SIMULATION OF REACTIVE

PROCESSES
BKF3553 PROCESS SIMULATION AND COMPUTER AIDED DESIGN
 Reactors in Aspen HYSYS

In Aspen HYSYS, there are

1. Conversion reactor – a stoichiometry-based reactor
2. Gibbs equilibrium reactor – Gibbs free energy minimization
3. Equilibrium reactor – equilibrium reactions
4. Continuous stirred tank reactor (CSTR) – rate-controlled
reactions, based on specified kinetics
5. Plug flow reactor (PFR) – rate-controlled reactions, based on
specified kinetics
 Conversion Reactor
• This reaction type does not require any thermodynamic
knowledge.
• You must input the stoichiometry and the conversion of the
basis reactant.
• The specified conversion cannot exceed 100%.
• The reaction will proceed until either the specified conversion
has been reached or a limiting reagent has been exhausted.
Conversion Reactor
• Conversion reactions may not be grouped with any other form
of reaction in a reaction set.
• However, they may be grouped with other conversion reactions
and ranked to operate either sequentially or simultaneously.
• Cannot total over 100% conversion of the same basis.
• 𝐶𝑜𝑛𝑣𝑒𝑟𝑠𝑖𝑜𝑛, 𝑋 % = 𝐶0 + 𝐶1 𝑇 + 𝐶2 𝑇 2
Conversion Reactor
 Gibbs Reactor

• Based on the minimization of Gibbs free

energy of all components
• Options:
• no the reaction stoichiometry is required
• reaction stoichiometry is given
 Gibbs Reactor
• The Gibbs reactor works by finding the equilibrium state with the
lowest Gibbs Free Energy. It appears to be akin to finding all the
possible equilibrium reactions and allowing them all to equilibrate.
• May also set, on the Reactions page, the Gibbs reactor to behave like
an equilibrium reactor (you must then attach an equilibrium set), or
like a separator (no reaction).
• The Gibbs reactor takes only the stoichiometry of the attached reactions
and applies its own free energy minimization technique to it. Only
components listed as reacting in the reaction set undergo any reaction.
 Equilibrium Reactor

• Equilibrium reactions require that you know some sort of relation

between the reaction's equilibrium constant Keq
• Keq = f(T);
• Ln(Keq) = A + B/T + C*Ln(T) + D*T (T is always in Kelvin)
• Keq predicted or specified
• Equilibrium based on reaction stoichiometry
Equilibrium Reactor
Kinetics-based
• liquid reactions
CSTR
Kinetics-based
• HYSYS "integrates" over the
length of the reactor by dividing
PFR it into a number of sub-volumes
(like a series of CSTRS).
Kinetics-based
𝛼 𝛽 𝜃 𝜑
𝑟𝐴 = −𝑘𝑓 𝐶𝐴 𝐶𝐵 +𝑘𝑟𝑒𝑣 𝐶𝑅 𝐶𝑆

where the reverse rate parameters must be thermodynamically

consistent and rate constants are given by:

𝑛
𝐸
𝑘 = 𝐴𝑇 exp(− )
𝑅𝑇
Adding reaction(s) to the
flowsheet
Any questions?