An iterative method for obtaining accurate atomic inner shell binding energies

A new method based on an iterative procedure for obtaining accurate atomic inner shell binding energies is described. The method makes use of the doubly modi-fied Moseley plot as the starting point. As an illustration accurate binding energies for the M ₁ shell in the atomic number range 57 ≤ Z ≤ 71 have been obtained. This has also resulted in the removal of the anomaly in the M ₁ binding energy of Z = 68. Our calculations point to a need for a fresh look at the theoretical calculations of inner shell binding energies for Z = 57 to 71 in which some unsuspected effects appear to occur when the 4f shell is opened, half filled and closed.     

Experimental investigation of contact angle, curvature, and contact line motion in dropwise condensation and evaporation

Image-analyzing interferometry is used to measure the apparent contact angle and the curvature of a drop and a meniscus during condensation and evaporation processes in a constrained vapor bubble (CVB) cell. The apparent contact angle is found to be a function of the interfacial mass flux. The interfacial velocity for the drop during condensation and evaporation is a function of the apparent contact angle and the rate of change of radius of curvature. The dependence of velocity on the apparent contact angle is consistent with Tanner's scaling equation. The results support the hypothesis that evaporation/condensation is an important factor in contact line motion. The main purpose of this article is to present the experimental technique and the data. The equilibrium contact angle for the drop is found experimentally to be higher than that for the corner meniscus. The contact angle is a function of the stress field in the fluid. The equilibrium contact angle is related to the thickness of the thin adsorbed film in the microscopic region and depends on the characteristics of the microscopic region. The excess interfacial free energy and temperature jump were used to calculate the equilibrium thickness of the thin adsorbed film in the microscopic region.     

Towards biodegradable polyolefins: strategy of anchoring minute quantities of monosaccharides and disaccharides onto functionalized polystyrene,and their effect on facilitating polymer biodegradation

A hypothesis was developed, and successfully tested, to greatly increase the rates of biodegradation of polyolefins, by anchoring minute quantities of glucose, sucrose or lactose, onto functionalized polystyrene (polystyrene-co-maleic anhydride copolymer) and measuring their rates of biodegradation, which were found to be significantly improved.     

On the mechanism of low-temperature water gas shift reaction on copper

Periodic, self-consistent density functional theory (DFT-GGA) calculations are used to investigate the water gas shift reaction (WGSR) mechanism on Cu(111). The thermochemistry and activation energy barriers for all the elementary steps of the commonly accepted redox mechanism, involving complete water activation to atomic oxygen, are presented. Through our calculations, we identify carboxyl, a new reactive intermediate, which plays a central role in WGSR on Cu(111). The thermochemistry and activation energy barriers of the elementary steps of a new reaction path, involving carboxyl, are studied. A detailed DFT-based microkinetic model of experimental reaction rates, accounting for both the previous and the new WGSR mechanism show that, under relevant experimental conditions, (1) the carboxyl-mediated route is the dominant path, and (2) the initial hydrogen abstraction from water is the rate-limiting step. Formate is a stable "spectator" species, formed predominantly through CO2 hydrogenation. In addition, the microkinetic model allows for predictions of (i) surface coverage of intermediates, (ii) WGSR apparent activation energy, and (iii) reaction orders with respect to CO, H2O, CO2, and H2.     

Numerical computations of internal flows for axisymmetric and two-dimensional nozzles

MacCormack's explicit time-marching scheme is used to solve the full Navier–Stokes unsteady, compressible equations for internal flows. The requirement of a very fine grid to capture shock as well as separated flows is circumvented by employing grid clustering. The numerical scheme is applied for axisymmetric as well as two-dimensional flows. Numerical predictions are compared with experimental data and the qualitative as well as the quantitative agreement is found to be quite satisfactory. © 1997 John Wiley & Sons, Ltd.     

Hybrid BDF methods for the numerical solutions of ordinary differential equations

In this article, we have presented the details of hybrid methods which are based on backward differentiation formula (BDF) for the numerical solutions of ordinary differential equations (ODEs). In these hybrid BDF, one additional stage point (or off-step point) has been used in the first derivative of the solution to improve the absolute stability regions. Stability domains of our presented methods have been obtained showing that all these new methods, we say HBDF, of order p, p = 2,4,..., 12, are A(α)-stable whereas they have wide stability regions comparing with those of some known methods like BDF, extended BDF (EBDF), modified EBDF (MEBDF), adaptive EBDF (A-EBDF), and second derivtive Enright methods. Numerical results are also given for five test problems.     

Novel Indole‐Quinazolinone Based Amides as Cytotoxic Agents

Indole‐quinazolinone hybrids with active amides were synthesized, characterized, and assessed for their cytotoxicity. Two molecules displayed substantial activity in sulphorhodamine B assay method.     

Compositional control of CdxZn1−xSe grown by photoassisted organometallic vapor phase epitaxy

The photoassisted OMVPE growth technique is important for the fabrication of blue/green laser diodes based on Cd_xZn_1−xSe quantum wells. Low temperature growth with photoassistance is key to the fabrication of these devices, however, the compositional control of Cd_xZn_1−xSe becomes increasingly difficult as the growth temperature is reduced. We have studied the compositional control of Cd_xZn_1−xSe using the sources DMCd, DMZn, and DMSe, with irradiation from a Hg arc lamp. We studied the dependence of the composition on the growth temperature, irradiation intensity, and source mass flows. The composition x increases with increasing temperature and decreases with increasing irradiation intensity. The solid-phase composition is a non-linear function of the gas-phase composition X. The slope of this characteristic, dx/dX, should be minimized for good compositional control. At 475°C without photoassistance, dx/dX is 1.75 near a composition of 20%, as determined from the data of Parbrook et al. Decreasing the temperature increases dx/dX. At 370°C with 12 mW/cm², dx/dX ≈ 13 and at 350°C with 58 mW/cm² dx/dX ≈ 60. We have investigated this behavior at 370°C with 12 mW/cm² irradiation by studying both the composition and the growth rate as a function of the gas-phase composition. The growth rate is non-monotonic, and is minimum for a gas-phase composition of 0.20. The behavior is quite complex, and is not fully understood at the present time. Nonetheless, our results indicate that the Cd-bearing precursor is adsorbed much more strongly than the Zn-bearing precursor. In addition to this, the introduction of the DMCd strongly inhibits the growth of ZnSe. We have achieved sufficiently good compositional control at 370°C and 12 mW/cm² to grow ZnSe/Cd_xZn_1−xSe/ZnSe multiple quantum well structures. More work is necessary in order to clarify the roles of irradiation intensity and VI/II ratio so that good compositional control can be achieved at lower growth temperatures.     

Surface disorder in c-Si induced by swift heavy ions

The disorders induced in crystalline silicon (c-Si) through the process of electronic energy loss in the swift heavy ion irradiation were investigated. A number of silicon <1 0 0> samples were irradiated with 65 MeV oxygen ions at different fluences, 1×10¹³ to 1.5×10¹⁴ ions/cm², and characterized by the Raman spectroscopy, the optical reflectivity, the X-ray reflectivity, the atomic force microscopy (AFM) and the X-ray diffraction (XRD) techniques. The intensity, redshift, phonon coherence length and asymmetric broadening associated with the Raman peaks reveal that stressed and disordered lattice zones are produced in the surface region of the irradiated silicon. The average crystallite size, obtained by analyzing Raman spectrum with the phonon confinement model, was very large in the virgin silicon but decreased to<100 nm dimension in the ion irradiated silicon. The results of the X-ray reflectivity, AFM and optical reflectivity of 200–700 nm radiation indicate that the roughness of the silicon surface has enhanced substantially after ion irradiation. The diffusion of oxygen in silicon surface during ion irradiation is evident from the oscillation in the X-ray reflectivity spectrum and the sharp decrease in the reflectivity of 200–400 nm radiation. The rise in temperature, estimated from the heat spike model, was high enough to melt the local silicon surface. The results of XRD indicate that lattice defects have been induced and a new plane <2 1 1> has been formed in the silicon <1 0 0>after ion irradiation. The results of the present study show that the energy deposited in crystalline silicon through the process of electronic energy loss ～0.944 keV/nm per ion is sufficient to induce disorders of appreciable magnitude in the silicon surface even at a fluence of ～10¹³ ions/cm².     

Investigations on the effect of argon ion bombardment on the structural and optical properties of crystalline gallium antimonide

The effects of bombardment of 250 keV argon ions in n-type GaSb at fluences 2×10¹⁵ and 5×10¹⁵ ions cm^?2 were investigated by high-resolution X-ray diffraction (HRXRD), Fourier transform infrared (FTIR) and scanning electron microscopy (SEM). HRXRD studies revealed the presence of radiation-damaged layer (strained) peak in addition to the substrate peak. The variation in the lattice constant indicates the strain in the bombarded region. The out-of-plane (?_⊥) and in-plane strains (?_|) determined from the profiles of several symmetric and asymmetric Bragg reflections, respectively, were found to change with the ion fluence. Simulations of XRD patterns using dynamical theory of X-ray scattering (single-layer model) for the damaged layer yielded good fits to the recorded profiles. FTIR transmission studies showed that the optical density (α·d) of GaSb bombarded with different fluences increases near the band edge with increase in ion fluence, indicating the increase in the defect concentration. The density of the defects in the samples bombarded with different fluences was in the range of 3.20×10²¹–3.80×10²¹ cm^?3. The tailing energy estimated from the transmission spectra was found to change from 12.0 to 58.0 meV with increasing ion fluences, indicating the decrease of crystallinity at higher fluences. SEM micrographs showed the swelling of the bombarded surface of about 0.33 μm for the fluence of 2×10¹⁵ ions cm^?2, which increased to 0.57 μm for the fluence of 5×10¹⁵ ions cm^?2.