ChEn-3170: Computational Methods in Chemical Engineering Spring 2020 UMass Lowell; Prof. V. F. de Almeida 08May20
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your name here
¶Show No. | Now Showing (8am - 11am) | Value | Score |
---|---|---|---|
1 | Global Warming (Reloaded) | 15 | |
2 | Don't Panic (Reloaded) | 20 | |
3 | Really$^2$ DO NOT Panic | 30 | |
4 | Singleton | 35 | |
5 | COVID-19 Relief Funds | discretionary bonus | |
- | Total | 100 |
'''1) Basic data types'''
'''2.1) Calculate reaction rates'''
'''2.2) Alternative reaction rates'''
'''2.3) Show reaction mechanism is invalid'''
see file data/n-heptane-rxn.txt
in the course repository:
Reactants | <=> | Products |
---|---|---|
C7H16 + O2 | <=> | C7H15 + HO2 |
C7H15 + O2 | <=> | C7H15OO |
C7H15OO | <=> | C7H14OOH |
C7H14OOH + O2 | <=> | OOC7H14OOH |
OOC7H14OOH | <=> | OC7H13OOH + OH |
C7H16 + OH | <=> | C7H15 + H2O |
OCC7H13OOH | <=> | OC7H13O + OH |
C7H15 + O2 | <=> | C7H14 + HO2 |
OC7H13O + O2 | <=> | OC7H12O + HO2 |
OC7H12O + O2 | <=> | OC7H10O + H2O2 |
OC7H10O + 5 O2 | <=> | 7 CO + 5 H2O |
C7H14 + 7 O2 | <=> | 7 CO + 7 H2O |
C8H18 + O2 | <=> | C8H17 + HO2 |
C8H17 + O2 | <=> | C8H17OO |
C8H17OO | <=> | C8H16OOH |
https://raw.githubusercontent.com/dpploy/chen-3170/master/notebooks/data/n-heptane-rxn.txt.
3.1) What is the equation that relates the reaction rates to the species production rates for the n-heptane oxidation reaction mechanism?
'''3.1) Answer'''
3.2) What condition determines the possibility of computing reaction rates from species production rates? Is there a unique solution to the equation in question 1) for this n-heptane reaction mechanism? Justify your answer quantitatively.
'''3.2) Answer'''
3.3) If the production rate of every species is equal to 1 mol/(s cc), is there a solution for the reaction rate equation applied to the n-heptane reaction mechanism? If there is a solution, compute the reaction rate for each reaction. If there is no solution, compute a unique approximate reaction rate.
'''3.3) Answer'''
Reactants | <=> | Products |
---|---|---|
C7H14 + 7 O2 | <=> | 7 CO + 7 H2O |
Species | Parameter | Value | ||
---|---|---|---|---|
initial molar fraction of C7H14 | $x_{\text{C7H14}_0}$ | 0.61 | ||
initial molar fraction of O2 | $x_{\text{O2}_0}$ | 0.35 | ||
initial molar fraction of CO | $x_{\text{CO}_0}$ | 0.0 | ||
initial molar fraction of H2O | $x_{\text{H2O}_0}$ | residual | ||
molar equilibrium constant | $K_\text{x}$ | 235.4 | . |
'''4) Equilibrium of reactants and products'''
'''Time stamps in seconds'''
time_stamps = [0.000e+00, 5.025e+00, 1.005e+01, 1.508e+01, 2.010e+01, 2.513e+01, 3.015e+01, 3.518e+01,
4.020e+01, 4.523e+01, 5.025e+01, 5.528e+01, 6.030e+01, 6.533e+01, 7.035e+01, 7.538e+01,
8.040e+01, 8.543e+01, 9.045e+01, 9.548e+01, 1.005e+02, 1.055e+02, 1.106e+02, 1.156e+02,
1.206e+02, 1.256e+02, 1.307e+02, 1.357e+02, 1.407e+02, 1.457e+02, 1.508e+02, 1.558e+02,
1.608e+02, 1.658e+02, 1.709e+02, 1.759e+02, 1.809e+02, 1.859e+02, 1.910e+02, 1.960e+02]
'''Product-to-reactant concentration ratio'''
prod_ratio = [12.008, 17.178, 24.859, 35.78 , 50.625, 69.473, 91.577, 115.7, 140.138, 163.718,
185.346, 204.464, 220.837, 234.727, 246.237, 255.575, 263.074, 269.127, 273.916,
277.716, 280.632, 283.07 , 284.936, 286.311, 287.471, 288.347, 289.06 , 289.608,
290.073, 290.37 , 290.667, 290.837, 290.861, 290.989, 291.074,
291.16 , 291.202, 291.245, 291.288, 291.33 ]
'''5) Compute the maximum product/reactant concentration ratio rate and time of occurance'''