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How to compute theoretical yield in Python using UliEngineering

You can easily compute the theoretical yield of a chemical reaction using the UliEngineering Python library:

theoretical_yield.py
from UliEngineering.Chemistry.Stoichiometry import theoretical_yield

# Compute theoretical yield for 2H2 + O2 -> 2H2O
# With 2 moles H2 (limiting), product coefficient 2
yield_moles = theoretical_yield(2.0, 2, 2)
print(f"Theoretical yield (2 mol H2): {yield_moles:.2f} mol H2O")

# Compute with 5 moles limiting reagent
yield_moles = theoretical_yield(5.0, 2, 3)
print(f"Theoretical yield (5 mol, coeff 2→3): {yield_moles:.2f} mol")

# Compute with 0.5 moles limiting reagent
yield_moles = theoretical_yield(0.5, 1, 2)
print(f"Theoretical yield (0.5 mol, coeff 1→2): {yield_moles:.2f} mol")

Example output

theoretical_yield_output.txt
Theoretical yield (2 mol H2): 2.00 mol H2O
Theoretical yield (5 mol, coeff 2→3): 7.50 mol
Theoretical yield (0.5 mol, coeff 1→2): 1.00 mol

The theoretical yield calculation determines the maximum amount of product that can be formed from a given amount of limiting reagent based on stoichiometry. This is essential for reaction planning, efficiency calculations, and comparing actual experimental results to ideal expectations. It represents the 100% efficiency scenario assuming perfect conversion with no side reactions or losses.

The theoretical yield is computed using the formula: $n_{product} = n_{limiting} \times \frac{n_{product}}{n_{limiting}}$, where $n_{product}$ is the moles of product formed, $n_{limiting}$ is the moles of limiting reagent available, and the fraction represents the stoichiometric ratio from the balanced chemical equation.

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