Chemical Kinetics Simulator

An Interactive Graphical Approach

Objective: Explores the behavior of concentration vs. time, rate vs. time,
and rate vs. concentration graphs while varying the rate constant
for a variety of reaction orders.

Transformed data plots to linearize are given too.

for the simple reaction:

click on the tabs to navigate
xA → products
time conc. ave. time ave. conc. slope rate
0 1.00 0.50 0.96 -0.08 0.08 k= 0.08
1 0.92 1.50 0.88 -0.08 0.08 4
2 0.84 2.50 0.80 -0.08 0.08
3 0.76 3.50 0.72 -0.08 0.08 Zero-order Kinetics
4 0.68 4.50 0.64 -0.08 0.08
5 0.60 5.50 0.56 -0.08 0.08 Rate = k (A)0 = k
6 0.52 6.50 0.48 -0.08 0.08
7 0.44 7.50 0.40 -0.08 0.08 The rate is independent of the
8 0.36 8.50 0.32 -0.08 0.08 concentration of A.
9 0.28 9.50 0.24 -0.08 0.08
10 0.20

conc. vs. time rate vs. time rate vs. conc.

1.00 1.00
1.00
f(x) = - 0.08x + 1
0.80 0.80 0.80

0.60 0.60 0.60

0.40 0.40 0.40

0.20 0.20 0.20

0.00 0.00 0.00

0 1 2 3 4 5 6 7 8 9 10 0.00 2.00 4.00 6.00 8.00 10.00 0.00 0.20 0.40 0.60 0.80 1.00

Sinex 2005
time conc. ave. time ave. conc. slope rate ln conc.
0 1.00 0.50 0.77 -0.45 0.45 0.00 k= 0.60
1 0.55 1.50 0.43 -0.25 0.25 -0.60 6
2 0.30 2.50 0.23 -0.14 0.14 -1.20
3 0.17 3.50 0.13 -0.07 0.07 -1.80 First-order Kinetics
4 0.09 4.50 0.07 -0.04 0.04 -2.40
5 0.05 5.50 0.04 -0.02 0.02 -3.00 Rate = k (A)
6 0.03 6.50 0.02 -0.01 0.01 -3.60
7 0.01 7.50 0.01 -0.01 0.01 -4.20
8 0.01 8.50 0.01 0.00 0.00 -4.80
9 0.00 9.50 0.00 0.00 0.00 -5.40 Transforming a first-order reaction
10 0.00 -6.00 to a linear graph.

conc. vs. time rate vs. time rate vs. conc. 0.00
1.00 2 0.30 0.70 0.70 0 f(x) 2= - 0.60x
4 6 8 10
0.90 f(x) = exp( - 0.6 x ) -2.00
3 0.17 0.60 0.60
0.80 f(x) = 0.6090405869 exp( - 0.6 x )
0.70 0.50 0.50
-4.00
0.60 0.40 0.40 f(x) = 0.5826252249x

ln conc.
0.50 -6.00
0.40 0.30 0.30
0.30 0.20 0.20 -8.00
0.20
0.10 0.10
0.10
-10.00
0.00 0.00 0.00
0 2 4 6 8 10 0.00 2.00 4.00 6.00 8.00 10.00 0.00 0.20 0.40 0.60 0.80 1.00 time
-12.00

Sinex 2005
time conc. ave. time ave. conc. slope rate 1/conc.
0 1.00 0.50 0.85 -0.31 0.31 1.00 k= 0.44
1 0.69 1.50 0.61 -0.16 0.16 1.44 44
2 0.53 2.50 0.48 -0.10 0.10 1.88
3 0.43 3.50 0.40 -0.07 0.07 2.32 Second-order Kinetics
4 0.36 4.50 0.34 -0.05 0.05 2.76
5 0.31 5.50 0.29 -0.04 0.04 3.20 Rate = k (A)2
6 0.27 6.50 0.26 -0.03 0.03 3.64
7 0.25 7.50 0.23 -0.02 0.02 4.08 red lines are regression fits
8 0.22 8.50 0.21 -0.02 0.02 4.52 blue lines are smoothed curves
9 0.20 9.50 0.19 -0.02 0.02 4.96 connecting data points Transforming a second-order reaction
10 0.19 5.40 to a linear graph.

conc. vs. time rate vs. time rate vs. conc. 12.00
1.00 0.60 0.60
10.00
0.80 0.50 0.50
8.00
0.40 0.40
0.60

1/conc.
0.30 0.30 6.00
0.40 f(x) = 0.427 x^1.981 f(x) = 0.440x + 1.000
0.20 0.20 4.00
0.20 0.10 0.10 2.00

0.00 0.00 0.00 0.00

0 1 2 3 4 5 6 7 8 9 10 0.00 2.00 4.00 6.00 8.00 10.00 0.00 0.20 0.40 0.60 0.80 1.00 0 2 4time 6 8 10

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time conc. rate 1/conc.
The calculation of rate by using slope
0 1.00 0.70 1.00 k= 0.70
is ONLY VERY APPROXIMATE when
1 0.59 0.24 1.70 the time intervals are large. If the rate 70
2 0.42 0.12 2.40 constant is found from the transformed
3 0.32 0.07 3.10 data and used to calculate rate, then Second-order Kinetics
4 0.26 0.05 3.80 the fit of the rate vs. conc. plot yields
5 0.22 0.03 4.50 the correct rate constant in a power Rate = k (A)2
regression. This happens on the first-
6 0.19 0.03 5.20
order plot as well.
7 0.17 0.02 5.90
8 0.15 0.02 6.60
9 0.14 0.01 7.30 Transforming a second-order reaction
10 0.13 0.01 8.00 to a linear graph.

rate vs. conc. How could we improve

12.00
1.00 the method when
10.00 calculating slope?
0.80
8.00 answer 1
0.60 f(x) = 0.7 x^2 f(x) = 0.70x + 1.00
1/conc. answer 2
6.00
0.40
4.00
0.20
2.00

0.00 0.00
0.00 0.20 0.40 0.60 0.80 1.00 0 2 4
time 6 8 10

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Influence of the rate constant and order
conc. rate k= 0.117 n= 1
0.100 0.012 117
0.200 0.023
0.300 0.035
Order of Reaction: Rate = k(A)n
0.400 0.047
0.200
0.500 0.059
0.600 0.070
0.700 0.082 0.150

rate
0.800 0.094
0.900 0.105 0.100 f(x) = 0.117 x^1
1.00 0.117

0.050
M M/time

0.000
0.000 0.100 0.200 0.300 0.400 0.500 0.600 0.700 0.800 0.900 1.000
concentration

regression line and equation in red

Units of the rate constant, k, depend on order: 1/time

Sinex 2005
 molar concentration data
time, minutes set A set B set C set D
0.00 1.00 1.00 1.00 1.00
0.20 0.95 0.93 0.87 1.00 Plot the appropriate graphs and determine the order of the reaction.
0.40 0.90 0.86 0.78 1.00
0.60 0.85 0.79 0.70 1.00 Evaluate the rate constant for each data set.
0.80 0.80 0.72 0.63 1.00
1.00 0.76 0.65 0.58 1.00 What is the rate in set D?
1.20 0.72 0.58 0.54 1.00
1.40 0.68 0.51 0.50 1.00
1.60 0.64 0.44 0.46 1.00
1.80 0.61 0.37 0.43 1.00
2.00 0.57 0.30 0.41 1.00

n=
k=

Hint!

Sinex 2005
Please give me some feedback about the Chemical Kinetics Simulator.

E-mail this back to me at ssinex@pgcc.edu

either send this sheet as an attachment or copy and paste it into the body of an e-mail.

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