For an arbitrarily complex surface reaction mechanism, it can be difficult
to provide an initial set of surface
site fractions
and gas-phase
mass fractions
at the surface, which satisfies Equation 12–19
, Equation 12–20
, Equation 12–21
and Equation 12–22
at
. This self-consistency is necessary because the equations for the surface
site fractions and gas-phase
mole fractions at
the walls are actually algebraic
equations, rather than
ordinary
differential equations. For the solution to begin
smoothly, it is necessary to satisfy exactly the algebraic equations at
. To this end, a solution is first determined for the correct set of
and
that satisfy these boundary
condition equations at the channel inlet. This procedure
employs the numerical software Twopnt to solve for the
self-consistent set of gas-phase and surface concentrations at each wall. The user can
optionally give the Twopnt
procedure initial guesses for the gas-phase and surface
concentrations to aid in the convergence. The initial
Twopnt problem can also be bypassed altogether if the
self-consistent values for the
and
are supplied by the user.