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Concetta LaMarca
Outline
Background, Process Reactions, and Rate Expressions Initial Calculations Case I Reactor Volume Using Simple Reaction Rate Expression Case II Pressure Drop and Reactor Configuration Case III Multiple Reactions Case IV Energy Balance for Multiple Reactions Case V Optimization of Reactor Design
Primary Use: Synthesis of Unsaturated Polyester Resins N-butane is the most common feedstock used in production of maleic anhydride. Bergman and Frisch discovered synthesizing maleic anhydride from n-butane by catalyzing the oxidation reaction. By 1985, all commercial producers of maleic anhydride in the US used n-butane as their feed. Worldwide Production: 1,359,000 tons per year US Production: 273,800 tons per year
Balanced Stoichiometric Equation: Cases I and II C4H10 + 3.5O2 C4H2O3 + 4H2O Rate Equation: Cases I and II rM = k 1 CB Pseudo-First Order Rate Constant: Cases I and II k1 = 8.1048 106 exp(-15649/T) [m3/kgcat-sec] Reactions From the Oxidation of N-Butane: Cases III, IV, and V
Initial Calculations
Assumptions: Open system at steady state Negligible changes in kinetic and potential energy Negligible work 14 days worth of downtime per year Inlet gas 1.7 mol% n-butane 80% conversion rate; side reactions not considered in this preliminary stage 25,000 tons/year production rate Reference temperature = 25 C = 298 K
Initial Calculations
Case I
Additional Assumptions: Isothermal Reactor Model to Estimate the Reactor Volume Isothermal Temperature = 673 K Bulk Density = 900 kgcat/m3 Void Fraction = 0.44 Particle Diameter = 5 mm Inlet Pressure = 1.5 bar
Case I
Stream Flows
Species H2O C4H10 O2 N2 C4H2O3 Initial (kmol/s) 0 0.0105 0.1276 0.4799 0 Final (kmol/s) 0.0336 0.0021 0.0982 0.4799 0.0084
Case I
Polymath: Isothermal Packed Bed Reactor Model Effect of Catalyst Weight and Temperature on Conversion
Effect of Catalyst Weight and Temperature on Conversion
1
0.9
0.8
0.7
Conversion of n-butane
0.6 350C 0.5 375C 400C 425C 0.3 450C
0.4
0.2
0.1 0 0 10000 20000 30000 Catalyst Weight (kg) 40000 50000 60000
Case II
Additional Assumptions: Pressure Drop in the Fixed-Bed Reactor Must not Exceed 1/10 the Initial Pressure Pressure drop along the length of the reactor
Case II
Aspen Plus: RPLUG Reactor Stream Flows for Single Tube Reactor
Substream: MIXED FEED PRODUCT Mole Flow (kmol/sec) VAPOR VAPOR BUTANE 0.0105 2.02E-03 OXYGEN 0.1276 0.097918 MALEI-01 0 8.48E-03 WATER 0 0.0339223 NITROGEN 0.4799 0.4799
Stream Flows
Species H2O C4H10 O2 N2 C4H2O3 Initial (kmol/s) 0 0.0105 0.1276 0.4799 0 Final (kmol/s) 0.0336371 0.0020907 0.0981675 0.4799 0.0084093
Case II
Polymath: Isothermal Packed Bed Reactor Model Effect of Catalyst Weight and Temperature on Conversion
Effect of Catalyst Weight and Temperature on Conversion
1 0.9 0.8 0.7
623K
Conversion of n-butane
0.6 0.5
0.4 0.3 0.2 0.1 0
648K 673K
698K 723K 623K Old 648K Old 673K Old
10000
20000
40000
50000
60000
Case II
Polymath: Isothermal Packed Bed Reactor Model Effect of Length on Pressure Drop
Effect of Length on Pressure Drop
90 80 70
Pressure Drop %
60
50
40 30
20
Dp=7mm Dp=14mm
10 0 0 1 2 3 4 5 6 7
Case II
Case III
Additional Assumptions: Side reactions and byproducts are taken into consideration Polymath: Isothermal Packed Bed Reactor Model Results
Variable Conversion Catalyst Weight Bulk Density VRXTR Value 0.80742 212000 kg 900 kgcat/m3 235.5556 m3
Initial (kmol/s) 0.023 0.2793 1.05065 0 0 0 0 Final (kmol/s) 0.0044292 0.194784 1.05065 0.0084034 0.0884504 0.0219674 0.0187201
Species C4H10 O2 N2 C4H2O3 H2O CO CO2
Stream Flows
Species C4H10 O2 N2 C4H2O3 H2O CO CO2
Case III
Selectivity
623
633
643
653
663
673
Temperature (K)
683
693
703
713
723
Case III
0.25
0.2
n-butane 0.15 Maleic Anhydride
Carbon Dioxide
Oxygen
0.05
0.5
1.5
3.5
4.5
Case III
Case IV
Additional Assumptions: Non-isothermal Energy Balance taken into consideration Heat exchanger with constant coolant temperature, Ta = 673 K Overall Heat Transfer Coefficient = 105 J/(m2*K*s)
Case IV
Stream Flows
Species C4H10 O2 N2 C4H2O3 H2O CO CO2 Initial (kmol/s) 0.023 0.2793 1.05065 0 0 0 0 Final (kmol/s) 0.0043884 0.1945189 1.05065 0.0084033 0.0846545 0.0219682 0.0188649
CO2
Case IV
Temperature (K)
Ta=673 K
Ta=663 K
Ta=683 K
Ta=653 K
Case IV
Aspen
To (K) 673 673 Ta (K) 673 NA FMAN (kmol/s) 0.00840391 0.00780377 FCO (kmol/s) 0.02197067 0.02042879 FCO2 (kmol/s) 0.01886732 0.01739411 Selectivity 0.2057866 0.2063239
Real Isothermal
Case V
Criteria Met: Minimal reactor size Minimized cost Constant selectivity throughout runs Gain < 2 Pressure Drop < 10%