Table 6. Complete Set of Input Parameters for Process Simulation.
| parameter | symbol | source |
|---|---|---|
| Column Properties | ||
| wall (ambient) temperature (K) | Tw | design specification |
| column length (m) | Lc | design specification |
| inner column radius (m) | Rc,i | design specification |
| outer column radius (m) | Rc,o | design specification |
| column void fraction | ε | heuristic values |
| specific heat capacity of column wall (J/(kg·K)) | ĈP,w | literature data |
| density of column wall (kg/m3) | ρw | literature data |
| wall heat transfer coefficient (J/(m2·K·s)) | hw | literature data |
| outside heat transfer co-coefficient (J/(m2·K·s)) | U | heat-transfer engineering correlations, available from the literature |
| Pellet Properties | ||
| pellet porosity | εp | mercury porosimetry experiment |
| pellet radius (m) | Rp | geometric measurement using conventional callipers |
| pellet tortuosity (τ) | τp | often heuristic values are used; however, dynamic tortuosity can be obtained from the measurement of the effective pellet diffusivity at different temperatures and pressures345 |
| pellet heat transfer coefficient (J/(m2·K·s)) | hp | analytical correlations328 |
| average macropore diameter (m) | rpore | mercury porosimetry experiment |
| molecular diffusivity (m2/s) | Dm | predicted from kinetic theory of gases or measured in bulk gas mixtures; eq 45 corresponds to the Chapman–Enskog theory |
| Knudsen diffusivity (m2/s) | DK | predicted from the standard kinetic theories, eq 46 |
| surface diffusivity (m2/s) | DS | measured experimentally; several methods exist,346eq 47 |
| viscous diffusivity (m2/s) | DV | eq 48 |
| Crystal Properties | ||
| crystal density (kg/m3) | ρcr | experimental crystallographic data |
| microporosity (−) | εcr | helium pycnometry experiment on powder, interpretation of nitrogen and argon adsorption isotherms at 77 and 87 K, respectively, or CO2 adsorption isotherm at 273 K |
| crystal radius (m) | rp | optical microscopy |
| specific heat capacity (J/(kg·K)) | ĈP,cr | experimental calorimetry, empirical group contribution methods, ab initio simulation methods based on QM |
| micropore diffusivity (m2/s) | Dμ | molecular dynamic simulation, NMR experiments, other experimental techniques347 |
| activation energy (kJ/mol) | Ea | molecular dynamics, NMR experiments, other experimental techniques347 |
| Properties of Competitive Adsorption Isothermsa | ||
| saturation capacity for site 1 of the DSL model (mol/m3) | qs1 | DSL fit to experimental adsorption or GCMC simulation data |
| pre-exponential constant for site 1 of the DSL model (bar–1) | b01 | DSL fit to experimental adsorption or GCMC simulation data |
| enthalpy of adsorption on site 1 for site 1 of the DSL model (J/mol) | –ΔH1 | DSL fit to experimental adsorption or GCMC simulation data |
| saturation capacity for site 2 of the DSL model (mol/m3) | qs2 | DSL fit to experimental adsorption or GCMC simulation data |
| pre-exponential constant for site 2 of the DSL model (bar–1) | b02 | DSL fit to experimental adsorption or GCMC simulation data |
| enthalpy of adsorption on site 2 for site 1 of the DSL model (J/mol) | –ΔH2 | DSL fit to experimental adsorption or GCMC simulation data |
| Fluid Properties | ||
| viscosity (Pa·s) | μ | literature data |
| fluid thermal conductivity (J/(m·K·s)) | λfL | literature data |
| axial dispersion coefficient (m2/s) | DiL | eq 41 |
| Feed Properties | ||
| feed composition (−) | cF,i, xF,i | design specifications |
| feed temperature (K) | TF | design specifications |
a
For example, in the case of the DSL model.