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Applications of API Process Simulation. Pharmaceutical API Process Development and Design. Module Structure. Solvent replacement Compare feed strategies. Solvent replacement. Typical example Reaction carried out in solvent A Boil-off part of solvent A - PowerPoint PPT Presentation
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Applications of API Process Simulation
Pharmaceutical API Process Development and Design
Module Structure
• Solvent replacement Compare feed strategies
Solvent replacementTypical example• Reaction carried out in solvent A• Boil-off part of solvent A• Replace with solvent B & carry-out second reaction step
Solvent ASolvent A& B Mix
Evaporate A Add B Evaporate Mix
Repeat
Design Issues: How many steps & How much to boil off each step?
Solvent replacement (contd.)Reaction ProductIn Methanol
Replace MethanolWith Ethyl Acetate
Required final Methanol mass Fraction ≤ 0.01
Optimal feed profile?
Solvent replacement (contd.)
TemperatureProfile of bulk
CompositionProfile of bulk
Single stageBatch distillation
Example 3: Feed Profiles For Solvent Switching
(see handout for detailed process description)
Balance Volumes
1. Bulk liquid
2. Heating fluid
3. Header tank
4. Vaporheader
vapor
jacket
bulk
header
jacket
bulk
feed
vapor
offgas
Model VariablesTransfer rate of solvent
Mass transfer coerfficient
Transfer area per unit volume
Concentration of solvent in bulk phase
Partition coefficient
Vapor pressure of solvent
Antoine equation constants for solvent
Temperature of vapor phase
solventvaporP ,
solventsolventsolvent CBA ,,
vaporT
solventbulkc ,
solventq
Lk
a
K
Mass Transfer Equations
solventbulksolventbulksolventbulkL qVCCak *,,
vaporsolventsolventsolventsolventvapor TCBAP ,ln
(Antoine Equation)
solventvaporsolventbulk CKC ,*
,
),( ,1 solventvaporPfK
)(2 groupsf
(UNIFAC Method)
Feed Profile – Fed Batch
Volume
Time
Vmin
Vmax
Feed Profile – Put and Take
Volume
Time
Vmin
Vmax
DynoChem Model Summary
• Components Activity coefficients calculated using group
contribution method (UNIFAC) new_solvent
• MW=60.096, groups=2CH3+1CH+1OH
old_solvent• MW=103.13, groups=2CH3+1CH+1CH3COO
DynoChem Model Summary
• Process definition (statements) Phase bulk liquid Phase vapor Mass transfer vapor with bulk liquid
• Vapor pressure calculated using Antoine equation• Activity coefficients calculated using UNIFAC
method
Remove off gas from vapor
DynoChem Model Summary
• Process definition (statements) Heat bulk liquid with jacket Phase header tank Transfer to bulk liquid from header tank Calculate feed rate
• Control algorithm for different feed strategies
DynoChem Model Summary
• Scenarios (initial values and parameters) Bulk liquid: Initial temperature, old_solvent
mass, density, specific heat Feed tank: Temperature, new_solvent mass,
density, specific heat Jacket: Temperature difference, flow, specific
heat, UA Vapor: Pressure Feed profile control algorithm parameters
Simulation Results
Wt % New Solvent
0.00
20.00
40.00
60.00
80.00
100.00
0 5 10 15 20 25 30 35
Time (hrs)
Wt
% Fed Batch
Put and Take
Simulation Results
Volume
0
20
40
60
80
100
120
140
0 5 10 15 20 25 30 35
Time (hrs)
Vo
lum
e (l
)
Fed Batch
Put and Take
Simulation Results
New Solvent in Off Gas
0
20
40
60
80
100
0 5 10 15 20 25 30 35
Time (hrs)
Mas
s (k
g)
Fed Batch
Put and Take
Simulation Results
New Solvent in Feed Tank
0
50
100
150
200
250
300
0 5 10 15 20 25 30 35
Time (hrs)
Mas
s (k
g)
Fed Batch
Put and Take
