Práctica 1 - Balanced Based Reactors

Reactor Modeling with Aspen Plus
Balanced Based Reactors

Objective: Detailed introduction to the specification and results of RYield and RStoic reactor models
Aspen Plus References: Unit Operation Models Reference Manual, Chapter 5, Reactors
2002 AspenTech. All Rights Reserved.

Shortcut reactor models
RYield RStoic
Not Predictive requires yield or conversion input Performs mass and heat balances only
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Aspen Technology, Inc.
RYield: Yield Reactor

Performs mass and energy balance calculations based on a yield distribution Is used to simulate reactors in which inlets to the reactor are not completely known but outlets are known (e.g., to simulate a furnace)
Material (Any number) Heat (Optional) Heat (Optional) Water Decant (Optional) Material (One)
RYield: Yield Definition

Use the Setup Yield sheet to define component yields
Define yield as either moles or mass of a component per unit
mass of feed Molar balance not enforced

Atom balance not enforced No reaction stoichiometry required
Use the Setup Yield sheet to specify inert components to be excluded from yield calculations Yields are normalized to maintain overall material balance
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RYield: Example
1000 lb/hr Coal IN
RYield
70 lb/hr H2O 20 lb/hr CO2 60 lb/hr CO 250 lb/hr tar 600 lb/hr char OUT
RYield: Reactor Conditions

Use the Setup Specifications sheet to specify two of:
Temperature Pressure Molar Vapor Fraction Duty
Can model one-, two- and three-phase reactors
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RYield: Reactor Conditions
RYield: Specifying Yield
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RYield: Solids
Solid components can be created or changed
Change particle size distribution on the Setup PSD Sheet Change their component attributes on the Setup Component
Attr. Sheet
RYield: Results
Summary
Outlet temperature and pressure Heat duty Net heat duty Molar vapor fraction
Mass, mole and enthalpy balance Phase equilibrium of the outlet stream
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RYield: User Routines

User-supplied yield subroutine can make a model more predictive
Calculate the component flow rates for each component
RStoic: Stoichiometric Reactor

Performs mass balance calculations based on reaction stoichiometry and flashes the outlet stream Used when reactions kinetics are unknown or unimportant
Material (Any number) Heat (Optional) Heat (Optional) Water Decant (Optional) Material (One)
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RStoic: Specifications (1)

Use Setup Reactions sheet to specify the Stoichiometry and molar extent or conversion for each reaction Use Setup Specifications sheet to specify the reactor outlet operating conditions
Two of temperature, pressure, duty and vapor fraction The phases to consider in flash calculations (Default: Vapor-
Liquid)
RStoic: Specifications (2)
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RStoic: Reactions (1)

Reaction stoichiometry
Reactants have - stoichiometric coefficients Products have + stoichiometric coefficients
Multiple reactions
Simultaneous reactions (or Independent Reactions) Example: CH2ClCH2Cl HCl + CHCl=CH2
CH2ClCH2Cl C2H2 + 2HCl
Series reactions (or Chain Reactions) Use products from previous reactions as reactants Example: C3H6 + C6H6 C9H12
C3H6 + C9H12 C12H18

Each reaction requires an extent or fraction conversion Reaction extent is: rate of moles generated for any component that components stoichiometric coefficient Fraction conversion is: Fractional conversion of a key reactant component
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RStoic: Heats of Reaction (1)

In general no need to enter heats of reaction
Calculated from the inlet and outlet material stream enthalpies
Heat of Reaction
= Enthalpy Leaving block
Enthalpy Entering block
- Added or Cooling duty
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Use the Setup Heats of Reaction sheet to calculate or specify the heats of reaction
For this calculation type Do not calculate heat of reaction Calculate heat of reaction Specify heat of reaction You must specify Nothing Rxn No., Reference Component RStoic reports Nothing Heats of Reaction
Rxn No., Reference Reactor heat duty Component, Heat of based on the Reaction specified heats of reaction

Must provide specifications for ALL reactions Use the same reaction number as given on Setup Reactions sheet The reference component must be a reactant for that reaction Heat of reaction are calculated:
At the specified reference conditions Based on consumption of a unit mole of the reference reactant
selected for each reaction
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Input
Results

Different reference states can be given, defaults are:
Specification
Default
Reference Temperature 25 C Reference Pressure Reference Fluid Phase 1 Atm Vapor Phase
For the same effect; Adjust the heats of formation (DHFORM) of one or more components to make the heat of reaction match data
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If the specified heat of reaction differs from the heat of reaction that Aspen Plus computes from the heats of formation at reference conditions
RStoic adjusts the calculated reactor heat duty to reflect the
differences Outlet stream enthalpy will not be consistent with reactor duty except:
Heat duty set to zero. Outlet temperature will include specified heat of reaction
RStoic: Selectivity (1)

Comparison of the ratios of the selected component produced in the reaction to the reference component consumed in the reaction on a real and ideal basis Use Selectivity sheet to calculate product selectivities
Specify the selected product component and reference reactant component
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Selectivity is calculated as: SP,A =
[ ] [ ]
P A P A
real
ideal
Where: P = Change in number of moles of selected component before and after the reaction A = Change in number of moles of reference component before and after the reaction

Real: Changes that actually occur in reactor from mass balance Ideal: Assumes no reactions are present, except for the one that produces the selected component from the reference component Example a1 A + b1 B c1 C + d1 D c2 C + e2 E p2 P a3 A + f3 F q3 O
Selectivity of P to A =
Moles of P produced Moles of A consumed
][ ]
a1*c2 c1*p2 Aspen Technology, Inc.
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In most cases, selectivity ranges between 0 and 1
If the selected component is also produced from components
other than the reference component, selectivity may be greater than 1 If the selected component is consumed in other reactions, selectivity may be less than 0
RStoic: Results (1)

Summary Outlet temperature and pressure Heat duty Net heat duty Molar vapor fraction Mass, mole and enthalpy balance Phase equilibrium of the outlet stream Reactions The calculated/specified molar extent The calculated/specified heats of reaction (Optional) The Selectivity of product component with reference to a reactant component (Optional)
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RStoic: Results (2)
RStoic: Workshop 1 (1)

Objective: Model the isometric reactions of 1-Butene and to determine the selectivity of Isobutylene to 1-Butene. Show how to enter reactions and review the Reactor Conditions RStoic results
REACTOR
FEED PRODUCT
Pressure 1.96 Bar Temperature 400 C
Temperature 16 C Pressure 1.96 Bar N-Butane 35000 kg/hr 1-Butene 10000 kg/hr Cis-2-Butene 4500 kg/hr Trans-2-Butene 6800 kg/hr Isobutylene 1450 kg/hr
Use the RK-SOAVE physical property method
Filename: WK1-RSTOIC.BKP
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ReactionIsomer
reactions
1-Butene Isobutylene 4 (1-Butene) Propylene + 2-Methyl-2-Butene + 1-Octene Cis-2-Butene Isobutylene 4 (Cis-2-Butene) Propylene + 2-Methyl-2-Butene + 1-Octene Trans-2-Butene Isobutylene 4 (Trans-2-Butene) Propylene + 2-Methyl-2-Butene + 1-Octene
Fraction Conversion 0.36 0.04 0.36 0.04 0.36 0.04

What is the selectivity of Isobutylene to 1-Butene?
What are the heats of reaction for each of the reactions?
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Práctica 1 - Balanced Based Reactors

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Reactor Modeling with Aspen Plus

Balanced Based Reactors

Balanced Based Reactors

Balanced Based Reactors

2002 AspenTech. All Rights Reserved.

2002 AspenTech. All Rights Reserved.

Aspen Technology, Inc.

Reactor Modeling with Aspen Plus

Balanced Based Reactors

RYield: Yield Reactor

2002 AspenTech. All Rights Reserved.

RYield: Yield Definition

mass of feed Molar balance not enforced

2002 AspenTech. All Rights Reserved.

2002 AspenTech. All Rights Reserved.

Aspen Technology, Inc.

Reactor Modeling with Aspen Plus

Balanced Based Reactors

1000 lb/hr Coal IN

2002 AspenTech. All Rights Reserved.

RYield: Reactor Conditions

Can model one-, two- and three-phase reactors

2002 AspenTech. All Rights Reserved.

2002 AspenTech. All Rights Reserved.

Aspen Technology, Inc.

Reactor Modeling with Aspen Plus

Balanced Based Reactors

RYield: Reactor Conditions

2002 AspenTech. All Rights Reserved.

RYield: Specifying Yield

2002 AspenTech. All Rights Reserved.

2002 AspenTech. All Rights Reserved.

Aspen Technology, Inc.

Reactor Modeling with Aspen Plus

Balanced Based Reactors

2002 AspenTech. All Rights Reserved.

2002 AspenTech. All Rights Reserved.

2002 AspenTech. All Rights Reserved.

Aspen Technology, Inc.

Reactor Modeling with Aspen Plus

Balanced Based Reactors

RYield: User Routines

2002 AspenTech. All Rights Reserved.

RStoic: Stoichiometric Reactor

2002 AspenTech. All Rights Reserved.

2002 AspenTech. All Rights Reserved.

Aspen Technology, Inc.

Reactor Modeling with Aspen Plus

Balanced Based Reactors

RStoic: Specifications (1)

2002 AspenTech. All Rights Reserved.

RStoic: Specifications (2)

2002 AspenTech. All Rights Reserved.

2002 AspenTech. All Rights Reserved.

Aspen Technology, Inc.

Reactor Modeling with Aspen Plus

Balanced Based Reactors

RStoic: Reactions (1)

CH2ClCH2Cl C2H2 + 2HCl

2002 AspenTech. All Rights Reserved.

RStoic: Reactions (2)

2002 AspenTech. All Rights Reserved.