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Simulation of ethanol production process using Aspen plus and optimization

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Research Journal of Chemistry and Environment____________________________________________Vol. 23 (4) April (2019)
Simulation of ethanol production process using Aspen
plus and optimization based on response surface
methodology
Gabhane Mihul and Kapoor Ashish*
Department of Chemical Engineering, SRM Institute of Science and Technology, Kattankulathur, Tamil Nadu 603203, INDIA
*kprashish81@gmail.com
Abstract
Fermentation process of glucose for ethanol
production is simulated in Aspen plus. Further, we
employ response surface methodology (RSM) to
develop a mathematical model for ethanol production.
The key operating parameters influencing the process
performance are identified to be feed concentration of
raw material, temperature and pressure of flash
vaporizer. The statistical tests are used to examine the
effect of these parameters on ethanol production.
The results show that non-linear quadratic polynomial
equation is best suited for representing the process
behavior. Moreover, process optimization is performed
using the model to maximize the concentration of
ethanol, subject to process constraints. The optimum
values of feed concentration of glucose, temperature
and pressure of flash vaporizer are found to be 0.5
(w/w), 55°C and 5.5 atm respectively. The approach
demonstrated here serves as an efficacious method to
determine feasible design space for chemical processes
and can be adopted in industrial applications.
Keywords: Simulation, Aspen plus, Ethanol, Response
surface methodology (RSM), Process optimization.
Introduction
Ethanol is emerging as a potentially sustainable and
renewable energy resource in the world. The application of
ethanol and ethanol-based fuels have attracted much
attention worldwide owing to their environmental and
economic advantages.1,2 Ethanol is obtained as a result of
fermentation of various renewable resources available in
nature. The ease of availability of raw materials for
production of ethanol and wide range of its potential uses,
especially energy related, have made ethanol a common
subject of interest to many of the researchers in recent
times.3-13 Ethanol offers unique characteristics including
high octane number and low carbon content that results in
relatively fewer emission of harmful flue gases, thereby
making it a viable green fuel alternative.2,7
The growing importance of ethanol serves as a motivation
for making its production processes more efficient and
effective. Process modeling and simulation approach work
as an economical and time-saving strategy to investigate
process conditions without actually performing the
81
Res. J. Chem. Environ.
expensive experiments. A computer program is highly
advisable to develop a model of such a chemical process that
can easily predict the results of variations of various
operating parameters over the subject of concern using
mathematical equations. Hence, modeling and simulation
allow us to easily create a virtual working environment and
test wide range of operating parameters.
Number of commercial process flowsheet simulator
software applications are available for industrial as well as
research and development purposes. The common ones
include Aspen plus, Hyprotech, Chemcad and PRO/II.14 In
this work, we make use of Aspen plus for process simulation
of ethanol production. We specifically focus on studying
fermentation of glucose for producing ethanol. Fermentation
of glucose (C6H12O6) is carried out under the action of yeast
resulting in the production of ethanol (C2H5OH) and carbon
dioxide (CO2) as shown in the following reaction:
C6H12O6 (aq) → 2C2H5OH (l) + 2CO2 (g)
Furthermore, in any industrial scale chemical production
process, there are several independent operating variables
that affect the performance of the unit operations and
processes. Mathematical tools aid in designing experiments
to identify the important parameters impacting the process
output with minimum number of test runs. Response surface
methodology (RSM) is one such statistical tool that gives us
the relationship between various independent operating
variables to that of the required responses of the process.
Developed by George E.P. Box and K.B. Wilson in 1951,
the technique allows one to study the effect of operating
variables on the responses and obtain the optimum
conditions on these operating variables to get the desired
response of the outcome variable.4
The combination of process simulation runs with response
surface methodology offers a unique approach to develop
empirical models for the chemical processes and optimize
them based on simulation runs. A limited work is reported in
literature in using hybrid tactic of simulation and statistical
tools for chemical processes.6,15 We make use of this
technique for ethanol production modeling and optimization.
Material and Methods
Process description: The ethanol production process
studied here comprises of fermentation of glucose under the
action of yeast thereby producing liquid ethanol as the main
product and gaseous carbon dioxide gas as the by-product.3
Feed contains glucose and water as raw materials. Glucose
Research Journal of Chemistry and Environment____________________________________________Vol. 23 (4) April (2019)
and water at 25°C and 1 atmospheric pressure are mixed in
a mixer. The mixed stream is passed through a heater where
it is heated to a temperature of 85°C at 1 atmospheric
pressure. The mixture is allowed to cook for an hour. After
complete cooking for an hour, the heater is turned off and
enzymes are added at various temperatures.
Afterwards the mixture is cooled till 30°C. The mixed stream
is then passed to the fermenter in which yeast is added. The
fermentation process begins after the addition of yeast to the
fermenter at 30°C. Fermentation leads to the formation of
liquid ethanol and gaseous carbon dioxide. This fermented
mixture is transferred to the flash drum wherein liquid
ethanol is separated from gaseous carbon dioxide.
Simulation of chemical process using Aspen plus: Aspen
plus is a user-friendly process simulator and over the years
its demand is increasing rapidly in various industrial and
educational zones. It simulates and predicts the behavior of
the chemical processes by making use of material balance,
energy balance, reaction kinetics, equilibrium data, under
specified operating conditions. In this study, a part of ethanol
production process described above, is simulated using
Aspen plus. The stepwise algorithm for process simulation
is summarized in figure 1 and the detailed description for
drawing and specifying the process flowsheet in Aspen plus
(figure 2) is given below.
Aspen plus is launched and a blank simulation is created. In
component specifications, the individual components
glucose, ethanol, carbon dioxide and water are added in a
sequential manner. The thermodynamic model suitable for
the system is selected as the base method of the process. The
simulation environment is thereby selected. In the blank
sheet, a process flow sheet is designed using library of unit
operation modules. First, a mixer is selected and named
appropriately. Thereafter, input feed stream and output
product streams are specified from the mixer. Then a heat
exchanger is selected and output mixer stream is connected
to input heat exchanger stream. Broth is selected as a
fermenter for our process of interest. Similarly, a flash
column is selected as a separator and all streams are
connected and appropriately labeled to complete the process
flowsheet drawing. Thereafter, operating conditions are
specified for streams and unit modules.
The temperature and pressure for the mixer are set to 298.15
K and 1 atm respectively. The total flow rate for feed stream
is set to 1 kg/hr and compositions for glucose and water are
set to 0.5 w/w (mass fraction) each. The temperature and
pressure of heater are set to be 358.15 K and 1 atm
respectively with liquid alone as a valid phase. The
fermenter and flash vaporizer columns are specified as
303.15 K and 1 atm and 328.15 K and 1 bar respectively.
The liquid phase for fermenter and vapor-liquid phase for
flash vaporizer are selected as respective valid phases. The
process simulation is run with all specifications complete
82
Res. J. Chem. Environ.
and results are obtained in terms of unknown stream outputs
including the product streams.
Experimental design and optimization using response
surface methodology: Design Expert software is used to
develop a response surface methodology scheme as reported
in the literature.6,15 The use of process simulator software is
propounded by the aforementioned researchers as an
alternative to the real process experiments. The strategy
helps in screening of the independent operating parameters
and the simulation result data obtained can be used for
generating empirical models. For ethanol production
process, the independent variables are glucose concentration
in feed, temperature and pressure of flash vaporizer (table 1)
and the dependent variable is mole fraction of ethanol in the
product stream. The lower and higher limits of each
independent variable are selected based on practical
considerations as shown in table 1.
The central composite design (CCD) is applied to design
simulation experiments. Design of experiments approach
predicts 20 runs for the process as a combination of various
values of independent variables (table 2). It should be noted
that the value of alpha =1.68179 used in CCD generates two
test conditions with infeasible mole fraction (less than 0 and
more than 1). Both conditions are not used for simulation
runs. Each of the feasible test condition is run in Aspen plus
and responses are recorded. The values of ethanol
composition are inserted as responses in Design Expert
software as indicated in the last column of table 2. The
results are analyzed to generate mathematical model and
perform optimization for maximum ethanol output.
Results and Discussion
Response surface model equation: Design Expert software
fits the response data in various mathematical models and
evaluates them for goodness of fit. The analysis suggests that
the quadratic model equation fits the data in the best suited
manner. Table 3 presents the summary of results for
sequential model sum of squares [Type I]. The highest order
polynomial is selected where the additional terms are
significant and the model is not aliased. This model is
selected based on F-value and p-value. F-value is the ratio of
variance between the sample means to that of variance
within the sample whereas p-value is the value obtained
assuming the null hypothesis. The best fit model for the
process is the one where the F-value is high and p-value <
0.05 (95% confidence interval). The cubic and higher order
models are aliased, hence not selected. The overall model
equation for mole fraction of ethanol in terms of independent
operating parameters is expressed below:
Mole fraction =
(ethanol)
+0.14474
+1.36239E-004 * Temperature
-0.016146 * Pressure
+0.30570 * Mass Fraction (glucose)
Research Journal of Chemistry and Environment____________________________________________Vol. 23 (4) April (2019)
Res. J. Chem. Environ.

+8.38169E-005 * Temperature * Pressure The mathematical equation in terms of actual operating

+1.52231E-003 * Temperature * Mass fraction parameters can be used to make predictions about the
(glucose) response for given levels of each parameter. Here, the levels
+0.059671 * Pressure * Mass fraction should be specified in the original units for each parameter.
(glucose) This equation should not be used to determine the relative
-1.30141E-005 * Temperature2 impact of each parameter because the coefficients are scaled
-2.94788E-004 * Pressure2 to accommodate the units of each parameter and the
-0.54504 * Mass Fraction (Glucose)2 intercept is not at the center of the design space.

Figure 1: Algorithm for Aspen plus process simulation

Figure 2: Process flowsheet for ethanol production from glucose in Aspen plus

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Research Journal of Chemistry and Environment____________________________________________Vol. 23 (4) April (2019)
Res. J. Chem. Environ.

Statistical analysis: Table 4 shows the analysis of variance
(ANOVA) data for response surface quadratic model for
ethanol mole fraction. The significance of each independent
variable in the model (A: temperature, B: pressure and C:
mass fraction (glucose) as well as their quadratic terms (A2,
B2, C2) and interactions between the variables (AB, AC and
BC) is evaluated based on corresponding F-values and p-
values. The model F-value of 3.83 implies that the model is
significant. There is only a 2.39% chance that an F-value of
this much large magnitude could be due to noise in data
points. The values of "probability > F" less than 0.05 indicate
significance of model terms. In this case B, C, BC and C2 are
significant model terms. This means pressure of flash
vaporizer, mass fraction of glucose, combination of pressure
and mass fraction of glucose and squared term of mass
fraction of glucose are all the significant terms in model used
to represent the production of ethanol.
By removing the insignificant model terms (not counting
those required to support hierarchy), model reduction may
possibly further improve the fitness of the model equation.
The signal to noise ratio for ethanol production model is
estimated from statistical analysis to be 7.494. It is a measure
of the ratio of the range of variation in the predicted response
to an estimate of the standard error of the predictions. The
high value of the ratio (>4.0) suggests the aptness of the
empirical model to depict the process in design space.
Table 5 shows the model coefficients for each term in the
equation. Since this value is expressed in coded units, it can
be used to compare the relative magnitudes of coefficients
of various terms in the equation to estimate the relative effect
of terms. The data tabulated in tables 3-5 infer the suitability
of non-linear quadratic polynomial equation for representing
the ethanol production process in the range of operating
conditions.
Efficacy of the model: Table 6 depicts the adequacy of
model by comparing the actual simulation results from
Aspen plus with the predicted values from mathematical
model for same set of operating conditions. The difference
between the actual and predicted response data is tabulated
in the residual column. Low absolute values of residuals
indicate goodness of prediction by the empirical model. The
last column in table 6 also denotes the potential of specific
response data point to influence the fitness of the model
coefficients based on its position in the design space.

Table 1
Lower limit and upper limit for independent variables
Variable description Lower limit Upper limit
Temperature (°C) 10 100
Pressure (atm) 1 10
Mass fraction (glucose) 0.1 0.9

Table 2
Design of test runs and response
Run Mass fraction (glucose) Temperature (°C) Pressure (atm) Mole fraction (ethanol)
1 -0.17 55 5.5 0
2 0.9 100 10 0.559608
3 0.5 55 5.5 0.261481
4 0.1 100 10 0.0460287
5 1.17 55 5.5 0
6 0.9 10 1 0.0214207
7 0.5 55 13.07 0.230144
8 0.1 100 1 0.0041657
9 0.5 130.68 5.5 0.129096
10 0.1 10 1 0.0470789
11 0.9 10 10 0.425023
12 0.5 55 5.5 0.261481
13 0.1 10 10 0.0460287
14 0.5 55 -2.07 0.259406
15 0.5 -20.68 5.5 0.230144
16 0.5 55 5.5 0.261481
17 0.5 55 5.5 0.261481
18 0.5 55 5.5 0.261481
19 0.9 100 1 0.0631356
20 0.5 55 5.5 0.261481

84
Research Journal of Chemistry and Environment____________________________________________Vol. 23 (4) April (2019)
Res. J. Chem. Environ.

Contour plots and response surface graphs: The influence
of variation of glucose concentration, temperature and
pressure of flash column is investigated with the help of
graphical representation of data in design space. The two-
dimensional contour plots are shown in figures 3 a, b and c
respectively. Ethanol mole fraction increases as glucose
mass fraction in the feed increases over the entire range of
temperature under consideration. However, it increases with
increase in glucose mass fraction in the feed more intensely
at higher values of pressure confirming the simultaneous
effect of parameters as suggested by the model equation. The
three-dimensional response surface curves as shown in
figures 4 a, b and c give a clear visualization of interaction
of operating variables on output response. The shape of
response surface graph shows the highest curvature when
ethanol mole fraction is plotted as a function of glucose mass
fraction and pressure. The response surface visualizations
agree well with the inferences from the statistical analyses
[F-value (BC) >> F-value (AC) > F-value (AB)] in table 4.
Optimization and post analysis: The optimization tool in
Design Expert was used to determine the optimum values of
the independent variables for desirable ethanol output. The
optimum values generated by the software are: temperature
of flash vaporizer 55 °C, pressure of flash vaporizer 5.5 atm
and the glucose composition in feed 0.50 (w/w). The
optimized value of mole fraction of ethanol (response)
obtained after maintaining the optimum conditions of all
Table 3
Selection of mathematical model
Sum of Mean
Source Squares df Square
Linear vs Mean 0.13 3 0.043
2FI vs Linear 0.10 3 0.034
Quadratic vs 2FI 0.11 3 0.038
Cubic vs Quadratic 0.098 4 0.025
Residual 1.31E-003 6 2.188E-004
Total 1.10 20 0.055
above mentioned independent parameters is 0.26148. The
results of contour plots and response surface graphs also
suggest the same optimum values of the three independent
operating variables. The identified values were used to run
the simulations with Aspen plus. The predicted response
value was also calculated at the selected factor levels. A
comparison of tabulated values at optimal conditions shows
good agreement of Aspen plus simulation with model
prediction (table 7).
Conclusion
In this work, simulation, modeling and optimization of
ethanol production process are considered. A process
flowsheet including fermenter and flash column is drawn
and simulated with Aspen plus. Response surface
methodology with central composite design is used to design
the simulation experiments and develop a mathematical
model for ethanol output as a function of operating
parameters. Statistical methods are used to evaluate the best
fitting polynomial model and to examine the effect of
independent variables and their interactions. The results
indicate that pressure of flash vaporizer, glucose
composition and their interaction have maximal effect on
ethanol output. Eventually, process optimization is carried
out to determine optimal values of operating conditions for
the ethanol production. The strategy illustrated here can be
readily extended to various chemical processes of relevance.
F p-value
Value Prob > F
2.17 0.1315
2.04 0.1583
3.83 0.0460 Suggested
112.13 < 0.0001 Aliased

Table 4
ANOVA for response surface quadratic model
Sum of Mean F p-value
Source Squares df square Value Prob > F
Model 0.34 9 0.038 3.83 0.0239 Significant
A-Temperature 1.480E-004 1 1.480E-004 0.015 0.9053
B-Pressure 0.063 1 0.063 6.30 0.0309
C-Mass fraction (Glucose) 0.065 1 0.065 6.54 0.0285
AB 2.305E-003 1 2.305E-003 0.23 0.6406
AC 6.007E-003 1 6.007E-003 0.60 0.4551
BC 0.092 1 0.092 9.28 0.0123
A2 0.010 1 0.010 1.01 0.3395
B2 5.135E-004 1 5.135E-004 0.052 0.8248
C2 0.11 1 0.11 11.02 0.0078
Residual 0.099 10 9.947E-003

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Research Journal of Chemistry and Environment____________________________________________Vol. 23 (4) April (2019)
Res. J. Chem. Environ.
Design-Expert® Software
Factor Coding: Actual (a) Mole fraction (ethanol)
Ethanol (Mole Fraction) 10
Design Points
0.559608
9
0
0.3
8
X1 = A: Temperature
X2 = B: Pressure
7

B: Pressure (atm)
Actual Factor
C: Mole Fraction (Glucose) = 0.5
6
6
5
0.25

2
0.2
0.15
1
10 20 30 40 50 60 70 80 90 100

A: Temperature (C)
Design-Expert® Software
Factor Coding: Actual
(b) Mole fraction (ethanol)
Ethanol (Mole Fraction) 0.9
Design Points
0.559608

X1 = A: Temperature 0.7
C: Mass fraction (glucose)

X2 = C: Mole Fraction (Glucose)

Actual Factor
B: Pressure = 5.5

0.25
0.5 6

0.3 0.2

0.15
0.1
0.1
10 20 30 40 50 60 70 80 90 100

A: Temperature (C)
Design-Expert® Software
Factor Coding: Actual
(c) Mole fraction (ethanol)
Ethanol (Mole Fraction) 0.9
Design Points 0.1
0.559608 0.4
0

X1 = B: Pressure 0.7
C: Mass fraction (glucose)

X2 = C: Mole Fraction (Glucose)

Actual Factor
A: Temperature = 55 0.3

0.5 6

0.2

0.3

0.1
0.1
1 2 3 4 5 6 7 8 9 10

B: Pressure (atm)

Figure 3: Contour plots for mole fraction of ethanol as a function of operating conditions

86
 Design-Expert® Software
ResearchFactor
Journal ofActual
Coding: Chemistry and Environment____________________________________________Vol. 23 (4) April (2019)
Ethanol (Mole Fraction)
Design points above predicted value Res. J. Chem. Environ.
Design points below predicted value
0.559608
(a)
0
0.6
X1 = A: Temperature
X2 = B: Pressure 0.5

Mole fraction (ethanol)

Actual Factor
C: Mole Fraction (Glucose) = 0.5 0.4

0.3

0.2

0.1

10 100
9 90
8 80
7 70
Design-Expert® Software 6 60
Factor Coding: Actual 5 50
Ethanol (Mole Fraction) 4 40
B: Pressure (atm) 3 30 A: Temperature (C)
Design points above predicted value 2 20
Design points below predicted value 1 10
0.559608 (b)
0
0.6
X1 = A: Temperature
X2 = C: Mole Fraction (Glucose) 0.5
Mole fraction (ethanol)

Actual Factor
B: Pressure = 5.5 0.4

0.3

0.2

0.1

0.9 100
90
0.7 80
70
Design-Expert® Software 60
Factor Coding: Actual 0.5 50
Ethanol (Mole Fraction) 40
0.3 30
Design points above predicted C:
valueMass fraction (glucose) 20 A: Temperature (C)
Design points below predicted value 0.1 10
0.559608
(c)
0
0.6
X1 = B: Pressure
X2 = C: Mole Fraction (Glucose) 0.5
Mole fraction (ethanol)

Actual Factor
A: Temperature = 55 0.4

0.3

0.2

0.1

0.9 10
9
0.7 8
7
0.5 6
5
4
0.3 3
C: Mass fraction (glucose) 2 B: Pressure (atm)
0.1 1
Figure 4: Response surface graphs for mole fraction of ethanol as a function of operating conditions

87
Research Journal of Chemistry and Environment____________________________________________Vol. 23 (4) April (2019)
Res. J. Chem. Environ.

Table 5
Coefficient values of operating parameters
Coefficient Standard 95% CI 95% CI
Factor Estimate df Error Low High
Intercept 0.26 1 0.041 0.17 0.35
A-Temperature -3.292E-003 1 0.027 -0.063 0.057
B-Pressure 0.068 1 0.027 7.622E-003 0.13
C-Mass fraction (Glucose) 0.069 1 0.027 8.896E-003 0.13
AB 0.017 1 0.035 -0.062 0.096
AC 0.027 1 0.035 -0.051 0.11
BC 0.11 1 0.035 0.029 0.19
A2 -0.026 1 0.026 -0.085 0.032
B2 -5.969E-003 1 0.026 -0.065 0.053
C2 -0.087 1 0.026 -0.15 -0.029

Table 6
Actual versus predicted values of mole fraction of ethanol
Run Actual Predicted
Order Value Value Residual Leverage
1 0.23 0.36 -0.13 0.607
2 0.26 0.26 -1.562E-003 0.166
3 0.26 0.26 1.758E-003 0.166
4 0.12 0.18 -0.059 0.607
5 0.23 0.19 0.036 0.607
6 0.26 0.26 1.758E-003 0.166
7 0.000 -0.100 0.100 0.607
8 0.26 0.26 1.758E-003 0.166
9 0.046 0.049 -2.523E-003 0.670
10 0.047 0.16 -0.11 0.670
11 0.021 0.030 -8.821E-003 0.670
12 1.000E-002 0.13 -0.12 0.607
13 0.046 0.021 0.025 0.670
14 0.063 0.045 0.019 0.670
15 0.26 0.26 1.758E-003 0.166
16 4.166E-003 0.066 -0.062 0.670
17 0.56 0.43 0.13 0.670
18 0.43 0.35 0.078 0.670
19 0.24 0.13 0.11 0.607
20 0.26 0.26 -1.562E-003 0.166
Table 7
Comparison of results for mole fraction of ethanol at optimized conditions
Process variable Aspen plus Contour plot RSM plot Point prediction
Temperature (°C) 55 55 55 55
Pressure (atm) 5.5 5.5 5.5 0.5
Mass fraction (glucose) 0.5 0.5 0.5 0.5
Mole fraction (ethanol) 0.26148 0.26148 0.26148 0.26304

Acknowledgement
The authors are thankful to the management of SRM
Institute of Science and Technology for extending all the
support and facilities during the course of the project.
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Research Journal of Chemistry and Environment____________________________________________Vol. 23 (4) April (2019)
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