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Authors: Vincent Kenny [2015] Stephen Lenzini [2015] Woo Soo Choe [Winter 2016]
Contents
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1 Introduction
o 1.2 Limitations
2 Research
o 2.1 Phase
3 HYSYS Reactions
o 3.1 Components
6 Simulation
7 Conclusion
8 References
Introduction
Process simulation is extremely beneficial to engineers, allowing them to further understand processes, identify
process advantages and limitations, and provide quantitative process outputs and properties. Modeling
reactors and their corresponding reactions is difficult by nature but can be rewarding if done correctly. This
page provides essential information on the topic of reactor simulation using the computer program Aspen
HYSYS.
Unlike other simulation programs, HYSYS attempts to calculate all variables at all times which can be helpful or
frustrating at times. The user can utilize the "hold" function in order to cease this process.
Limitations
Because simulation requires reaction characteristics, parameters, and other information, it is important to
conduct background research appropriate to the reaction of interest before beginning the actual simulation. If
theoretical or empirical data do not exist for the reaction, it may be difficult or impossible to conduct a computer
simulation (see Additional Options). It follows that an increasing number of reaction byproducts requires an
increasing amount of reaction data. Users should not be concerned if they cannot quantitatively specify or
simulate all reaction by-products or outputs; in the end, a simulation as a process approximation and is
inherently unable to model the process completely.
Of course, the phase of the reaction must be known; unfortunately, however, HYSYS does not support solid
phase modeling and thus a different approach must be chosen (AspenTech).
A fluidized bed reactor is used to produce a variety of products. In fuel industry, a fluidized bed reactor is used
to produce gasolines, propane, butane, and propylene (Washington University, 2016). While these are some of
the common uses of fluidized bed reactor, good mixing and energy efficient nature of the reactor allows a
fluidized bed to be used in producing a less conventional fluidized bed reactor product such as photovoltaic
cells. REC Silicon uses fluidized bed to produce purified silicon for photovaltaic cells as shown in the picture
(Computational Particle Fluid Dynamics, 2016). Unlike the traditional method of covering seed rods with a
superheated silicon gas, the method used by REC Silicon lets the seed granules to float inside a fluidized bed
reactor. Then, silane gas enters from the bottom and when it comes in contact with the seed granule, the gas
breaks down and covers it with silicon. Once enough silicon layer is sufficiently deposited, the larger and
heavier granules exit the fluidized bed reactor. This process consumes 80-90% less energy than the traditional
method (REC Silicon, 2016).
Fluizied Bed Reactor
In order to manually design a fluidized bed reactor which would yield a useful information, myriads of
parameters such as porosity at minimum fluidization, minimum fluidization velocity, bubble size, minimum
fluidization velocity, velocity of bubble rise, fraction of the total bed occupied by bubbles, fraction of the bed
consisting of wakes, volume of the catalyst in the bubbles, clouds and emulsion, mass transfer coefficient
between bubble and cloud and additional information must be obtained experimentally (Brown,2008). For most
purposes, such manual calculation is not only tedious but also has a great chance of yielding an incorrect
result. Instead of carrying out a manual calculation, it is practical to use a simulation software such as Aspen
HYSYS. Unfortunately however, Aspen HYSYS does not have a good way to handle solids in streams.
Furthermore, it does not have advanced reactors such as the fluidized bed reactor. Aspen Plus allows the users
to handle solids and model a fulidized bed reactor (AspenTech, 2014).
Research
When dealing with chemical reactions, knowing details about the reaction is key. The products and reactants
should be known and any identifying properties known. Examples of the properties being referred to are the
phase of the reaction, the interactions between molecules, and the effects of the reaction occurring. In addition,
any potential side reactions that can occur should be noted and the conditions under which they are more likely
to occur should be identified.
Phase
HYSYS is able to simulate solids, liquids, and gases. When working exclusively with gases and liquids, there is
little information required other than operating parameters. Using the fluid package specified and equilibrium
data, HYSYS will determine the vapor and liquid fractions. When modelling solids, additional information is
required. Because solids are more heterogeneous than liquids and gases, information such as the size of the
particles used, chemical composition, and moisture content must be input into a simulation (AspenTech).
Fluid Package
There are numerous fluid packages to choose from in HYSYS, however most simulations can be accomplished
with one of five fluid packages. If the system is entirely gases or nonpolar liquids, then Peng-Robinson will work
well. If it contains electrolytes in the reaction, NRTL electrolyte will be effective at simulating the reaction. If
simulating high pressure gases where the boiling points of the components are known, UNIQUAC will
accurately simulate the system; if the boiling points are unknown UNIFAC may work better. If the reaction
contains polymers, the SAFT fluid package is able to account for the properties in the reaction (Washington
State University).
HYSYS Reactions
Before entering the simulation environment, certain steps must be taken to ensure that HYSYS is able to create
a model that will be useful. A component list must be created, the reactions occurring, including unwanted
reactions, should be noted, and the fluid package must be specified, and the type reaction to be simulated must
be selected.
Components
The input components must be selected that will be reacting. To do so, go to the tab labeled as component list.
There is the option to add a new component. The components can be searched for by either their scientific or
common names. It is not necessary to select the products of the reaction at this step and HYSYS will be able to
determine the products. HYSYS is also able to determine any intermediate components that must be created
during a reaction.
Conversion Reaction
A conversion reaction is the simplest type in HYSYS. A conversion reaction operates on a stoichiometric basis
and will run until either the limiting reagent is exhausted or until the specified conversion has been achieved.
These reactions do not function well with other reactions occurring simultaneously and should be used
exclusively with other conversion reactions (Reactions in HYSYS). When specifying the conversion fraction it is
important to use the percent form rather than the decimal form; meaning input 50 rather than .5 for half
conversion.
Equilibrium Reaction
Equilibrium reactions require more inputs than conversion reactions do. They rely upon the reactions
equilibrium constant, Keq. There are many different ways to input Keq into HYSYS. The first method is to
assume that the equilibrium constant has a set value and input the desired value. The next method is to use a
relationship to determine the equilibrium constant as a function of temperature and tabulate a series of
equilibrium constants over the applicable temperature range. HYSYS is able to generate equilibrium constants
for systems that behave in an ideal manner using the Ideal Gas Gibbs Free Energy Coefficients. Equilibrium
reactions should be performed in the Equilibrium Reactor, General Reactor, or Gibbs Reactor although the
stoichiometry will be a factor when using the Gibbs Reactor. The simulation is not accurate or useful when
performed in a CSTR or PFR (Reactions in HYSYS).
Kinetic Reaction
Kinetic reactions require an input of the reaction parameters. A kinetic reaction depends on the parameters
unique to the system and the concentration of the reactants as well as the products. The parameters required
are the reaction constants, k, activation energies, E, and the pre-exponential factors, A. The reaction order is
input by the user so that HYSYS may know how to treat the reaction as a function of the concentrations. This
reaction type also ahs the possibility for a backwards reaction, however, this will only occur if the activation
energy and pre-exponential factors have been input for the reverse reaction. Kinetic reactions are best
simulated using a CSTR or a PFR (Reactions in HYSYS).
Managing Reactions
When managing reactions, the reactions that will occur must be specified in stoichiometric balance. This step is
key to the simulation being successful because if a reaction should occur and is not listed, HYSYS will not have
that reaction occur. In addition, this step is how the product of a reaction are inserted into the simulation
environment as they were not added in the component list. This is also the step where any reaction parameters
are input into HYSYS. A shortcoming of early HYSYS versions is that only two significant figures will be
displayed even when additional digits are included making it potentially confusing if sharing a simulation with
others. The other convention of not for HYSYS reaction management page is that the Reaction Heat is defined
such that exothermic reactions are positive, contrary to how heat of reaction is usually defined (Reactions in
HYSYS).
HYSYS Reactors
In general, the user will attach a defined reaction set, generated as described above, to each reactor. This
allows precise coordination of reactions that may be occurring in different units in the entire process.
Plug Flow Reactors are tubular reactors that assume perfect radial mixing and approximate zero axial
dispersion (Towler, 2012). A PFR is used primarily for gas phase reactions. HYSYS PFRs can utilize kinetic,
equilibrium, and heterogenous catalysis reaction types (Rice). The user must define an inlet streams and an
outlet stream; like most HYSYS units, multiple streams can enter the same unit. An optional energy stream can
be specified to either provide or remove heat; if no stream is specified, HYSYS assumes that the unit operates
adiabatically. However, depending on user specifications, HYSYS can determine required energy for the
specified operation.
Defining PFR Stream Conditions
The user can view parameters and variables resulting from the integration of physical specifications and the
specified chemical reaction after the operation converges.
Unique Parameters
The user must define physical properties of the reactor such as volume, cross sectional area, and length.
Based on geometry, only two of the three parameters must be specified. Additionally, the program provides the
option to define a number of tubes included in the unit. The specified length will encompass all tubes.
Pressure drop through the PFR can be defined by the user, approximated as zero, or left for HYSYS to
calculate. User-defined pressure drops can be useful in accordance with the process as a whole but a zero
approximation can serve for initial simulations if a pressure drop is not know. HYSYS will calculate using
the Ergun equation.
A void fraction must be specified with unity referring to zero reactor packing. If a value other than unity is
specified, the user must input data for the packing. Note that this data has a purely physical relationship with
the system such as mean particle size, solid density, solid heat capacity, etc. and does not relate the the
chemical reaction occurring in the unit. If the PFR is using a reaction set with a Heterogeneous Catalytic
Reaction, that information will be specified in the reaction itself.
Temperature Throughout PFR
Sub-volume Integration
The HYSYS PFR divides the unit into sub-volumes based on total length where calculations occur throughout
the PFR. The default number of sub-volumes is 20, but this number can be specified by the user. Of course, a
higher number of sub-volumes will generally lead to a more accurate simulation but may be unnecessary given
the operation or limitations due to time and computation capacity. Properties of unresolved sub-volumes can be
user-specified using the "Minimum Step Fraction" and "Minimum Step Length" inputs. The Performance tab
can provide useful information about various variables and their values in each sub-volume. Additionally, after
convergence, the user can view various graphs of process variable changes throughout each sub-volume.
The Continuous Stirred Tank Reactor assumes perfect mixing throughout the volume of the reactor and the
outlet conditions are approximated as equal to conditions inside the reactor. The "General Reactors"
(Equilibrium Reactor, Conversion Reactor, Gibbs Reactor) each is a CSTR with a specialization in its
corresponding HYSYS Reaction Type. The kinetics, equilibrium, and heterogeneous catalysis reaction types
can be used with the generic CSTR.
The CSTR requires at least one input stream and can consider both vapor and liquid phases internally with
corresponding liquid and vapor outlets. Primarily, CSTRs are used for liquid reactions, and thus the vapor outlet
can be omitted, but the option exists nonetheless. The user can also omit the liquid outlet but this is not
recommended and a PFR should be considered instead.
As with the PFR, an optional energy input can be specified or omitted to assume an adiabatic operation.
Additionally, HYSYS can calculate the energy input given that the user specifies the appropriate variables.
A pressure drop is unlikely to be substantial with a CSTR but can be entered by the user; the default pressure
drop is assumed to be zero, or HYSYS can calculate a pressure drop based on outlet stream information. The
volume should be calculated or estimated and user-defined on the unit information page. Based on gemoetry,
the user will need to enter two of the following: volume, diameter, or height. The default geometry is cylindrical,
and the user can choose a verital or horizontal arrangement. An option exists to use a spherical CSTR as well.
Unique to the CSTR, an option exists to model as a flash drum separator if a solution cannot be found. This
option may enhance or limit the desired outputs depending on the situation.
Like the PFR, after convergence, the CSTR unit page can show parameter and variable outputs based on
integration of physical specifications and the chemical reaction.
Equilibrium Reactor
The Equilibrium Reactor is a CSTR with a specialization in equilibrium reactions and thus can only function with
reaction sets including that reaction type. The outlets from this reactor will be in a state of chemical and
physical equilibrium according to parameters defined in the reaction set; as a consequence, the operation is
extremely sensitive to input parameters and variables. The user might find it easier to use the Gibbs Reactor in
situations where sensitivity affects the program's ability to reach convergence.
Conversion Reactor
The Conversion Reactor is a CSTR with a specialization in conversion reactions and thus can only function
with reaction sets including that reaction type. Unique to this reactor, conversion X becomes a process variable
defined as
where A is the base component of the reaction. Like other variables, this can be solved for by HYSYS or
specified by the user depending on the degrees of freedom analysis.
Conversion is defined through the base component specified when defining the reaction. The HYSYS
conversion equation provides the capability to define conversion based on temperature to the first and second
powers, for the second and third terms, respectively, of the equation. If those terms are set to zero, conversion
will proceed as a constant value defined in the first term of the equation. In the figure, conversion is not
temperature dependent and will convert 50% of the base component to products.
Due to the simplicity of this reaction type, this reactor can integrate multiple different reactions in the same unit.
The product of one reaction can serve as the reactant of another, and so on. This can be extremely useful for
complex reactor designs.
Gibbs Reactor
Choosing a Gibbs CSTR Reactor in HYSYS
The Gibbs Reactor is an extremely unique CSTR in that it does not require a reaction set to be attached in
order to function. The Gibbs Reactor will simply produce an outlet in which the Gibbs free energy of the mixture
is minimized (AspenTech, 2005). Of course, a reaction set can be attached to this reactor, but it is important to
note that any parameters specified in the set will not be included in the simulation as the minimization of free
energy will be the dominant simulation method. An exception to this rule is the stoichiometry of the reaction set.
Without a set, stoichiometry will not be considered in the simulation; however, with an attached reaction set
with stoichiometric parameters, the simulation will account for them and the outlet conditions can change.
However, if a set is attached, only the components specified in the set will reach an equilibrium point; other
components will be neglected.
The Gibbs Reactor can be very useful if the user does not possess any data pertinent to the reaction or desires
only a simulation of the equilibrium state. At the very least, the Gibbs Reactor can provide simulation estimates
as a starting point for a more rigorous simulation through another reactor type.
In the equations, , , and are the rate constants in bubble, emulsion, and cloud phases respectively.
Similarly, , are mass transfer coefficients between bubble and cloud and cloud and emulsion. Lastly,
the three concentrations are the concentration of the species A in three phases. In a fluidized bed simulation,
more equations are used to calculate a more detailed result, but these are the most basic and important
equations when designing a fluidized bed reactor (University of Michigan, 2016).
In terms of its setup, the fluidized bed reactor siumulation in Aspen Plus is similar to those of the other types of
reactors in Aspen HYSYS, but different in a sense that information about solid needs to be specified. As the
initial step, the units and the components which exist in the system should be set and the property method
which is similar to the fluid packages of Aspen HYSYS must be selected to closely model the solids in the
actual system. Once all the specification is made, then the input and output streams of the reactants and
products must be connected to the bottom and top of the reactor respectively. In addition, the inlet and outlet
stream of solid particles must be connected to the left and right sides of the reactor respectively, even though
the actual physical system may not have a solid particle stream entering or leaving the reactor. However, if a
fluidized bed reactor requires a means of recovering the catalyst solid, a cyclone and a dryer may be used
together to achieve to recover the solid particles. Generally, cyclone is a more effective way of separating gas
from solid than gravity settling chamber (Peters, 2003). However, fabric filters, venturi scrubbers, and dry
electrostatic precipitators are other options for separating solid from gas (Seider, 2004). Also, if there is a need
to dry the solid particles, a dryer can be used. Specifically, if the solid particles are sensitive to thermal
decomposition, spray drier may be used, as long as the catalyst can withstand the high pressure required for
droplet formation (Ulrich 1984). Finally, after all the necessary equipment is set up in the simulator, the mesh
and distribution function is checked to see if the reasonable output is obtained from the simulation. In wiki-
page, the detailed steps and screenshots obtained from Aspen Tech manual is shown below and only cyclone
is shown in the page for brevity.
After clicking "New" in the upper left hand corner, take a note of a variety of installed templates listed in the left
sidebar. Select the Solids category.
The desired unit set may be chosen either from the dropdown in the Units group on the Home tab, or from the
Setup-> Specifications of the Navigation Pane
Step 3: Find Compound
Compound Selection
This is a part that is different from Aspen HYSYS. In some cases, the actual system which we are trying to
model only has solid catalysts inside the reactor and if designed properly, the catalysts should not leave the
reactor. However, in order for Aspen Plus to model a system with a solid stream, it is necessary to define the
solid particles as solid stream.
Property Selection
This step is similar to the fluid package selection in Aspen HYSYS. The only notable part about this step is that
for the type of the solid stream, Aspen Plus manual recommends choosing "IDEAL" as this is good enough for
most purposes.
Property Selection
This step may be required because the properties for solids are different from the conventional properties for
fluids.
PSD mesh is created and necessary parameters such as the size range of the particle size distribution is set.
If a stream only has a solid component, only fill out the CI Solid tab within this form and leave the Mixed tab
blank. If a stream is partially solid, then it is necessary to fill out both streams. Both the Specifications and
Particle Size Distribution sections must be filled out at least.
A previously specified mesh could be used but a new PSD mesh ID can be selected from the dropdown menu.
This step is done to populate the PSD for a specific stream. After all the inputs are entered, calculate
"Calculate" to obtain a plot of the defined PSD. This can be used to check if mesh and function match.
Simulation Sample
A fluidized bed reactor is put on the flowsheet. The solid stream enters from the left and exits on the right side
of the reactor. In the reaction effluent. The inlet stream of the reactants enters the reactor from the bottom and
the reaction effluent exits to the top. stream, some of the solid particles will be included in it. Therefore, a
cyclone is used to separate the solids and send it back to the solid stream.
Simulation
Degrees of Freedom
A degree of freedom analysis will assist in reaching a state of convergence for the reactor and downstream
units (Felder, 2005). For a reactor,
in which the number of degrees of freedom is expressed as the number of unknown variables plus the number
of reactions occurring minus the number of material balances able to be performed on the system (Wikibooks,
2014). In order for the simulation to converge, the user must specify as many variables as existing degrees of
freedom. The simulation will then calculate unspecified variables.
Conclusion
HYSYS simulations are an excellent starting point for designing a plant; but, they can also be used after
completion to check for accuracy in the sizing and rating of the equipment. This will help to ensure that a plant
is safe for employees and will have safety precautions in place to prevent dangerous incidents.
As far as fluidized bed reactor simulation is concerned, Aspen Plus is a highly capable tool that allows the user
to investigate how different factors affect the design of the actual fluidized bed reactor. Especially after the
fluidized bed reactor is simulated, the user can obtain numerous relevant information regarding the reactor
such as the dimensions of the reactor and heat removal requirements. However, it is important to note the fact
that the output from the simulation needs to be checked constantly to make sure that all of the values fall in a
reasonable range. Due to the fact that manual calculation for the fluidized bed reactor is burdensome and
requires so many parameters, it is sometimes difficult to check for the reliability of the values given by the
simulation. Still, as long as the users are aware of the fact that the simulation may not be perfect, Aspen Plus
provides a convenient way to model and handle a process that involves solid and more complex reactors such
as fluidized bed reactor.
Additional Options
In general, the AspenPlus simulation program can handle more rigorous process simulation. Several other
types of simulation programs are available as well.
If reactor simulation through a program fails, an engineer can execute manual simulation for a unit by hand or
through Microsoft Excel, Matlab, or another computational method. Because of the manual method, the results
from this simulation should be more intuitively clear and can be added to the overall process on HYSYS absent
an actual reactor and/or reaction.
References
Washington State University's Gene and Linda Voiland School of Chemical Engineering and Bioengineering,
"Basics of HYSYS"
G.P. Towler, R. Sinnott, Chemical Engineering Design: Principles, Practice and Economics of Plant and
Process Design. p.186-194, Elsevier (2012).
REC Silicon. REC Silicon's Fluidized Bed Reactor (FBR) Process. (2016)
R.M. Felder, R.W. Rousseau, Elementary Principles of Chemical Processes. 3rd edition, Wiley (2005).
L.F. Brown, H.S. Fogler, Diffusion and Reaction in Porous Catalysts. Chapter 12 (2008)
W.D. Seider, J.D. Seader, D.R. Lewin, Process Design Principles: Synthesis, Analysis, and Evaluation, Wiley:
New York, 2004.
M.S. Peters, K.D. Timmerhaus, Plant Design and Economics for Chemical Engineers, 5th Ed., McGraw-Hill:
New York, 2003.
G.D. Ulrich, A Guide to Chemical Engineering Process Design and Economics, Wiley: New York, 1984
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