Chemistry and Reaction Engineering Simulators

How to Use

1. Select reaction type (first-order, second-order, or enzymatic) from the dropdown menu
2. Input rate constant k (e.g., 0.05 min⁻¹ for decomposition), initial concentration C₀ (mol/L), and temperature (K)
3. Define reactor residence time or batch duration in minutes, then execute simulation to generate concentration vs. time profile
4. Export kinetic data (conversion %, yield) and compare against Arrhenius activation energy predictions

Worked Example

For a 500 L CSTR processing ethyl acetate hydrolysis at 323 K with k = 0.12 min⁻¹, initial ester concentration 2.5 mol/L, and 45 minute residence time: the simulator calculates 87% conversion with outlet concentration 0.325 mol/L, producing 2.16 mol/L of acetic acid. Doubling temperature to 333 K increases k to 0.28 min⁻¹, yielding 95% conversion in identical residence time, confirming Ea ≈ 65 kJ/mol typical for ester hydrolysis.

Practical Notes

1. Verify rate constant units match reaction order: zero-order uses mol/(L·min), first-order uses min⁻¹, second-order uses L/(mol·min)
2. For exothermic reactions (e.g., sulfuric acid dilution, polymerization), enable heat balance to model temperature rise; neglecting this causes 15-40% errors in k prediction
3. Batch reactors reach 99% conversion slower than CSTRs for same residence time; use plug-flow (PFR) for highest selectivity in consecutive reactions A→B→C
4. pH buffers (acetate/acetic acid pairs) stabilize reaction rates within ±0.5 pH units; critical for enzyme-catalyzed steps operating near pKa 4.8