Ethanol photo-oxidation on a rutile TiO2(110) single crystal surface

The reaction of ethanol has been studied on the surface of rutile TiO(2)(110) by Temperature Programmed Desorption (TPD), online mass spectrometry under UV excitation and photoelectron spectroscopy while the adsorption energies of the molecular and dissociative modes of ethanol were computed using the DFT/GGA method. The most stable configuration is the dissociative adsorption in line with experimental results at room temperature. At 0.5 ML coverage the adsorption energy was found equal to 80 kJ mol(-1) for the dissociative mode (ethoxide, CH(3)CH(2)O(a) + H(a)) followed by the molecular mode (67 kJ mol(-1)). The orientation of the ethoxides along the [001] or [110] direction had minor effect on the adsorption energy although affected differently the Ti and O surface atomic positions. TPD after ethanol adsorption at 300 K indicated two main reactions: dehydration to ethylene and dehydrogenation to acetaldehyde. Pre-dosing the surface with ethanol at 300 K followed by exposure to UV resulted in the formation of acetaldehyde and hydrogen. The amount of acetaldehyde could be directly linked to the presence of gas phase O(2) in the vacuum chamber. The order of this photo-catalytic reaction with respect to O(2) was found to be 0.5. Part of acetaldehyde further reacted with O(2) under UV excitation to give surface acetate species. Because the rate of photo-oxidation of acetates (acetic acid) was slower than that of ethoxides (ethanol), the surface ended up by being covered with large amounts of acetates. A reaction mechanism for acetaldehyde, hydrogen and acetate formation under UV excitation is proposed.     

Effects of thermal radiation on the boundary layer flow of a Jeffrey fluid over an exponentially stretching surface

In the present investigation we have analyzed the boundary layer flow of a Jeffrey fluid over an exponentially stretching surface. The effects of thermal radiation are carried out for two cases of heat transfer analysis known as (1) Prescribed exponential order surface temperature (PEST) and (2) Prescribed exponential order heat flux (PEHF). The highly nonlinear coupled partial differential equations of Jeffrey fluid flow along with the energy equation are simplified by using similarity transformation techniques based on boundary layer assumptions. The reduced similarity equations are then solved analytically by the homotopy analysis method (HAM). The convergence of the HAM series solution is obtained by plotting (^h/_2p)\hbar-curves for velocity and temperature. The effects of physical parameters on the velocity and temperature profiles are examined by plotting graphs.     

Cohomology of configuration spaces of complex projective spaces

In this paper we compute topological invariants for some configuration spaces of complex projective spaces. We shall describe Sullivan models for these configuration spaces.     

Insights into the binding mechanism of 2,5-substituted 4-pyrone derivatives as therapeutic agents for fused dimeric interactions: A computational study using QTAIM,dynamics and docking simulations of protein–ligand complexes

The study is focused on examining 2,5-Substituted 4-Pyrone based compounds through quantum chemical and topological analysis techniques, evaluating the properties of these compounds, including their geometrical structure, intermolecular interactions and assess their possible applications. Additionally, the molecular stability, charge delocalization and UV-Visible data was investigated and compared with the calculated energy and oscillator strength using the TD-DFT approach. The researchers observed that charge transfer occurred within the molecule, indicated by the HOMO and LUMO energies. It was also found that the compound exhibited planarity and higher chemical reactivity. The calculated Mulliken charges and molecular electrostatic potential were used to interpret the Fukui index data that help predict reactive sites and understand the reactivity patterns of specific atoms in a compound. The study is aimed to understand the role of NCI in the molecule under investigation using electron localization functions and localized orbit locator methods. Molecular docking and ADMET studies were conducting involving a detailed MD simulation of a protein-ligand complex using the OPLS3e force field and the SPC water model. These findings could prove to be beneficial in developing new therapeutic agents with various pharmacological effects and potential toxicities.     

An analytical and numerical study of peristaltic transport of a Johnson-Segalman fluid in an endoscope

In the present study, we discuss the peristaltic flow of a Johnson-Segalman fluid in an endoscope. Perturbation, homotopy, and numerical solutions are found for the non-linear differential equation. The comparative study is also made to check the validity of the solutions. The expressions for pressure rise frictional forces, pressure gradient, and stream lines are presented to interpret the behavior of various physical quantities of the Johnson-Segalman fluid.     

Microvascular blood flow with heat transfer in a wavy channel having electroosmotic effects

The present paper addresses microvascular blood flow with heat and mass transfer in complex wavy microchannel modulated by electroosmosis. Investigation is carried out with joule heating and chemical reaction effects. Further, viscous dissipation is also considered. Using Debye–Huckel, lubrication theory, and long wavelength approximations, analytical solutions of dimensionless boundary value problems are obtained. The impacts of different parameters are examined for temperature and concentration profile. Furthermore, nature of pressure rise is also investigated to analyze the pumping characteristics. Important results of flow phenomena are explored by means of graphs.     

Boundary Layer Flow over a Curved Surface Imbedded in Porous Medium

This research is made to visualize the boundary layer flow by a curved stretching sheet embedded in porous medium. The geometry is bended(curved), therefore the curvilinear coordinates are used to model the present problem.Fluid is electrically conducting with the presence of uniform magnetic field. The governing non-linear partial differential equation reduces to non-linear ordinary differential equations by using the dimensionless suitable transformations. The numerical solutions are obtained by using the method bvp4c from MATLAB. The effects of curvature parameter, nondimensional magnetic parameter, and porosity parameter on the velocity field and skin friction coefficient are examined.The skin friction profile enhances with enhancing the values of porosity and magnetic parameter. Comparison of the present results with the existing results in the literature for the flat surface is also given.