Quick steps: • Click “Reaction Selector” to select a pre-defined reaction (or choose your own reactants/products and click "Balance") • Enter the initial composition (molar concentrations or partial pressures). • Enter a temperature (200K-5000K). • Optionally specify reaction rate parameters •
Click “Run the Reaction” to simulate the reaction.
|
Select Reactants/Products |
Search/select species using dropdown lists or choose a pre-defined reaction from
|
Stoichiometric Coefficients
|
Initial Composition |
Units |
Exclude Pure Solids/Liquids from Reaction Quotient |
|
Reactant #1 (R1) |
|
|
|
|
|
|
Reactant #2 (R2) |
|
|
|
|
|
|
Reactant #3 (R3) |
|
|
|
|
|
|
Product #1 (P1) |
|
|
|
|
|
|
Product #2 (P2) |
|
|
|
|
|
|
Product #3 (P3) |
|
|
|
|
|
Equation:
Thermodynamics:
(@ T =
298.15
K)
|
Standard Enthalpy of Formation and Entropy |
∆fHo(T)
(KJ/mol) |
So(T) (J/mol.K) |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Reaction Thermodynamics & Equilibrium |
Value |
|
Standard enthalpy change, ∆rHo(T) |
KJ |
|
Standard entropy change, ∆So(T) |
KJ |
|
Standard reaction free energy change, ∆rGo(T) |
KJ |
|
Reaction free energy change at initial composition, ∆rG(T) |
KJ |
|
Equilibrium constant, K |
|
|
Temperature range for data |
K |
Data sources:
Simulated Final State:
(@ T =
298.15
K ; P =
1.0 X)
|
Reactants, Products |
Final Composition |
Pressure- adjusted Composition |
Units |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Simulated Kinetics (composition over time):
| Time (seconds) | R1 | R2 | R3 | P1 | P2 | P3 |
| 0.0000 | 1.00000E+000 | 1.00000E+000 | 0.00000E+000 | 0.00000E+000 | 0.00000E+000 | 0.00000E+000 |
| 0.4247 | 7.42714E-001 | 4.85429E-001 | 0.00000E+000 | 2.57286E-001 | 0.00000E+000 | 0.00000E+000 |
| 0.8477 | 6.36089E-001 | 2.72177E-001 | 0.00000E+000 | 3.63911E-001 | 0.00000E+000 | 0.00000E+000 |
| 1.2718 | 5.81353E-001 | 1.62705E-001 | 0.00000E+000 | 4.18647E-001 | 0.00000E+000 | 0.00000E+000 |
| 1.6969 | 5.50315E-001 | 1.00631E-001 | 0.00000E+000 | 4.49685E-001 | 0.00000E+000 | 0.00000E+000 |
| 2.1207 | 5.31812E-001 | 6.36246E-002 | 0.00000E+000 | 4.68188E-001 | 0.00000E+000 | 0.00000E+000 |
| 2.5430 | 5.20397E-001 | 4.07948E-002 | 0.00000E+000 | 4.79603E-001 | 0.00000E+000 | 0.00000E+000 |
| 2.9670 | 5.13157E-001 | 2.63144E-002 | 0.00000E+000 | 4.86843E-001 | 0.00000E+000 | 0.00000E+000 |
| 3.3919 | 5.08521E-001 | 1.70420E-002 | 0.00000E+000 | 4.91479E-001 | 0.00000E+000 | 0.00000E+000 |
| 3.8161 | 5.05541E-001 | 1.10812E-002 | 0.00000E+000 | 4.94459E-001 | 0.00000E+000 | 0.00000E+000 |
| 4.2383 | 5.03617E-001 | 7.23424E-003 | 0.00000E+000 | 4.96383E-001 | 0.00000E+000 | 0.00000E+000 |
|
Reactant |
Half Life (seconds) |
|
|
|
|
|
|
|
|
|