A theoretical study of the kinetics and mechanism of second-order intermolecular C.) cloadd it ion of 2-Ethyny1-2,3-Dihydrofurane and Phenyl Azide was performed using DFT method at 101.111 le) cl of theory with 6-31 PrEG(d,p) basis set at 298.15K. Equilibrium molecular geometries and harmonic ) ihrational frequencies ofthe reactants, transition state, and product were calculated. The kinetic an...

Abstract: Thermodynamic computational packages MTDATA and FactSage have been used to carry out calculations on the variation with temperature of the phases precipitated on cooling in both oxidising and reducing conditions of a typical ladle slag composition, in the temperature range 1700 - 900°C. The current coverage of the databases associated with the computational packages is discussed i...

Phase equilibrium calculations at high pressures have been a continuous challenge for scientists and engineers. Traditionally, this task has been performed by solving a system of nonlinear algebraic equations originating from isofugacity equations. The reliability and accuracy of the solutions are strongly dependent on the initial guess, especially due to the fact that the phase equilibrium pro...

Many problems in management science and telecommunications can be solved by the analysis of a D/D/1 queueing model. In this paper, we use the zeros, both inside and outside the unit circle, of the denominator of the generating function of the model to obtain an explicit closed-form solution for the equilibrium probabilities of the number of customers in the system. The moments of the number of ...

We show analytically that the inverse kinetic inductance L of an overdamped junction array at low frequencies is proportional to the admittance of an inhomogeneous equivalent impedance network. The ij bond in this equivalent network has an inverse inductance Jij cos(θ 0 i − θ 0 j − Aij), where Jij is the Josephson coupling energy of the ij th bond, θ i is the ground-state phase of the grain i, ...

In this study, considering the importance of how to exploit renewable natural resources, we analyzea shing model with nonlinear harvesting function in which the players at the equilibrium pointdo a static game with complete information that, according to the calculations, will cause a wasteof energy for both players and so the selection of cooperative strategies along with the...

A novel equilibrium reaction modelling approach is proposed for the efficient design of biomass gasifiers. Fuels and chars are defined as pseudo species with properties derived from their ultimate analyses; tars as a subset of known molecular species and their distribution determined by equilibrium calculations. Non-equilibrium behaviour for gas, tar, and char formation is explained by reaction...

Materials with different C/O ratios and volatile matter content (E.grandis and four pyrolysis chars of E.grandis) were used as feedstock during SCWG experiments at 450 °C and 27 MPa. Experimental gas yields and gasification efficiencies were compared to calculated thermodynamic equilibrium results to determine the effect of O/C ratio and volatile matter content on the experimental and thermodyn...

The equilibrium structure of homogeneous turbulent shear flow is investigated from a theoretical standpoint. Existing turbulence models, in apparent agreement with physical and numerical experiments, predict an unbounded exponential time growth of the turbulent kinetic energy and dissipation rate; only the anisotropy tensor and turbulent time scale reach a structural equilibrium. It is shown th...