop low-pollution burners, the effect of a coal concentrator on NO formation in swirling coal combustion is studied using both numerical simulation and experiments. The isothermal gas-particle two-phase velocities and particle concentration in a cold model of swirl burners with and without coal concentrators were measured using the phase Doppler particle anemometer (PDPA). A full two-fluid model of reacting gas-particle flows and coal combustion with an algebraic unified second-order moment (AUSM) turbulence-chemistry model for the turbulent reaction rate of NO formation are used to simulate swirling coal combustion and NO formation with different coal concentrators. The results give the turbulent kinetic energy, particle concentration, temperature and NO concentration in cases of with and without coal concentrators. The predicted results for cold two-phase flows are in good agreement with the PDPA measurement results, showing that the coal concentrator increases the turbulence and particle concentration in the recirculation zone. The combustion modeling results indicate that although the coal concentrator increases the turbulence and combustion temperature, but still can remarkably reduce the NO formation due to creating high coal concentration in the recirculation zone.

Formation, microstructure and development of the localized shear deformation in low-carbon steels

An investigation has been made into the effect of microstructural parameters on the propensity for forming shear localization produced during high speed torsional testing by split Hopkinson bar with different average rates of 610, 650 and 1500 s(-1) in low carbon steels. These steels received the quenched, quenched and tempered as well as normalized treatments that provide wide microstructural parameters and mechanical properties. The results indicate that the occurrence of the shear localization is susceptible to the strength of the steels. In other words, the tendency of the quenched steel to form a shear band is higher than that of the other two steels. It is also found that there is a critical strain at which the shear localization occurs in the steels. The critical strain value is strongly dependent on the strength of the steels. Before arriving at this point, the material undergoes a slow work-hardening. After this point, the material suffers work-softening, corresponding to a process during which the deformation is gradually localized and eventually becomes spatially correlated to form a macroscopic shear band. Examinations by SEM reveal that the shear localization within the band involves a series of sequential crystallographic and non-crystallographic events including the change in crystal orientation, misorientation, generation and even perhaps damage in microstructures such as the initiation, growth and coalescence of the microcracks. It is expected that the sharp drop in the load-carrying capacity is associated with the growth and coalescence of the microcracks rather than the occurrence of the shear localization, but the shear localization is seen to accelerate the growth and coalescence of the microcracks. The thin foil observations by TEM reveal that the density of dislocations in the band is extremely high and the tangled arrangement and cell structure of dislocations tends to align along the shear direction. The multiplication and interaction of dislocations seems to be responsible for work-hardening of the steels. The avalanche of the dislocation cells corresponds to the sharp drop in shear stress at which the deformed specimen is broken. Double shear bands and kink bands are also observed in the present study. The principal band develops first and its width is narrower than that of the secondary band.

THE FORMATION MECHANISM OF THE VITRIFIED SLAG IN A PLASMA ARC REACTOR FOR HAZARDOUS WASTE TREATMENT

Various hazardous wastes with additives have been vitrified to investigate the formation mechanism of the glassy slag by a 30 kW DC plasma-arc reactor developed by the Institute of Mechanics, Chinese Academy of Sciences. The average temperature in the reaction area is controlled at 1500°C. The chemical compositions of three sorts of fly ashes are analyzed by XRF (X-Ray Fluorescence). Fly ashes with vitrifying additives can be vitrified to form glassy slag, which show that the ratio of the whole oxygen ions to the whole network former ions in glass (R) is appropriate in the range of 2~3 to form durable vitrified slag. In this experiment, the arc power is controlled below 5 kW to inhibit waste evaporation. To enhance the effects of heat transfer to wastes, ferrous powder has been added into the graphite crucible, which aggregates as ingot below the molten silicate after vitrification. The slag fails to form glass if the quenching rate is less than 1 K/min. Therefore, the slag will break into small chips due to the sharp quenching rate, which is more than 100 K/sec.

Hot spot formation outside of the fusion-fuel core

An alternative fast-ignition method is proposed involving the formation of a hot spot outside the precompressed fusion-fuel core by a series of shocks driven directly by the light pressure of laser pulses of increasing intensities. It is shown that a hot spot, which can be of different material from that of the fuel core, with temperature similar to 10 keV and density similar to 200 g/cm(2), can be formed. Being an electrically neutral plasma, the hot spot can easily be sent into the fuel core. (c) 2005 American Institute of Physics.