Table 5. Inputs Required to Describe the CAMbD Problem for the Crystallization of Ibuprofen, Where Technique-Specific Constraints are Required to Describe Cooling Crystallization or Antisolvent Crystallizationa.
| description | model inputs | |
|---|---|---|
| number of solvents and API | number of solvents = 8; API = ibuprofen | |
| candidate solvents NS (28 potential binary solvent pairs) | water, n-pentane, n-heptane, ethanol, 1-propanol, 1-butanol, 1-pentanol, acetone | |
| temperature limits | Tmin = 293.15 K, Tmax = 318.15 K | |
| solvent mass limits | χs ≥ 3.5 gsolvent gcrystal–1, Vs ≥ 4.0 mLsolvent gcrystal | |
| technique-specific constraints | ||
| ASM: T = T0 |
Here, s1, s2, and API refer to the solvent, the antisolvent, and ibuprofen, respectively. The operating temperatures (T0 and T) are bounded by upper and lower limits, Tmax and Tmin, respectively, whilst the solvent mass is constrained only by lower limits, on a mass (χs) basis and on a volumetric (Vs) basis. The final (initial) moles of solvent ii in the liquid phase are represented by niiL (nii,0). The binary variables ys2,j express the selection of a candidate antisolvent (from the list NS) and are included here to prevent the choice of antisolvent being a design decision in crystallization mode CP.