Allow users to change the number of CSTRs in a PFR

Author: alongd

t3/utils/flux.py

@@ -38,6 +38,7 @@ def generate_flux(model_path: str,
                   allowed_nodes: Optional[List[str]] = None,
                   max_chemical_generations: Optional[int] = None,
                   surface_names: Optional[List[str]] = None,
+                  n_cells: Optional[int] = 100,
                   ):
     """
     Generate a flux diagram for a given model and composition.
@@ -75,6 +76,7 @@ def generate_flux(model_path: str,
                                                        any node outside this list will not appear in the flux diagram.
         max_chemical_generations (Optional[int], optional): The maximal number of chemical generations to consider.
         surface_names (Optional[List[str]], optional): List of surface names to consider.
+        n_cells (Optional[int], optional): The number of discrete CSTRs to simulate the PFR. Default: 100.
 
     Structures:
         profiles: {<time in s>: {'P': <pressure in bar>,
@@ -96,6 +98,7 @@ def generate_flux(model_path: str,
                                             P=P,
                                             V=V,
                                             surface_names=surface_names,
+                                            n_cells=n_cells,
                                             a_tol=a_tol,
                                             r_tol=r_tol,
                                             energy=energy,
@@ -148,6 +151,7 @@ def get_profiles_from_simulation(model_path: str,
                                  P: float,
                                  V: Optional[float] = None,
                                  surface_names: Optional[List[str]] = None,
+                                 n_cells: Optional[int] = 100,
                                  a_tol: float = 1e-16,
                                  r_tol: float = 1e-10,
                                  energy: bool = False,
@@ -166,6 +170,7 @@ def get_profiles_from_simulation(model_path: str,
         V (Optional[float], optional): The reactor volume in cm^3, if relevant.
         surface_names (Optional[List[str]], optional): List of surface names to consider.
                                                        Pass an empty list if there are no surfaces.
+        n_cells (Optional[int], optional): The number of discrete CSTRs to simulate the PFR.
         reactor_type (str, optional): The reactor type. Supported reactor types are:
                                       'JSR': Jet stirred reactor, which is a CSTR with constant T/P/V
                                       'BatchP': An ideal gas constant pressure and constant volume batch reactor
@@ -208,7 +213,7 @@ def get_profiles_from_simulation(model_path: str,
                            P=P,
                            length=V * 1e-6 / 1.0,
                            area=1.0,  # m^2
-                           n_cells=10,
+                           n_cells=n_cells,
                            surface_names=surface_names,
                            a_tol=a_tol,
                            r_tol=r_tol,
@@ -424,7 +429,7 @@ def run_pfr(model_path: str,
             P: float,
             length: float,
             area: float,
-            n_cells: int = 10,
+            n_cells: int = 100,
             surface_names: Optional[List[str]] = None,
             a_tol: float = 1e-16,
             r_tol: float = 1e-10,