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Applications of API Process Simulation

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

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Applications of API Process Simulation

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  1. Applications of API Process Simulation Pharmaceutical API Process Development and Design

  2. Module Structure • Solvent replacement • Compare feed strategies

  3. Solvent replacement Typical example • Reaction carried out in solvent A • Boil-off part of solvent A • Replace with solvent B & carry-out second reaction step Evaporate A Evaporate Mix Add B SolventA Solvent A & B Mix Repeat Design Issues: How many steps & How much to boil off each step?

  4. Solvent replacement (contd.) Reaction Product In Methanol Replace Methanol With Ethyl Acetate Required final Methanol mass Fraction ≤ 0.01 Optimal feed profile?

  5. Solvent replacement (contd.) Single stage Batch distillation Temperature Profile of bulk Composition Profile of bulk

  6. Example 3: Feed Profiles For Solvent Switching (see handout for detailed process description)

  7. Balance Volumes • Bulk liquid • Heating fluid • Header tank • Vapor

  8. Model Variables Transfer 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

  9. Mass Transfer Equations (Antoine Equation) (UNIFAC Method)

  10. Volume Vmax Vmin Time Feed Profile – Fed Batch

  11. Vmax Volume Vmin Time Feed Profile – Put and Take

  12. 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

  13. 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

  14. 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

  15. 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

  16. Simulation Results

  17. Simulation Results

  18. Simulation Results

  19. Simulation Results

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