Aspen Reactors

Amanda Hamilton, Jonathan Kalman,

Harrison Kraus, Jenny Lam, Sophie Levy,
Jacob Salem
Stoichiometry of Methane Steam Reformation

CxHy + x H2O + heat → x CO + (x + y/2) H2

● Using natural gas/methane (CH4) for ease of explanation

CH4 + H2O + heat → CO + 3 H2

Adding a Reaction in Aspen
Adding a Reaction in Aspen
RYield
● Only one input feed
● Basis Yield = amount of component in the
output / amount input
● Ideal when lacking exact specifications about
Source: http://www.just.edu.jo/~yahussain/files/Reactors.pdf
stoichiometry and kinetics
● Specifications (need 2)
○ Need either:
■ Temperature / pressure
■ Temperature change
○ And one of:
■ Temperature
■ Pressure
■ Heat duty
■ Vapor fraction
RStoic
● Uses similar streams as RYield
● Ideal for known reaction stoichiometry
○ Kinetics may be unknown or unimportant
● Specifications (need 2) Source: http://www.just.edu.jo/~yahussain/files/Reactors.pdf

○ Need either:
■ Temperature
■ Pressure
○ And one of:
■ Temperature
■ Pressure
■ Duty
■ Vapor fraction
RStoic - Additional Optional Specifications
Combustion Selectivity

Heat of Reaction
REquil

● Ideal for:
○ Reactions with an equilibrium phase
○ Vapor and liquid product streams
● Inputs Source: http://www.just.edu.jo/~yahussain/files/Reactors.pdf
○ Material streams
○ Reaction
○ Extent of reaction (optional)
● Calculates equilibrium conditions based on thermodynamic data
● Outputs
○ Vapor AND liquid product streams ** No kinetics or stoichiometry needed,
○ Keq but does not do a rigorous analysis
RGibbs

● Subset of equilibrium reactors

● Ideal for:
○ Equilibrium systems with a solid phase
○ Finding phase and/or chemical equilibrium
● Inputs Source: http://www.just.edu.jo/~yahussain/files/Reactors.pdf

○ Material streams
○ Reactions (If phases are constrained)
● Predicts equilibrium conditions by minimizing the Gibbs Free Energy
● Outputs
○ Product streams ** No kinetics or stoichiometry needed,
but does not do a rigorous analysis
Reaction Kinetics

Source:
RBatch and RCSTR

● RBatch
○ Used to model batch or semi-batch reactor
○ 1, 2 or 3 phases
○ Continuous vapor vent, delayed or continuous feeds (optional)

● RCSTR
○ Used to model continuous stirred tank reactor
■ Contents of reactor has the same properties as the outlet stream
○ 1, 2 or 3 phases
RBatch - Specifications

● Pressure specifications
● Reactor operating specification
and associated parameters
○ Constant temperature
○ Temperature profile
○ Constant heat duty
○ Heat duty profile
○ Constant coolant temperature
○ Heat transfer user subroutine
● Phases present in the reactor
○ No solid phases
RBatch - Kinetics and Stop Criteria

● Reaction kinetics
● Stop criteria variables
○ Time elapsed
○ Mole or mass fraction of a component
○ Conversion of a component
○ Total moles or mass of material
○ Total volume, temperature, pressure,
or vapor fraction in the reactor
○ Mole or mass flow rate in vent
○ System property (i.e viscosity)
RBatch - Operation Times & Outputs

● Specify operation times

○ Batch cycle times
○ Calculation times for
profile results
● Some outputs
○ Time which stop criteria
satisfied
○ Heat load per cycle
○ Min and max reactor
temperatures
RCSTR - Specifications
● 2 design variables
○ Pressure
○ Temperature or heat duty
● Valid phases
● Reactor specifications (phase dependent)
○ Reactor volume
○ Residence time
○ Phase volume, fractions, or residence time
● Reaction kinetics
● Some outputs
○ Heat duty
○ Phases
○ Residence time
RPlug

● Rigorous simulation of ideal plug flow reactor

● 7 types of RPlug specifications
○ No input required
■ Adiabatic
○ Input required
■ Specified temperature
■ Constant thermal fluid temperature
■ Co-current thermal fluid
■ Counter-current thermal fluid
■ Specified thermal fluid temperature profile
■ Specified external heat flux profile
RPlug - Specifications

Specified temperature Specified external heat flux profile

● Temperature input ● Location in reactor (fraction of reactor

● Location in reactor (fraction of reactor length)
length) ○ Heat flux at location
RPlug - Specifications
Co-current thermal fluid Counter-current thermal fluid

Constant thermal fluid temperature Specified thermal fluid temperature profile

● Overall heat transfer coefficient

● Thermal fluid temperature
● Location in reactor (fraction of reactor length)
○ Temperature at location
RPlug - Configuration

● Required
○ Reactor length
○ Reactor diameter
● Optional
○ Number of tubes
○ Varying diameter
RPlug - Catalyst

● Must indicate catalyst present

● Three specifications
○ Catalyst loading
○ Particle density
○ Bed voidage
Pros/Cons of Kinetics-Based Reactors
Pros
● More accurate representation of
reactions
● Allows reversible reactions to be
properly represented
Cons
● Can only be used if kinetics are
known
● More intense calculations can
slow down simulation
● RBatch and RPlug can only have
one feed
Conclusions

● Reactor requirements differ based on their inputs

○ Number of Feeds
○ Stoichiometry
○ Kinetics
○ Various reactor and feed properties
● Rigorous models stay true to real-life standards
○ Other models still valid for estimation
● Select the appropriate reactor based on information you have
○ Type of reaction
○ Kinetics, Stoichiometry, etc.
Sources

Aspen Plus

https://web.ist.utl.pt/ist11038/acad/Aspen/AspUserGuide10.pdf

http://www.just.edu.jo/~yahussain/files/Reactors.pdf

http://www.chemengr.ucsb.edu/~ceweb/courses/che184b/aspenplus/PolymersPlusUserGuideVolume2.pdf

https://dechema-dfi.de/kwi_media/Downloads/tc/Vorlesungen/Erlangen/slides_4.pdf
Thank you for listening!
Questions?