1. John Edwards, P&I Design Ltd
CHEMCAD Seminar
Reactions
John Edwards, P&I Design Ltd
January 2015 1

2. REACTIONS CHEMCAD MODELS
SIMULATION SUITE
CHEMCAD SOFTWARE
REACTIONS CHEMCAD MODELS
Kinetic - Plug flow reactor
- Continuous stirred tank reactor
Stoichiometric - Single stoichiometric reaction
Gibbs - Minimizes Gibbs free energy at equilibrium
- Combustion process
- Fast reactions
Equilibrium - Reactions with specified conversions

3. CRYOGENIC BATCH REACTOR OPTIMISATION
REACTIONS KINETIC REACTOR BIO-MASS OXIDATION REACTION
CRYOGENIC BATCH REACTOR OPTIMISATION
Section 7 page xxx, Case 7.07 (Edition 3)
Exercise Objectives
Stoichiometric reactor to simulate a bio-mass process
Process Description
Glucose and benzene degradation to form a biomass, carbon dioxide and water
Some of the biomass will decay. The reactions are as shown.
Simulation
Isothermal at 25°C mass bases stoichiometry with user based specified rate equations
Continuous stirred tank reactor (CSTR) with volume 1698 m3

4. CRYOGENIC BATCH REACTOR OPTIMISATION
REACTOR SEMINAR BIO-MASS KINETIC OXIDATION REACTION
CRYOGENIC BATCH REACTOR OPTIMISATION

5. CRYOGENIC BATCH REACTOR OPTIMISATION
REACTIONS STOICHIOMETRIC REACTOR USER SPECIFIED FUEL CELL
CRYOGENIC BATCH REACTOR OPTIMISATION
Exercise Objectives
1. Stoichiometric reactor to generate H2 from H2O = H O2
2. User UnitOp carries out two reactions H2 → 2H+ +2e− + O → H2O ∆q=48.7 kJ/mol
(Faraday = coulomb or amp sec 1 mol/sec = 3.6 kmol/h = amp/cell)
3. Controllers to drive reaction rate and cell power output

6. CRYOGENIC BATCH REACTOR OPTIMISATION
REACTIONS STOICHIOMETRIC REACTOR USER SPECIFIED FUEL CELL
CRYOGENIC BATCH REACTOR OPTIMISATION
Section 15 page 513 Case 15.03

7. CRYOGENIC BATCH REACTOR OPTIMISATION
REACTIONS GIBBS REACTOR ANTHRACITE GASIFICATION
CRYOGENIC BATCH REACTOR OPTIMISATION
Exercise Objectives
Create combustion solid user component
Set up Gibbs reactor for coal gasification
Process Description
Gasify anthracite coal in presence of oxygen using Gibbs Reactor
Reaction Phase Vapor or mixed phase
Operating isothermally at 800°F and 14.7 psia
Specify solids Carbon Anthracite Silicon Dioxide
2. Gases cooled to 230°F
Case Data
Coal Specification
MW 500
Composition (weight %) C 83 H 2.5 O S 0.5 N 0.9 Si 10.1

8. CRYOGENIC BATCH REACTOR OPTIMISATION
REACTIONS GIBBS REACTOR ANTHRACITE GASIFICATION
CRYOGENIC BATCH REACTOR OPTIMISATION
New component composition as weight %
Reactor Component Element Matrix converts to stoichiometric values
Solid heat capacity changes with temperature mean value used

9. CRYOGENIC BATCH REACTOR OPTIMISATION
REACTIONS GIBBS REACTOR ANTHRACITE GASIFICATION
CRYOGENIC BATCH REACTOR OPTIMISATION

10. CRYOGENIC BATCH REACTOR OPTIMISATION
REACTIONS GIBBS WITH EQUILIBRIUM COAL GASIFICATION & SYNGAS PRODUCTION
CRYOGENIC BATCH REACTOR OPTIMISATION
Section 16 page xxx Case Edition 3
Exercise Objectives
Create combustion solid user component
Gibbs reactor for coal gasification
Component separator to remove slag
SCDS column to cool and scrub gases
Equilibrium reactor for gas shift reaction
Process Description
Gasify coal in presence of oxygen using Gibbs Reactor in Reaction Phase Vapor or mixed phase whilst operating isothermally at 2400°F and 812 psia
Separate SiO2 slag in Component Separator split basis 0.466
Cool to 1100°F and scrub hot gas in SCDS column based on VLE model
Equilibrium reactor carries out the water gas shift reaction (WGSR)
CO + H2O ↔ CO2 + H2 isothermally at 410°F with approach fraction 1.0
4. Gases cooled to 100°F
Coal Specification (weight %) MW 500
C H N Cl 0.046
S O Si 1.94

11. CRYOGENIC BATCH REACTOR OPTIMISATION
COAL GASIFICATION USER COMPONENT COMBUSTION SOLID
CRYOGENIC BATCH REACTOR OPTIMISATION
Section 15 page 513 Case 15.03

12. CRYOGENIC BATCH REACTOR OPTIMISATION
REACTIONS COAL GASIFICATION FLOWSHEET
CRYOGENIC BATCH REACTOR OPTIMISATION
Section 15 page 513 Case 15.03

13. CRYOGENIC BATCH REACTOR OPTIMISATION
REACTIONS GIBBS GAS TURBINE SIMULATION
CRYOGENIC BATCH REACTOR OPTIMISATION

14. CRYOGENIC BATCH REACTOR OPTIMISATION
REACTIONS GIBBS GAS TURBINE SIMULATION
CRYOGENIC BATCH REACTOR OPTIMISATION
Section 16 page xxx Case Edition 3

15. CRYOGENIC BATCH REACTOR OPTIMISATION
REACTIONS GIBBS GAS TURBINE SIMULATION
CRYOGENIC BATCH REACTOR OPTIMISATION
Section 16 page xxx Case Edition 3