Density functional theory (DFT) with B3LYP level and 6-311G[Formula: see text] basis sets for light atoms like N and O and SDD basis sets for heavy atoms like Sn is used to examine the interaction of tin dioxide nanocrystals with nitrogen dioxide as a function of temperature from 273[Formula: see text]K to 373[Formula: see text]K through a Gaussian 09W software program. Gibbs free energy, enthalpy, and entropy of activation and reaction are calculated. The situation of transition of SnO₂ clusters toward nitrogen dioxide is investigated. According to the findings, the activation energy of SnO₂ clusters with nitrogen dioxide increases as the temperature rises (in negative value). Gauss view 0

In this paper, we consider a new approach to solve type of partial differential equation by using coupled Laplace transformation with decomposition method to find the exact solution for non–linear non–homogenous equation with initial conditions. The reliability for suggested approach illustrated by solving model equations such as second order linear and nonlinear Klein–Gordon equation. The application results show the efficiency and ability for suggested approach.

The method of operational matrices based on different types of polynomials such as Bernstein, shifted Legendre and Bernoulli polynomials will be presented and implemented to solve the nonlinear Blasius equations approximately. The nonlinear differential equation will be converted into a system of nonlinear algebraic equations that can be solved using Mathematica®12. The efficiency of these methods has been studied by calculating the maximum error remainder ( ), and it was found that their efficiency increases as the polynomial degree (n) increases, since the errors decrease. Moreover, the approximate solutions obtained by the proposed methods are compared with the solution of the 4th order Runge-Kutta method (RK4), which gives very

Heavy metals contamination in aquatic ecosystems is considered one of the most important threats of aquatic life. Submerge aquatic plants Ceratophyllum demersum in its non living form used for the removal of trace elements. This article studied the ability of the fine powder of C.demersum for the removal of some heavy metals (HM) like copper, cadmium, lead and chrome from aqueous solution with in variable experimental factors. The study occupy two treatments the first included different hydrogen ions pH within a range of 4, 5,6and 8 with a constant HM concentration (1000 ppm).While the second treatment represented by using variable HM concentrations within a range of (250,500,750and 1000 ppm) with a constant pH=7.In both treatments the a

Aromaticity, antiaromaticity and chemical bonding in the ground (S0), first singlet excited (S1) and lowest triplet (T1) electronic states of disulfur dinitride, S2N2, were investigated by analysing the isotropic magnetic shielding, σiso(r), in the space surrounding the molecule for each electronic state. The σiso(r) values were calculated by state-optimized CASSCF/cc-pVTZ wave functions with 22 electrons in 16 orbitals constructed from gauge-including atomic orbitals (GIAOs). The S1 and T1 electronic states were confirmed as 11Au and 13B3u, respectively, through linear response CC3/aug-cc-pVTZ calculations of the vertical excitation energies for eight singlet (S1–S8) and eight triplet (T1–T8) electronic states. The aromaticities of S

Numerical investigation has been carried out on heat transfer and friction factor characteristics of copper-water nanofluid flow in a constant heat-fluxed tube with the existence of new configuration of vortex generator using Computational Fluid Dynamics (CFD) simulation. Two types of swirl flow generator: Classical twisted tape (CTT) and Parabolic-cut twisted tape (PCT) with a different twist ratio (y= 2.93, 3.91 and 4.89) and different cut depth (w= 0.5, 1.0 and 1.5 cm) with 2% and 4% volume concentration

Anumerical solutions is presented to investigate the effect of inclination angle (θ) , perforation ratio (m) and wall temperature of the plate (T_w) on the heat transfer in natural convection from isothermal square flat plate up surface heated (with and without concentrated hole). The flat plate with dimensions of (128 mm) length × (64 mm) width has been used five with square models of the flat plate that gave a rectangular perforation of (m=0.03, 0.06, 0.13, 0.25, 0.5). The values of angle of inclination were (0^o, 15^o 30^o 45^o 60^o) from horizontal position and the values of wall temperature (50^oC, 60 ^oC, 70 ^oC, 90 ^oC, 100^o<