MULTI-PHASE AND CATALYTIC CHEMICAL REACTORS DESIGN SIMULATION TOOL - PowerPoint PPT Presentation

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MULTI-PHASE AND CATALYTIC CHEMICAL REACTORS DESIGN SIMULATION TOOL

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Title: MULTI-PHASE AND CATALYTIC CHEMICAL REACTORS DESIGN SIMULATION TOOL


1
MULTI-PHASE AND CATALYTIC CHEMICAL REACTORS
DESIGN SIMULATION TOOL
  • Jack R. HopperJamal M. SalehSandeep
    WaghchoureSandesh C. HegdeNiraj
    RamachandranLamar University, Beaumont, TX
    77710Ralph W. PikeLouisiana State
    UniversityBaton Rouge, LA 70803

2
Overview of Advanced Process Analysis System
Advanced Process Analysis System
On-Line Optimization
Process control
Process Modification
Reactor Analysis
Pinch Analysis
Pollution Index
Flowsheet Simulation
3
OBJECTIVE
To develop a User Friendly Simulation Package for
multi-phase catalytic and non-catalytic reactor
analysis as a component for the Advanced On-line
Process Analysis System for Pollution Prevention
4
REACAT REACTOR SIMULATION TOOL FEATURES
  • User Friendly input/ output interface
  • Graphical and Tabular Data Output
  • Extensive Selection of Reactor Models
  • Component Material Balances for Gas, Liquid and
  • Catalyst Phase
  • Total Energy Balance
  • Prediction of reactor hydrodynamics such as
  • pressure drop, power consumption, catalyst
    wetting
  • factor and flow regimes
  • Reactor Models with numerous Options

5
Classification of Homogeneous and Heterogeneous
Reactor Models
6
Reactor Definitions
  • Catalytic Packed Bed Gas or Liquid Reactants
    flow over a fixed bed of catalysts.
  • Catalytic Fluidized Bed The up-flow gas or
    liquid phase suspends the fine catalyst
    particles.
  • CSTR Gas-Liquid Liquid and gas phases are
    mechanically agitated
  • Bubble Gas-Liquid Bed Liquid phase is agitated
    by the bubble rise of the gas phase. Liquid phase
    is continuous.

7
Reactor Definitions (Contd..)
  • Trickle-Bed Concurrent down-flow of gas and
    liquid over a fixed-bed of catalyst. Liquid
    trickles down, while gas phase is continuous
  • Bubble-Fixed Bed Concurrent up-flow of gas and
    liquid. Catalyst bed is completely immersed in a
    continuous liquid flow while gas rises as
    bubbles.
  • CSTR Slurry Mechanically agitated
    gas-liquid-catalyst reactor. The Fine catalyst
    particles are suspended in the liquid phase by
    means of agitation. (Batch liquid phase may also
    be used)
  • Bubble Slurry Column Liquid is agitated by means
    of the dispersed gas bubbles. Gas bubble provides
    the momentum to suspend the catalyst particles.
  • Three-Phase Fluidized Bed Catalyst particles are
    fluidized by an upward liquid flow while gas
    phase rises in a dispersed bubble regime.

8
Reactor Types Included in the Reactor Simulation
Tool, ReaCat
Homogeneous Reactors
Plug Flow
CSTR
Batch
9
Reactor Types Included in the Reactor Simulation
Tool, ReaCat (Contd..)
Two-Phase Reactors
Gas /Liquid Catalytic Reactors
Fluidized Bed
Fixed Bed
Liquid
Gas-Liquid Reactors
Gas-Liquid Bubble Column
Liquid
Gas
Gas-Liquid CSTR
Gas
10
Reactor Types Included in the Reactor Simulation
Tool, ReaCat (Contd..)
Three-Phase Reactors
Three Phase Catalytic Reactors
Liquid
Gas
Liquid
Liquid
Liquid
Gas
Gas
Gas
Cocurrent Downflow Trickle Bed
Cocurrent Upflow Packed Bed
Bubble Slurry Column
Three-Phase Fluidized Column
Liquid
Gas-Liquid Catalytic CSTR Slurry Reactor
Gas
11
REACTION RATE MODEL OPTIONS
  • Power-law reaction rate or Langmuir- Hinshelwood
    model to
    account for the adsorption effects.
  • Correlations to estimate the external mass
    transfer effects and dispersion coefficients
  • Catalytic effectiveness factor estimation to
    account for intra-particle resistance
  • Flow Regime Options
  • Isothermal and non-isothermal/non-adiabatic
    conditions
  • Multi-reaction systems with up to 30 reactions
    and 36
  • components

12
Industrial Examples of Multi-phase and Catalytic
Reactors
  • Catalytic Gas/ Liquid Fluidized-bed Reactor
  • Fluid Catalytic
    Cracking
  • Production of Allyl Chloride.
  • Production of Phthalic Anhydride
  • Acrilonitrile by the Sohio Process
  • Catalytic Fixed Bed Reactor
  • Partial oxidation of O-xylene to Pthalic
    Anhydride Hydrogenation of
    Aromatics and Olefins
  • Dehydrogenation of Ethylbenzene to Styrene

13
Industrial Examples of Multi-phase and Catalytic
Reactors
  • Three-phase Reactor
  • Trickle-Bed
  • Catalytic hydro-desulfurization
  • Catalytic hydrogenation
  • Catalytic hydrocracking
  • Fixed-bed upward bubble-flow
  • Fischer-Tropsch
  • Coal liquefaction
  • CSTR Slurry
  • Hydrogenation of fatty oils and unsaturated fats.
  • Hydrogenation of acetone
  • Bubble-Slurry Column
  • Catalytic oxidation of olefin
  • Liquid-phase xylene isomerization
  • Three-phase fluidized Bed
  • Production of calcium acid sulfite
  • Coal liquefaction, SRC process

14
Industrial Examples of Multi-phase and Catalytic
Reactors
  • Gas-Liquid Continuous Stirred Tank Reactor
  • Oxidation of cyclohexane to adipic acid, cumene
    to cumene
  • hydroperoxide, and toluene to benzoic acid.
  • Absorption of SO3 in H2SO4 for manufacture of
    Oleum
  • Absorption of NO2 in water for the production of
    HNO3
  • Addition of HBr to alpha olefins for the
    manufacture of alkyl
  • bromide.
  • Addition of HCl to vinyl acetylene for the
    manufacture of
  • chlroprene.
  • Absorption of butenes in sulfuric acid for
    conversion to
  • secondary butanol.

15
Multi-phase Reactors- Advantages and Disadvantages
16
Multi-phase Reactors- Advantages and Disadvantages
17
Three-phase Reactors- Advantages and Disadvantages
18
Three -phase Reactors- Advantages and
Disadvantages
19
Three -phase Reactors- Advantages and
Disadvantages
20
Multi-phase Reactors- Advantages and Disadvantages
21
Comparison of Three Phase Trickle- Bed and Bubble
Fixed Bed Reactors
22
Comparison of Three Phase Suspended Bed Reactors
23
Gas-Liquid-Solid Contact in Three-phase Reactors
Particle
Bubble
External Diffusion
Internal Diffusion
Catalytic Surface
24
  • Theory of Catalytic Gas- Liquid Reactions
  • A(G) B(L) C
  • Gaseous reactant A reacts with non-volatile
    liquid reactant B on solid catalyst sites.
  • Mechanism Of Three- Phase Reactions-
  • Mass Transfer of component A from bulk gas to
    gas-liquid
  • interface
  • Mass transfer of component A from gas-liquid
    interface to bulk
  • liquid
  • Mass transfer of A B from bulk liquid to
    catalyst surface
  • Intraparticle diffusion of species A B through
    the catalyst pores
  • to active sites.
  • Adsorption of both or one of the reactant species
    on catalyst
  • active sites
  • Surface reaction involving at least one or both
    of the adsorbed
  • species

25
Common Flow Regimes in Industrial Catalytic
Gas- Liquid Reactors
26
Design Models For Catalytic Gas- Liquid Reactors
27
Correlations Used for the Three-Phase Catalytic
Reactors
28
Correlations Used for the 2-Phase Reactors
  • Gas Liquid Continuous Stirred Tank Reactor
  • 1. Maximum Gas Flow rate (QGmax) Zwietering
    (1963)
  • 2. Bubble diameter (db) Van Dierendonck (1970)
  • 3. Gas holdup (?G) - Van Dierendonck (1970)
  • 4. Liquid side Mass transfer coefficient (kL)
    Van Dierendonck (1970)
  • 5. Liquid side Mass transfer coefficient (kL) for
    single bubbles - Hughmark(1971)
  • Catalytic Liquid Fluidized Bed
  • Mass Transfer Coefficient (KL) Chu, Kalil and
    Wetteroth (1953)
  • Catalytic Gas Fluidized bed
  • 1. Voidage at Minimum Fluidization (?mf)
    Broadhurst and Becker (1975)
  • 2. Velocity at Minimum fluidization (Umf) Kunii
    and Levenspiel (1969 )
  • 3. Bubble Diameter (DB)- Horio and Nonaka (1984)
  • 4. Mass Transfer Coefficients (KBC and KCE)
    Kunni and Levenspiel (1969)
  • 5. Coefficient for Axial Dispersion (DGA)
    Yoshida,Kunii and Levenspiel(1969)

29
Calculation of Catalytic Effectiveness Factor
  • Catalytic Effectiveness Factor
  • where
  • - Thiele Modulus
  • 1st order reaction rate
  • Spherical Pellet
  • Cylindrical Pellet
  • Slab Pellet

30
Catalytic Fixed-Bed Reactor - Design Model
  • Mass Balance around the catalyst
  • Gas-Phase component mass balance (Plug Flow
    model)
  • Gas-Phase component mass balance (Dispersion
    model)
  • Energy Model

31
Catalytic Gas-Fluidized Bed Reactor- Design Model
  • Bulk Gas Phase( Bubble Phase)
  • Plug Flow-
  • With Axial Dispersion
  • Intermediate(Cloud- Wake) Phase
  • Catalyst (Emulsion) Phase
  • Energy Balance

32
Catalytic Liquid -Fluidized Bed Reactor-Design
Model
  • Liquid-phase component balance
  • Plug Flow-
  • (1)
  • Dispersion-

  • (2)
  • Catalyst (Emulsion) Phase
  • (3)
  • Energy Balance-

  • (4)

33
Gas-Liquid Agitated Tank- Design Model
  • Gas-phase Component Mass Balance
  • or


  • (1)
  • Liquid-phase Volatile-Component Mass Balance


  • (2)
  • Liquid-phase Non-Volatile-Component Mass Balance


  • (3)
  • Energy Balance



34
Three-Phase Gas-Liquid Catalytic Reactor- Design
Model(Trickle-Bed, Fixed-upflow Bubble-Bed,
Bubble Slurry Bed, 3-Phase Fluidized Bed)
  • Non-Volatile Liquid-phase mass balance
  • Volatile Liquid-phase mass balance
  • Boundary Conditions
  • At Z0
  • At ZL
  • Gas-phase mass balance
  • Component mass balance around the catalyst

35
Three-Phase Gas-Liquid Catalytic Reactor- Design
Model (CSTR Slurry)
  • Non-Volatile Component Liquid-phase mass balance


  • (1)
  • Non-Volatile Component Liquid-phase mass balance


  • (2)
  • Gas-phase mass balance
  • (3)
  • Component mass balance around the catalyst

  • (4)

36
ReaCat Start up screen
Rate Law
Inlet Temperature and Pressure, Energy Model
Selection
Reaction Rate Constant
Physical Properties of Components
Reactor Specifications
Reaction Stoichiometry
Run
37
REACTION
Reaction Phase Menu
38
REACTOR TYPE
  • Reactor Type Menu

39
Global Options
40
Physical Properties
41
Reaction Stoichiometry
42
Reaction Rate
43
Rate Constant
44
Reactor Specifications
45
Graphical Output of the ReaCat Program
46
Reactor Flow-Sheeting
47
ReaCat, Test Cases
48
ReaCat, Test Cases
49
ReaCat, Test Cases
50
ReaCat, Test Cases
51
ReaCat, Test Cases
52
Sulfuric Acid Production by Contact Process
53
Parameters and Operating Conditions for the
Sulfuric Acid Contact Process
54
Graph of Temperature v/s Tube Length for Contact
Process
55
Graph of Concentration v/s Tube Length for
Contact Process
56
Graph of Conversion v/s Tube Length for the
Contact Process
57
SO2 Conversion v/s Inlet Temperature
58
SO2 Conversion v/s Inlet
Flowrate
59
CONCLUSION
  • A Package for multi-phase catalytic and
    non-catalytic reactors has been developed which
    demonstrates the capability to handle complex
    Material and Energy Balances and associated
    correlations.
  • Features to Be Added-
  • Add a utility to perform reaction rate
    optimization. This is very useful when reaction
    rate is not known.
  • Build a kinetic database of specific industries
    such as Sulfuric Acid and Ammonium Phosphate.
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