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

REACTIONS CHEMCAD MODELS www.chemcad.co.uk SIMULATION SUITE CHEMCAD SOFTWARE www.chemstations.com 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

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 www.chemstations.com www.chemstations.net www.chemcad.co.uk

CRYOGENIC BATCH REACTOR OPTIMISATION REACTOR SEMINAR BIO-MASS KINETIC OXIDATION REACTION CRYOGENIC BATCH REACTOR OPTIMISATION www.chemstations.com www.chemstations.net www.chemcad.co.uk

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 = H2 + 0.5O2 2. User UnitOp carries out two reactions H2 → 2H+ +2e− + O → H2O ∆q=48.7 kJ/mol (Faraday = 96485 coulomb or amp sec 1 mol/sec = 3.6 kmol/h = 96485 amp/cell) 3. Controllers to drive reaction rate and cell power output www.chemstations.com www.chemstations.net www.chemcad.co.uk

CRYOGENIC BATCH REACTOR OPTIMISATION REACTIONS STOICHIOMETRIC REACTOR USER SPECIFIED FUEL CELL CRYOGENIC BATCH REACTOR OPTIMISATION Section 15 page 513 Case 15.03 www.chemstations.com www.chemstations.net www.chemcad.co.uk

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 3.0 S 0.5 N 0.9 Si 10.1 www.chemstations.com www.chemstations.net www.chemcad.co.uk

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 www.chemstations.com www.chemstations.net www.chemcad.co.uk

CRYOGENIC BATCH REACTOR OPTIMISATION REACTIONS GIBBS REACTOR ANTHRACITE GASIFICATION CRYOGENIC BATCH REACTOR OPTIMISATION www.chemstations.com www.chemstations.net www.chemcad.co.uk

CRYOGENIC BATCH REACTOR OPTIMISATION REACTIONS GIBBS WITH EQUILIBRIUM COAL GASIFICATION & SYNGAS PRODUCTION CRYOGENIC BATCH REACTOR OPTIMISATION Section 16 page xxx Case 16.07 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 69.56 H 25.11 N 0.502 Cl 0.046 S 0.44 O 2.42 Si 1.94 www.chemstations.com www.chemstations.net www.chemcad.co.uk

CRYOGENIC BATCH REACTOR OPTIMISATION COAL GASIFICATION USER COMPONENT COMBUSTION SOLID CRYOGENIC BATCH REACTOR OPTIMISATION Section 15 page 513 Case 15.03 www.chemstations.com www.chemstations.net www.chemcad.co.uk

CRYOGENIC BATCH REACTOR OPTIMISATION REACTIONS COAL GASIFICATION FLOWSHEET CRYOGENIC BATCH REACTOR OPTIMISATION Section 15 page 513 Case 15.03 www.chemstations.com www.chemstations.net www.chemcad.co.uk

CRYOGENIC BATCH REACTOR OPTIMISATION REACTIONS GIBBS GAS TURBINE SIMULATION CRYOGENIC BATCH REACTOR OPTIMISATION www.chemstations.com www.chemstations.net www.chemcad.co.uk

CRYOGENIC BATCH REACTOR OPTIMISATION REACTIONS GIBBS GAS TURBINE SIMULATION CRYOGENIC BATCH REACTOR OPTIMISATION Section 16 page xxx Case 16.06 Edition 3 www.chemstations.com www.chemstations.net www.chemcad.co.uk

CRYOGENIC BATCH REACTOR OPTIMISATION REACTIONS GIBBS GAS TURBINE SIMULATION CRYOGENIC BATCH REACTOR OPTIMISATION Section 16 page xxx Case 16.06 Edition 3 www.chemstations.com www.chemstations.net www.chemcad.co.uk