We calculate the rate constant for the reaction •H + CH3OH f H2 + CH2OH both in the gas phase and in aqueous solution at 298 K. To accomplish this, we apply two different methods to estimate the electronic energies along the reaction path. First, we use specific reaction parameters (SRP) to mix the exchange and correlation energies in Becke’s adiabatic connection theory (AC-SRP) to optimize the...

In this paper, we consider fractional reaction-diffusion equations with linear and nonlinear fractional reaction terms in a semi-infinite domain. Using q-Homotopy Analysis Method, solutions to these equations are obtained in the form of general recurrence relations. Closed form solutions in the form of the Mittag-Leffler function are perfectly obtained in the case with linear fractional reactio...

In this paper we discuss the question of how to decide when a general chemical reaction system is incapable of admitting multiple equilibria, regardless of parameter values such as reaction rate constants, and regardless of the type of chemical kinetics, such as mass-action kinetics, Michaelis-Menten kinetics, etc. Our results relate previously described linear algebraic and graph-theoretic con...

The hydration of tricalcium silicate powder with H2O and D2O was followed at three different temperatures using isothermal calorimetry. For both types of paste, the early kinetics could be accurately modeled, from the time of mixing to a point on the downslope of the main hydration peak, with a four-parameter nucleation and growth model. Pastes made with D2O followed the same reaction path as p...

Effect of nonlinear thermal radiation on the unsteady magnetohydrodynamic slip flow of Casson fluid between parallel disks in the presence of thermophoresis and Brownian motion effects are investigated numerically. A similarity transformation is employed to reduce the governing partial differential equations into ordinary differential equations. Further, Runge-Kutta and Newton’s methods are ado...

Abstract Dynamic irradiation is a potent option to influence the interaction between photochemical reactions and mass transport design high performant efficient processes. To systematically investigate impact of this parameter, photocatalytic reduction nitrobenzene was conducted as test reaction. realized through provoked secondary flow patterns, multiple spatially distributed light emitting di...

In this paper, the problem of heat and mass transfer on the flow of non-Newtonian micropolar fluid with uniform suction/blowing, heat generation, radiation, thermophoresis and chemical reaction is presented and discussed. The Homotopy Analysis Method (HAM) is employed to compute an approximation to the solution of the system of nonlinear differential equations governing the problem. The effects...

Unstable concentration gradients inherent in traveling chemical waves can give rise to buoyancy-driven convection, altering the speed of the wave. When an excitable Belousov– Zhabotinsky reaction system is confined within a sufficiently narrow, vertical two-dimensional channel, convection arises at a symmetry-breaking bifurcation point. The observed linear rate of change of wave speed with the ...