PtC Ink Formulation RDE

# Import necessary libraries
import sys

# Known constants
NAFION_DENSITY = 0.878  # g/mL for 5 wt% Nafion solution
units = {}
units["NAFION_DENSITY"] = "g/mL"

GEOMETRIC_SURFACE_AREA = 0.196  # cm^2
units["GEOMETRIC_SURFACE_AREA"] = "cm^2"

pt_mass_per_cm2 = 30

ipa_to_diw_ratio = 2

ionomer_to_carbon_ratio = 0.3

catalyst_concentration = 1.5

# Input values
try:
    catalyst_mass = float(input("Enter the amount of catalyst powder used (mg): "))
    units["catalyst_mass"] = "mg"

    pt_weight_percent = float(input("Enter the weight percent of Pt in the catalyst powder (wt%): "))
    units["pt_weight_percent"] = "wt%"
except ValueError as e:
    print(f"Invalid input: {e}")
    sys.exit(1)

# Calculations
# 1. Total ink volume
total_ink_volume = catalyst_mass / catalyst_concentration  # mL
units["total_ink_volume"] = "mL"

# 2. Ionomer content
carbon_mass = catalyst_mass * (1 - pt_weight_percent / 100)  # mg
units["carbon_mass"] = "mg"

ionomer_mass = carbon_mass * ionomer_to_carbon_ratio  # mg
units["ionomer_mass"] = "mg"

nafion_solution_mass = ionomer_mass / 0.05  # mg
units["nafion_solution_mass"] = "mg"

nafion_solution_volume = nafion_solution_mass / NAFION_DENSITY  # μL
units["nafion_solution_volume"] = "μL"

# 3. Volume of water and IPA needed
remaining_volume = total_ink_volume * 1000 - nafion_solution_volume  # μL
units["remaining_volume"] = "μL"

# 4. Calculate IPA and DIW volumes
ipa_volume = remaining_volume * ipa_to_diw_ratio / (1 + ipa_to_diw_ratio)  # μL
units["ipa_volume"] = "μL"

diw_volume = remaining_volume - ipa_volume  # μL
units["diw_volume"] = "μL"

# 5. Pt concentration in ink
pt_mass_total = catalyst_mass * (pt_weight_percent / 100)  # mg
units["pt_mass_total"] = "mg"

pt_concentration_in_ink = pt_mass_total * 1000 / (total_ink_volume * 1000)  # μg/μL
units["pt_concentration_in_ink"] = "μg/μL"

# 6. Ink volume needed for deposition
pt_mass_on_disk = pt_mass_per_cm2 * GEOMETRIC_SURFACE_AREA  # μg
units["pt_mass_on_disk"] = "μg"

ink_volume_for_deposition = pt_mass_on_disk / pt_concentration_in_ink  # μL
units["ink_volume_for_deposition"] = "μL"

# Outputs
print("=== Results ===")
print(f"IPA volume: {ipa_volume:.2f} μL")
print(f"DIW volume: {diw_volume:.2f} μL")
print(f"Sum of IPA and DIW volume: {remaining_volume:.2f} μL")
print(f"Volume of Nafion solution needed: {nafion_solution_volume:.2f} μL")
print(f"Volume of ink to be deposited on disk: {ink_volume_for_deposition:.2f} μL")

# Variable summary
print("=== Variable Summary ===")
for k, v in units.items():
    try:
        if not isinstance(eval(k), (list, dict, set)):
            print(f"  {k} = {eval(k)} [{v}]")
    except:
        pass