COMSOL: A Single-Platform Approach for Kinetics Identification, … · 2017. 10. 16. · for...
Transcript of COMSOL: A Single-Platform Approach for Kinetics Identification, … · 2017. 10. 16. · for...
1Digital Integration & Predictive Technologies2Drug Substance Technology
Xiaoxiang Zhu1,Rahul Sangodkar2, Ahsan Munir1, Elcin Icten2
COMSOL: A Single-Platform Approach for Kinetics Identification, Reaction Engineering, and Model Deployment
COMSOL
CONFERENCE
2017 Boston
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Modeling at Amgen Process Development
Reactors Separation Formulation Manufacturing Devices
Activities In Both Biologics and Synthetics
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Synthetics Modeling
Component and System-Wide Models
• Unit Ops
– Reactors
– Separators
– Crystallizers
– Etc.
• Continuous Manufacturing
Reactions Separation Crystallization Filtration/Dissolution
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A Reaction System of Interest
𝑟𝑎𝑡𝑒1 = 𝒌𝒓𝒆𝒇,𝟏𝑒−𝑬𝟏𝑅𝑇
1𝑇−
1𝑇𝑟𝑒𝑓 [𝑐𝑎𝑡]𝒙 𝐴 [𝐻2𝑂2]
𝑟𝑎𝑡𝑒2 = 𝒌𝒓𝒆𝒇,𝟐𝑒−𝑬𝟐𝑅𝑇
1𝑇−
1𝑇𝑟𝑒𝑓 [𝑐𝑎𝑡]𝒙 𝐴 [𝐻2𝑂2]
Rate LawReaction Pathway
A
B
C
+ H2O
+ H2O
H2O2 +
Kinetic model & regression
Experimental design & execution
In Silico predictive design
Continuous/batch implementation
Objectives
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Step 1. Catalyst dependency
Kinetics Identification: Previously a two-step process
Catalyst exponent x_cat = 1.33
0.0000 0.0001 0.0002
0.00
0.05
0.10
0.15
0.20
0.25
0.30
0.35
D-P
R-0
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(m
mo
le)
t .[cat]1.33
(min.mmole1.33
)
0.1 mole%
0.05 mole%
0.01 mole%
[A]
(mm
ole
)
Four parameters (kref,1, kref,2, E1, and E2)
Step 2. Rate constants
A
B
C
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Scenario 1. Two step approach*(4 parameters)
Kinetics Identification: Flexibility in COMSOL
*Uses catalyst exponent from regression
Scenario 2. One step approach (5 Parameters)
AB
C
AB
C
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Estimation Results Comparison
*Obtained via separate regression.
Previous Tool COMSOL
(4 Params)COMSOL
(5 Params)
kref,1 (m3/mol)(1+x_cat)/s 4.7 x 10-5 (± 6%) 4.66 x 10-5 5.94 x 10-5
Ea,1 (kJ/mol) 14 (± 52%) 13.91 19.71
kref,2 (m3/mol)(1+x_cat)/s 5.3 x 10-6 (± 5%) 5.25 x 10-6 6.63 x 10-6
Ea,2 (kJ/mol) 29 (± 22%) 29.56 36.12
x_cat 1.33* 1.33* 1.42
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Plug Flow Reactor Design
• Non-isothermal condition
• Straightforward extension from batch kinetics model to PFR
Conversion Selectivity
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Reaction engineering modeling with non-idealities
1-D Ideal PFR Model
Full scale CFD studyCFD Integration
• Trouble shooting non-idealities in reactor (hot spot, mixing, etc.)
V (m/s)
T (K)extend
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MODEL DEPLOYMENT AS WEB APPLICATION
Enables
• Online access
• Non-modelers
menu bar (model documentation, automatic report, etc.)
inputs results plotting
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Summary
COMSOL as a Modeling Platform:
• Flexible parameter estimations for kinetic identification
• Straightforward extension from kinetics model to reactor modeling
• Integrated platform for non-ideal reactors using CFD simulation
• Accessible web deployment for non-modelers
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END
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Supplementary Slide – 4 Parameter Estimation in COMSOLExperiment 3
Experiment 1
Experiment 2
Experiment 4