Calculations of Complex Chemical Reaction Equilibria using Free Energy
Minimization and Arc-Length Continuation
In the present paper, we determine the chemical equilibrium compositions
for two combustion reactions involving either hydrazine or propane at
fixed high pressure and temperature values using several computational
approaches. Then, we compute the chemical equilibria for reacting
systems under a multitude of temperature and pressure conditions and
various initial system compositions. These sensitivity analyses are
based on a combination of the method of Lagrangian multipliers and the
arc-length continuation technique. Indeed, three industrially relevant
case studies are elucidated: (1) the synthesis of ammonia using the
Haber process, (2) the gasification of a typical biomass surrogate:
glucose using steam and (3) the gasification of cellulose using steam.
For all the above reacting systems, our results are benchmarked against
their counterparts obtained either from the ubiquitous process
simulator: ASPEN-Plus® or from data available in the open literature.