This tool simulates batch reactor dynamics under complex reaction schemes, variable temperature and volume conditions, and multi-component systems. Users can study concentration profiles, reaction rates, conversions, half-life times, and the effects of reaction parameters such as activation energy, initial concentrations, and rate constants.
The tool supports:
- Multiple reactions, e.g., \( A \rightarrow B \rightarrow C \), \( A + B \rightarrow C \)
- Reversible reactions: \( A \rightleftharpoons B \)
- Reactions of different orders and autocatalytic reactions
- Variable temperature affecting reaction rate via Arrhenius law:
\[ k(T) = k_0 \exp\left(-\frac{E_a}{R T}\right) \]
- Variable reactor volume (e.g., due to evaporation)
- Multiple initial concentrations: \( C_A^0 \), \( C_B^0 \), \( C_C^0 \)
- Interactive sliders to adjust reaction rates and observe effects
Key calculations include:
Reaction rate for first-order, second-order, and reversible reactions (example for \( A \rightarrow B \rightleftharpoons C \)):
\[ \frac{dC_A}{dt} = -k C_A \]
\[ \frac{dC_B}{dt} = k C_A - k_{\text{rev}} C_B \]
\[ \frac{dC_C}{dt} = k C_B \]
Conversion of reactants:
\[ X_A(t) = \frac{C_A^0 - C_A(t)}{C_A^0} \]
Half-life time (for first-order reaction):
\[ t_{1/2} = \frac{\ln 2}{k} \]
Variable temperature effect on reaction rate:
\[ k(T) = k_0 \exp\left(-\frac{E_a}{R T(t)}\right) \]
Concentration profiles over time: \( C_A(t) \), \( C_B(t) \), \( C_C(t) \)
Reaction rate profiles over time: \( \frac{dC}{dt} \) vs \( t \)
Conversion profiles over time: \( X(t) \) vs \( t \)
Interactive sliders for time, rate constants, and reaction type selection
Support for comparing multiple scenarios with different initial concentrations or rate constants
3D plots showing concentration vs temperature vs time
