Professional Documents
Culture Documents
Reactions in HYSYS PDF
Reactions in HYSYS PDF
There are currently five different types of reaction that may be simulated in HYSYS and a number of
reactor types that they may be used with (and one special reactor that does not require any equations).
Reactions may also be used in Columns and Separators (though there are some limitations on the phases
that may be used by the reactions in those cases). The five reaction types are as follows:
Conversion
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 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. Lowest ranking occurs first (may start with either 0 or
1). Just as with single reactions, simultaneous reactions cannot total over 100% conversion
of the same basis.
Conversion reactions cannot be used with Plug Flow Reactors or CSTRs. In general, they
should only be used in Conversion Reactors.
Equilibrium
Equilibrium reactions require that you know some sort of relation between the reaction's
equilibrium constant, Keq, and temperature. You may specify Keq in a number of ways:
As tabular data of Keq vs. T (as suggested in the note above and from which HYSYS
fits the above equation).
Have HYSYS determine Keq from the Ideal Gas Gibbs Free Energy Coefficients.
This is similar to, but not exactly like what you get by attaching any equilibrium
reaction to a Gibbs Reactor (which just takes the stoichiometry). The difference
depends on the property package because the Gibbs reactor will take into account any
non-ideal behavior predicted by a thermo package such as Peng-Robinson. An
essentially ideal thermo package like Antoine would give almost exactly the same
Kinetic
All three of the remaining reaction types can be considered kinetic, in that they deal with an
expression for the rate of the reaction. Differentiating between the three becomes simply a
matter of formulation. In this first and simplest form, the rate equation is the one to the left
(this picture is taken from the Parameters Page of the Kinetics Reaction window). The first
term on the right hand side refers to the forward reaction, the second term to the optional
backward reaction. The k's are the reaction constants for which you must enter on the
Parameters Page the activation energies, E and E', and the pre-exponential factors, A and A'
(which are basically all of the constants lumped out front). The basis functions are not just
functions of the Base Component (which you set on the Basis Page -- see Chapter 11 of RV1
for an explanation of the Base Component or anything else having to do with reactions), but
are the products of the concentrations (or partial pressures, etc.) of any of the reactants or
products to whatever power (negative numbers and decimals are fine). For example, it just so
happens that for the reaction
CO + Cl2 --> COCl2
the rate law might be rCO = k[CO][Cl2]3/2
You actually enter the form of the basis functions on the first page, Stoichiometry, of the
reaction window. In the columns to the right of the one in which you enter the stoichiometric
coefficients, you must enter the forward and reverse order. The HYSYS default is to assume
an elementary reaction the stoichiometry parallels the order. Therefore for this reaction you
would leave the forward order of CO at 1 and enter 1.5 for the forward order of Cl2. Though
it is assumed there is no reverse reaction, you might, if you chose, leave a 1 for the reverse
order of the COCl2. As long as you did not enter a value for the reverse E and A, no reverse
reaction would take place.
The Chemicals Tutorial in the Tutorials Book will take you through an example of the use of
a Kinetics reaction in a CSTR.
Langmuir-Hinshelwood
This is the most complicated of all the reaction forms and is therefore the one that is not even
mentioned in any of the manuals (either on-line or off). Therefore it falls to me to explain it.
I go through all of this in detail in the Plug Flow Example, so if you decide you do need to
use this form, I recommend you work through that.Langmuir-Hinshelwood is mainly used to
model heterogeneous catalysis. The rate of reaction is slowed when you have a finite number
of active sites on the catalyst, some of which may become blocked to reaction by the
products being formed. Hence, to the standard rate equation is added a denominator (this is
almost exactly like the form for enzyme catalysis for those of you who have had
Biochemistry).
Reactors
Though I plan to tell you about all of the reactors, pay special attention to the info on the Plug Flow and
Gibbs Reactors, as they are the ones you will likely use the most. With the exception of the Plug Flow
Reactor, the property views of the various reactors are essentially the same. You must specify a liquid
and/or vapour product stream for all reactors (again, except for plug flow which has one and only one
product stream). All reactors are assumed adiabatic until an energy stream is attached (at which point some
further specification such as outlet temp or energy input is required).With the exception of the Plug Flow
Reactor and the Gibbs Reactor, all of the reactors also have a number of pages in their property views
related to the reactions in them. There you may make changes to the reactions that only take effect in that
particular reactor. Local changes always take priority over global changes (so make sure you are aware of
whether the change you are making is local or global).
Appearance in PFD / Object Palette
Button
Description
The Plug Flow Reactor can be used with Kinetics,
Kinetics (Rev. Eqm.), or Langmuir-Hinshelwood reactions
(any number and combination of the three types can be used
in the reaction set). An excellent description of each of the
PFR's inputs can be found in Section 13.10 of RV 2. You can
also get a good idea of the way to go about setting up a PFR
in your simulation by working through my Plug Flow
Example.
Quirks of the PFR: HYSYS "integrates" over the length of
the reactor by dividing it into a number of sub-volumes (like a
series of CSTRS). The default is 20 sub-volumes. The most
noticeble effect of this to the user is in the reactor profiles.
The various characteristics are given as values vs reactor
length. The lengths listed are the midpoimts of the
subvolumes. For example, a 10 m length reactor with 20
subdivisions would give profiles starting at .25 m and
incrementing by .5 m (the size of a subdivision), finishing
with 9.75 m. Not realizing this at first I was irritated that the
profiles were not showing me the entering and exiting values
(0 and 10 m). Not to worry, the .25 and 9.75 m values are, in
fact, the same as 0 and 10 m. Everything within a subvolume
is the same (like a CSTR)
Another quirk of PFR is that on very rare occasions (see the
note in the gibbs reactor example). The integration
mechanism gets confused. To fix the problem, try looking at
the Reactions page of the reactor property view. Under
"Initialize segment reactions from:" make sure the re-init
radio button is chosen. Normally, you would not pick this
option as it takes the longest time to run. For details on how
HYSYS handles the three options see Section 13.10 of RV2
(p. 464).
opens
then,
You may also set, on the Reactions page, the Gibbs reactor to
behave like an equilibrium reactor (you must then attach an
equilibrium reaction set, also see quirks below), or like a
separator (no reaction). See the example which will teach you
about the Gibbs reactor, the Equilibrium Reactor, and my
"switch" technique. The "switch" is also mentioned on my
tools and tricks page.
Quirks of the Gibbs Reactor: There is something very
important to note when attaching equilibrium reactions to the
Gibbs reactor. 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. Note that
HYSYS will not allow you to attach a reaction set which
opens
then,
The Conversion Reactor deals with, yep, you guessed it,
conversion reactions. You use it when you know how much
of the reactants will be converted into products. As mentioned
in the section on conversion reactions, it can handle multiple
reactions which may be ranked to occur simultaneously or
sequentially. Reactions with the same ranking are
simultaneous and the total conversion of the same reactant
can not exceed 100% (all subject to limiting reagents, of
course). The product of one reaction can be the reactant of
another reaction.
opens
then,