1

BASIC ENVIRONMENTAL MODELLING - TANK REACTOR

MODELS
Many environmental systems can be approximately modelled by considering them
as comprising finite volume reactor tanks in which physical characteristics are
averaged. Different assumptions concerning flow and mixing patterns as well as
reaction rates can be made. In all cases conservation of mass is maintained.

Two of the most commonly used reactor types are considered here.

1 The Continuous Flow Stirred Reactor (CFSR)

1.1 The Basic CFSR

In this type of reactor tank it is assumed that the pollutant is instantaneously fully
mixed throughout the volume of the tank. Therefore the concentration of the pollutant
leaving the tank will be the same as the concentration throughout the volume of the
tank.

The CFSR mass balance equation is:

dC
QCi QC = V (1
dt
mass inflow mass outflow = rate of change of mass stored
 2

Dividing equation 1 by Q:

dC
Ci C =
dt
V
= has units of time. This is called the detention time and it is the average time
Q
that the substance remains in the tank.

Dividing through by :

Ci 1 dC
C= (2
dt

Equation 2 is of the form:

dC
C = (3
dt

Ci
Where = 1 and = are constants.

dC
Rearranging equation 3: = dt
C

1
Integrating: ln( C ) = t + X (4

Assuming an initial condition C = Co when t = 0, the constant of integration, X,
becomes:
1
X = ln( Co )

Substituting for X in equation 4 and rearranging;

1
[ln( C ) ln( Co )] = t

( C )
Or: ln
( ) = t
C o
 3

C
Taking exponentials: = exp( t )
Co

1
Rearranging: C= [ + (Co ) exp( t )]

Or: C = Co exp( t ) + [1 exp( t )] (5

Substituting in equation 5 for and :

t t
C = Co exp + Ci 1 exp (6

1.2 The CFSR with Reactive Material

If we have a substance that reacts in the CFSTR then the mass balance equation
can be written:

dC
QCi QC + rV = V
dt
mass inflow mass outflow mass rate of = rate of change
reactive production of mass stored

If the reaction is a first order decay then r = - kC where k is the first order decay rate
constant.

Thus we get;

dC
QCi QC kCV = V
dt

V
Dividing this equation by Q and writing = :
Q

dC
Ci (1 + k)C =
dt
Dividing again by
Ci (1 + k) dC
C= (7
dt
 4

Equation 7 can be written as:

dC
C = (8
dt

Where and are constants such that =

(1 + k) and =
Ci

As with equation 3, the solution to equation 8, with C = Co at t = 0, is given by

equation 5 as:

C = Co exp( t ) + [1 exp( t )]

Substituting back for and :

(1 + k) Ci (1 + k )
C = Co exp t+ 1 exp t (9
(1 + k )

1.3 An Indoor CFSR Air Quality Model

We can apply the CFSR tank model to an indoor environment as shown below.
 5

Here the mass balance equation can be written as:

dC
QCi + S QC + rV = V
dt (10
Inflow + Source Outflow + Production = Accumulation

S (kg/s) represents a source term, which could be a leakage of gas within the room
or into the room from outside.

If the substance decays with a first order reaction then r = -kC.

The above equation can be written as:

dC
QCi + S QC kVC = V (11
dt
In the design of air conditioning or circulation systems for internal environments it is
often convenient to refer to the circulation rate in terms of air changes / unit time.
Thus if a room had a volume (V) of 600m3 then air would need to be circulated (Q) at
1800m3/h in order to provide 3 air changes per hour.
If Nac represents the number of air changes in a unit time then:

Q 1
Nac = =
V

Dividing equation 11 by V and substituting for Nac:

S dC
Nac Ci + (Nac + k )C =
V dt

S
This is of the same form as equation 3 with = N ac + k and = NacCi + . The
V
solution of equation 3, assuming initial condition of C = Co at t = 0, is given by
equation 5. Substituting in equation 5 for the above values of and we get:

NacCi + S
C = Co exp( {Nac + k }t ) + V [1 exp( {N + k }t )] (12
ac
Nac + k

1.4 A CFSR Model for Air Pollution

This is a variant of the CFSR model that can be used in simple air pollution
situations. The model is adapted to allow for pollution inflow through the base thus
mimicking the rising plumes of air pollution from the ground.
 6

W and L are the planform width and length of the box. These are dictated by the
accuracy of the solution required and the physical properties of the system to be
modelled. H is the mixing height which is the height required for full mixing of the
pollutant plume into the box.

We will assume steady flow conditions within the box and that the advective volume
flow rate of the wind (Qa) is considerably larger than that of the rising pollutant plume
(Qp) i.e. Qa >> Qp.

The mass flow relationship for the CFSR can be written as:

dC
QaCi + QpC p QaC + rV = V
dt
If the reaction is a first order decay then r = -kC.

If we divide the above equation by Qa and set the mean retention time = V :
Qa

Qp dC
Ci + C p C kC =
Qa dt
 7

Dividing through by :

1 Qp (1 + k) dC
Ci + Cp C= (13
Qa dt

Equation 13 can be written as:

dC
C = (14
dt

This is of the same form as equation 3 with constants such that =

(1 + k) and

1 Qp
= C
i + C p
Qa
The solution of equation 4, assuming initial condition of C = Co at t = 0, is given by
equation 5. Substituting in equation 5 for the above values of and we get:

Q
Ci + p Q C p
(1 + k) a 1 exp (1 + k) t
C = Co exp t+ (15
(1 + k)

It is often more convenient when using meteorological data to express the advective
flow ( Qa) in terms of wind speed, U (m/s).

Thus: Qa = U . WH (Discharge = Velocity x X-area)

Also the rising plume is more conveniently expressed in terms of its mass flow rate
& p (kg s-1 m-2)
per unit cross-sectional area, m

QpC p
&p =
m
LW
The retention time, , can be written as:

V LWH L
= = =
Qa U .WH U

Substituting for Qa, QpCp and in equation 15:

 8

m& L
Ci + p
U UH U
C = Co exp + k t + 1 exp + k t (16
L

{
1 + kL
U
}


L

2 The Plug Flow Reactor

In this model a longitudinal concentration gradient is assumed with complete lateral

mixing.

For mass balance in the plug element:

C C
QC x Q C x + x + rV = V (17
x t

Inflow - Outflow + production = Accumulation

If A is the cross-sectional area of the tank then V = Ax . Substituting this into

equation 17 and simplifying:
 9

C C
Q x + rAx = Ax
x t
This can be written as:

C Q C
+ =r (18
t A x
Note that in general if C is a function of both t and x we can write:

C C
dC = dt + dx
t x
This can be written as:

C dx C dC
+ = (19
t dt x dt
By comparison with equation 19, it can be seen that equation 18 represents a wave
dx Q
of concentration moving through the tank with a velocity = . As it moves
dt A
dC
through the tank the magnitude of the concentration changes at a rate of =r.
dt

dC
If the material is conservative i.e. there is no reaction then = 0 and the wave
dt
moves through the plug flow tank unchanged.

First Order Decay

If we have first order decay then equation 18 becomes:

C Q C
+ = kC (20
t A x

For a concentration wave moving with velocity Q this can be written as:
A
dC
= kC
dt
Rearranging:

dC
= kdt
C
Integrating:
 10

ln C = kt + X
If the material enters the tank with concentration Ci at x = 0 and t = 0 then the
constant of integration is given by X= lnCi.

Substituting for X and taking exponentials we can write:

C = Ci exp( kt ) (21

Since the wave is moving with velocity Q we can write for any distance, x, along
A
the tank:

A
t= x
Q
Substituting this into equation 21:

Ax
C = Ci exp k (22
Q

At the tank outlet x = L and so the above equation becomes:

AL V
Cout = Ci exp k = Ci exp k = Ci exp( k) (23
Q Q

Note that equation 23 implies that the outflow concentration is simply a proportion of
the inflow concentration and is merely shifted in time by as shown in Fig. 5.
 11

The responses of a CFSR and PFR are compared with each other and with reality in
figure 6 below.

3 CFSR Response to a Time Varying Input

3.1 Step Response Method

A time varying input concentration can be approximated as a series of time steps as
shown in Figure 7.

FIG.7 CFSR CONVOLUTION

 12

The step inputs can then be used to calculate the output curve as described below.

a) From time 0 to t: The output up to time t, where t t, can be calculated

using equation 6 as:

t t
C = Co exp + Ci 1 1 exp

And so:

t t
Ct = Co exp + Ci 1 1 exp

b) From time t to 2t: Effectively you are starting a new time step. So you use
the above equations but you

i) set the initial time to zero

ii) set initial output concentration to the final output concentration of the
previous time step.
iii) use the new step input value.

Thus we get at time t where t t 2t:

{t t } {t t }
C = Ct exp + Ci 2 1 exp

And so:

t t
C2 t = C t exp + Ci 2 1 exp

c) From time nt to (n+1)t: The above process can be continued for all
subsequent time increments. Thus we get at time t where nt t (n+1)t:

{t nt } {t nt }
C = Cnt exp + Ci ( n +1) 1 exp

And so:

t t
C( n +1)t = Cnt exp + Ci ( n +1) 1 exp

 13

EXAMPLE

A CFSR tank has a volume of 100m3. The flow of water through the tank is 0.2m3/s
and this is constant throughout.The initial concentration of pollutant in the tank is
5g/m3.
Due to a faulty valve the concentration of pollutant in the water flowing into the tank
increases at time t = 0 to 15g/m3 and then again at time t = 4mins to 25g/m3. After a
further 3mins the pollutant in the water returns to 5g/m3.

Calculate:

i) the output pollutant level after 5mins and 12mins.

ii) the maximum ouput pollutant level
iii) the time before which the pollutant level returns to 7.5g/m3 after the first
leakage of the valve.

Calculation:

V 100
The detention time, = = = 500 s
Q 0 .2

The outflow concentration is given by equation 6 as:

t t
C = Co exp + Ci 1 exp

The output concentration after 4 minutes is

4 x 60 4 x 60
5.0 exp + 15.0 1 exp = 8.812 g/m3
500 500

Thus 8.812g/m3 is the initial concentration for the next time step. The concentration
after 5 minutes is thus:

1 x 60 1 x 60 3
8.812 exp + 25.0 1 exp = 10.643 g/m ANS
500 500

The input concentration changes again 7 minutes after the start of the incident when
the output concentration is:
 14

3 x 60 3 x 60
8.812 exp + 25.0 1 exp = 13.706 g/m3
500 500

This now becomes the initial value for the final time increment when the input
concentration has fallen back to 5g/m3.

The pollutant value 12 minutes after the start of the incident is thus:

5 x 60 5 x 60 3
13.706 exp + 5.0 1 exp = 9.778 g/m ANS
500 500

The maximum output concentration level must be when t = 7mins just before the
3
input concentration falls. Hence the maximum output concentration is 13.706g/m .
ANS

In order to calculate the time before the output concentration reduces to 7.5g/m3 we
can use the equation above as;

t x 60 t x 60
13.706 exp + 5.0 1 exp = 7 .5
500 500

Solving this equation gives t = 10.4mins.

Thus the time taken to return to an output pollution level of 7.5g/m3 after the start of
the incident is 17.4mins. ANS

3.2 Finite Difference Method

3.1.1 A Conservative Substance

Let: Q = Fluid volume flow rate (m3/s)

C = Concentration of substance (mg/L or g/m3)
V = Volume of tank (m3)
t = Time increment (s)

Subscripts
1 = start of time increment t
2 = end of increment t
in = inflow
out = outflow
 15

For any time increment we have for the substance entering and leaving the tank:

Mass inflow (g) Mass outflow (g) = Change of mass in tank (g) (24

The mass inflow into the tank is:

(Qin1Cin1 + Qin 2C in 2 ) t . We can write a similar
2
equation for the outflow from the tank. Thus we can write equation 24 as:

(Qin1C in1 + Qin2C in2 ) (Qout 1Cout 1 + Qout 2Cout 2 )

t = C = out 2V Cout 1V (25
2 2

In equation 25 we know all of the variables at the start of the time increment t, we
also know the input values Qin2 and Cin2 at the end of the increment. Since the flow is
assumed to be incompressible then the input and output values of the flow will be
equal i.e. Qout1 = Qout2. Thus the only unknown is the outflow concentration at the end
of the time increment Cout2.

Hence equation 25 can be solved to give Cout2. We now know all values at time 2 (=
time 1 + t) , so we can use equation 25 to calculate the values at time 3 (= time 2 +
t) and so on for all time increments. This can easily be done on a spreadsheet.

Equation 25 can be rewritten by gathering all of the known terms on the LHS and the
unknown terms on the RHS.

(Qin1Cin1 + Qin2Cin2 ) Qout 1 Q

t + C
+ out 1 V t = Cout 2 V + out 2 t (26
2 2 2

This equation can then be solved on a spreadsheet as shown in table 1.

In Table 1 the following columns are calculated:

(Qin1C in1 + Qin2C in2 )

Column 4 =
2

(Qin1C in1 + Q in2C in2 )

Column 5 = t
2

Column 6 = Qout 2 = [ Column 5 + C out 1 V

Qout 1
2
t

]/ V + Q 2out 1
t

Note that if there is a steady discharge rate i.e. Q = Qin1 = Qin2 = Qout1 = Qout2 and
writing = V , then equation 26 can be written as:
Q

(Cin1 + Cin2 ) t t
t + Cout 1 = Cout 2 + (26a
2 2 2
 16

SOLUTION OF CFSTR FOR CONSERVATIVE

SUBSTANCE
This is the solution of equation 26 in the modelling
notes

Volume (m3) 40
Initial Conc
(mg/l) 0
Time Inc (Mins) 5

Inflow Outflow
1 2 3 4 5 6 7
Time Flow Conc Conc Mass Conc Analytical
(Mins) (m3/s) (mg/l) Flow Inflow (mg/l) Outflow
(g/s) (g) (m3/s)

0 0.025 15 0.000 0.000

5 0.025 15 0.375 112.5 2.571 2.565
10 0.025 15 0.375 112.5 4.702 4.691
15 0.025 15 0.375 112.5 6.467 6.453
20 0.025 15 0.375 112.5 7.930 7.915
25 0.025 15 0.375 112.5 9.142 9.126
30 0.025 15 0.375 112.5 10.146 10.130
35 0.025 15 0.375 112.5 10.978 10.963
40 0.025 15 0.375 112.5 11.668 11.653
45 0.025 15 0.375 112.5 12.239 12.225
50 0.025 15 0.375 112.5 12.712 12.700

Table 1: A Spreadsheet Solution for a CFSR

The simple case shown in Table 1 has an analytical solution as below:

t
C = C i + (C o C i ) exp (27

Where Ci is the inflow concentration, Co is the initial concentration and is the
detention time = V/Q.

It can be seen from Table 1 that the finite difference and analytical solutions in
columns 8 and 9 respectively are almost identical.

The difference between the FD and the analytical solution will increase if the time
increment is increased. Table 2 shows the errors in the values of C after one hour for
different values of t. The analytical value is 13.419mg/L.
 17

Dt (min) Calculated C (mg/L) % Error

1 13.419 0.0031
5 13.429 0.0745
10 13.461 0.3129
20 13.591 1.2817
60 15.882 18.3544

Table 2: Error in Finite Difference Calculation for Various Time Increments

3.1.2 A Substance with First Order Decay

An FD solution for a substance undergoing first-order decay can be derived in a

similar fashion to above.

We now have:

Inflow Outflow Decay = Change of mass in tank

-
(Qin1C in1 + Qin2Cin2 ) (Q C + Qout 2Cout 2 ) C + Cout 2
t out 1 out 1
t kV out 1 t = C = out 2V Cout 1V
2 2 2

k is the first order reaction constant for the decay. This can be re-arranged to give:

(Qin1Cin1 + Qin2Cin2 ) kt Qout 1 kt Qout 2

t + C
+ out 1
V 1 t = Cout 2 V 1 + + t
2 2 2 2 2
(28

Equation 28 can be solved sequentially in the same way as equation 26.

Note that if there is a steady discharge rate i.e. Q = Qin1 = Qin2 = Qout1 = Qout2 and
writing = V , then equation 28 can be written as:
Q

(Cin1 + C in2 ) t t
t + Cout 1 {1 + k } = Cout 2 + {1 + k } (28a
2 2 2