Ghsv

80000 h"1

Catalyst volume

85 cm3

Inert/catalyst ratio

3:1

Particle geometry

Cylinder

An original simulation model, based upon these assumptions, has been usefully developed. Equilibrium relationships in terms of molar flows have been derived, introduced into the model and solved simultaneously by an iterative procedure (the well-known Newton method for nonlinear equations). As first approximation, a simplified version of the model has been realised, assuming negligible axial temperature profile and thermal dispersion.

Based upon an elementaiy material balance and its stoichiometry, the extent of each reaction for the selected set of reactions, was calculated and used for the prediction of the overall reaction enthalpy in a volumetric reactor element according to the equation if , dF N , O = E AHr —- = S AHr AFj (1), •=i dz <='

where the summation is extended to all reactions of the assumed reaction model; O is the heat generated at the specific axial element of the reactor, AH'r the standard heat of reaction for the reaction r, and AF j the number of moles of component / reacted according to reaction r. Temperature gradient in the reactor at the selected axial coordinate was calculated as dT Q & XFtC'p i=i where dT is the temperature change, dz the length of the differential element of the reactor, F: the molar flow of component / and C'p its heat capacity in the stream.

To take into account the influence of the relative weight of the reaction rate controlling regime a corrective factor of unsteady conditions was introduced according to the equation

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