Chemical Kinetics Simulator: An Interactive Graphical Approach

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
0
1
2
3
4
5
6
7
8
9
10
conc.
1.00
0.92
0.84
0.76
0.68
0.60
0.52
0.44
0.36
0.28
0.20
ave. time ave. conc.

0.50
0.96
1.50
0.88
2.50
0.80
3.50
0.72
4.50
0.64
5.50
0.56
6.50
0.48
7.50
0.40
8.50
0.32
9.50
0.24
conc. vs. time
y = -0.08x + 1
slope
-0.08
-0.08
-0.08
-0.08
-0.08
-0.08
-0.08
-0.08
-0.08
-0.08
rate
0.08
0.08
0.08
0.08
0.08
0.08
0.08
0.08
0.08
0.08
k=
4
Zero-order Kinetics
Rate = k (A)0 = k
The rate is independent of the
concentration of A.
rate vs. time

1.00
1.00
rate vs. conc.

1.00
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
10
0.08
0.00
0
10
0.0
0.5
Sinex 2005
1.0
conc.
1.00
0.55
0.30
0.17
0.09
0.05
0.03
0.01
0.01
0.00
0.00

0.50
0.77
1.50
0.43
2.50
0.23
3.50
0.13
4.50
0.07
5.50
0.04
6.50
0.02
7.50
0.01
8.50
0.01
9.50
0.00
conc. vs. time
slope
-0.45
-0.25
-0.14
-0.07
-0.04
-0.02
-0.01
-0.01
0.00
0.00
rate
0.45
0.25
0.14
0.07
0.04
0.02
0.01
0.01
0.00
0.00
ln conc.
0.00
-0.60
-1.20
-1.80
-2.40
-3.00
-3.60
-4.20
-4.80
-5.40
-6.00
k=
6
First-order Kinetics
Rate = k (A)
Transforming a first-order reaction

to a linear graph.
rate vs. time

y = e-0.6x
1.00
2
3
0.90
0.30
0.17
rate vs. conc.
y = 0.609e-0.6x
0.70
0.60
0.70
0.50
0.50
0.60
0.40
0.40
0.30
0.30
0.30
0.20
0.20
0.20
0.10
0.10
0.50
0.40
0.10
0.00
0.00
0
10
0.00
0.70
0.60
0.80
0.60
10
-4.00
-6.00
y = -0.60x
-8.00
-10.00
0.00
0
-2.00
y = 0.5826x
ln conc.
time
0
1
2
3
4
5
6
7
8
9
10
0.0
0.2
0.4
Sinex 2005
0.6
0.8
1.0
-12.00
time
10
conc.
1.00
0.69
0.53
0.43
0.36
0.31
0.27
0.25
0.22
0.20
0.19

0.50
0.85
1.50
0.61
2.50
0.48
3.50
0.40
4.50
0.34
5.50
0.29
6.50
0.26
7.50
0.23
8.50
0.21
9.50
0.19
conc. vs. time
slope
-0.31
-0.16
-0.10
-0.07
-0.05
-0.04
-0.03
-0.02
-0.02
-0.02
rate
0.31
0.16
0.10
0.07
0.05
0.04
0.03
0.02
0.02
0.02
1/conc.
1.00
1.44
1.88
2.32
2.76
3.20
3.64
4.08
4.52
4.96
5.40
k=
44
Second-order Kinetics
Rate = k (A)2
red lines are regression fits
blue lines are smoothed curves
connecting data points
rate vs. time
1.00
0.60
0.40
0.50
0.50
0.40
0.40
0.30
0.30
0.20
0.20
0.10
0.10
0.00
0.00
0.00
10
12.00
0.60
0.20
0
Transforming a second-order reaction

to a linear graph.
rate vs. conc.
0.60
0.80
0.44
10
y = 0.427x1.981
10.00
8.00
1/conc.
time
0
1
2
3
4
5
6
7
8
9
10
y = 0.440x + 1.000
6.00
4.00
2.00
0.0
0.2
0.4
Sinex 2005
0.6
0.8
1.0
0.00
0
time
10
conc.
1.00
0.59
0.42
0.32
0.26
0.22
0.19
0.17
0.15
0.14
0.13
rate
0.70
0.24
0.12
0.07
0.05
0.03
0.03
0.02
0.02
0.01
0.01
1/conc.
1.00
1.70
2.40
3.10
3.80
4.50
5.20
5.90
6.60
7.30
8.00
The calculation of rate by using slope

is ONLY VERY APPROXIMATE when
the time intervals are large. If the rate
constant is found from the transformed
data and used to calculate rate, then
the fit of the rate vs. conc. plot yields
the correct rate constant in a power
regression. This happens on the firstorder plot as well.
rate vs. conc.
Second-order Kinetics
Rate = k (A)2
How could we improve

the method when
calculating slope?
10.00
0.80
0.70
70
12.00
1.00
y = 0.7x2
y = 0.70x + 1.00
8.00
0.60
0.40
0.20
0.00
0.00
k=
Transforming a second-order reaction

to a linear graph.
1/conc.
time
0
1
2
3
4
5
6
7
8
9
10
answer 1
answer 2
6.00
4.00
2.00
0.20
0.40
0.60
0.80
1.00
0.00
0
time
10
Sinex 2005
rate
Influence of the rate constant and order

conc.
rate
0.100
0.012
0.200
0.023
0.300
0.035
0.400
0.047
0.200
0.500
0.059
0.600
0.070
0.150
0.700
0.082
0.800
0.094
0.100
0.900
0.105
1.00
0.117
0.050
M
k=
0.117
117
n=
Order of Reaction: Rate = k(A)n
y = 0.117x
M/time
0.000
0.000
0.200
0.400
0.600
0.800
1.000
concentration
regression line and equation in red

Units of the rate constant, k, depend on order:
1/time
Sinex 2005
time, minutes
0.00
0.20
0.40
0.60
0.80
1.00
1.20
1.40
1.60
1.80
2.00
set A
1.00
0.95
0.90
0.85
0.80
0.76
0.72
0.68
0.64
0.61
0.57
molar concentration data

set B
set C
set D
1.00
1.00
1.00
0.93
0.87
1.00
0.86
0.78
1.00
0.79
0.70
1.00
0.72
0.63
1.00
0.65
0.58
1.00
0.58
0.54
1.00
0.51
0.50
1.00
0.44
0.46
1.00
0.37
0.43
1.00
0.30
0.41
1.00
Plot the appropriate graphs and determine the order of the reaction.
Evaluate the rate constant for each data set.
What is the rate in set D?
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.
Was this interactive spreadsheet easy to use? If not, where did you have problems?
Did it help you develop an understanding of chemical kinetics?
Any suggestions or comments for improvement?
THANKS for your time!

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Chemical Kinetics Simulator

An Interactive Graphical Approach

for the simple reaction:

ave. time ave. conc.

conc. vs. time

rate vs. time

rate vs. conc.

ave. time ave. conc.

conc. vs. time

Transforming a first-order reaction

rate vs. time

rate vs. conc.

ave. time ave. conc.

conc. vs. time

rate vs. time

Transforming a second-order reaction

rate vs. conc.

The calculation of rate by using slope

rate vs. conc.

How could we improve

Transforming a second-order reaction

Influence of the rate constant and order

Order of Reaction: Rate = k(A)n

regression line and equation in red

molar concentration data

Please give me some feedback about the

Chemical Kinetics Simulator.

E-mail this back to me at

Did it help you develop an understanding of chemical kinetics?

Any suggestions or comments for improvement?

THANKS for your time!

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