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BUTANOL/ETHANOL/WATER SEPARATION

C. L. da SILVEIRA1, N. P. G. SALAU1

1

Universidade Federal de Santa Maria, Departamento de Engenharia Química

E-mail para contato: christiansilveira86@gmail.com

ABSTRACT – The main goal of this work is to reproduce the behavior of a ternary

mixture of ethanol/1-butanol/water in a batch distilation process. The modeling is based

on a simple approach of material balances and the vapor-liquid equilibrium

thermodynamic model used was the NRTL. The distillation column model, together with

the NRTL, has presented results with good agreement to what was expected as a behavior

of the components along the distillation process. Although with some inherent limitations

in predictions for ternary mixtures, the use of the NRTL model seems to be reliable for the

studied system.

1. INTRODUCTION

The modeling in phase equilibrium process has been used as a manner to obtain the optimal

design and control, and best operation conditions, reducing energetic costs of process operation

and equipment maintenance. Even though there is wide data and many works available for binary

mixtures predictions of vapor-liquid equilibrium (VLE) with well-established models - such as

NRTL (Non-Random Two-Liquids), UNIFAC (UNIQUAC Functional-group Activity

Coefficients) and UNIQUAC (Universal Quasi Chemical) – the predictions in ternary mixtures

are more restrict and, frequently, less accurate using the referred methods (Marcilla et al. 2015,

Marcilla et al. 2016).

toluene, and o-xylene with the software Aspen ® using the NRTL model. Also, Luyben has tested

different control structures available in the software library to evaluate their efficiency.

Faúndez et al. (2006) compared the accuracy of four different models – PSRK, UNIFAC,

UNIQUAC, and NRTL) in describing the VLE of a mixture composed of water/ethanol/congener

for wine distillation. The authors concluded that the non-empirical models (PSRK and UNIFAC)

are not reliable for the vapor phase concentrations prediction, and that the semi-empirical models

(NRTL and UNIQUAC) predicted more accurately the temperature behavior.

Marcilla et al. (2015, 2016) report, however, that the NRTL model has some inherent

limitations in predictions for ternary mixtures, mainly for azeotropes. Kosuge and Iwakabe

(2005) presented a parameter estimation for VLLE of ethanol/water/(1 and 2)-butanol, which is a

partially miscible mixture, using NRTL and UNIQUAC, claiming that both models can be used

for this mixture. Li et al. (2016) also reported that both NRTL and UNIQUAC models were

sucessfully used to predict a LLE for the ternary system isopropyl acetate/2-propanol/glycerol.

column simulation based on the NRTL model. The parameters used for the model were the ones

presented on Kosuge and Iwakabe (2005) work.

In this work a phenomenological model is used, it comes from the mass balance in a batch

distillation column where all the components are fed to the bottom of the column before the

process starts. In this manner, the mass balances for each component results in Equation 1 for the

condenser, Equation 2 for the stages, Equation 3 for the boiler, and Equation 4 for the global

material balance.

(1)

(2)

(3)

(4)

Where x i and y i are the molar fraction of the component in the theoretical stage i in the

liquid and vapor phase, respectively; M D , M P , and M B are the molar hold-up in the

condenser, in the stages, and in the boiler, respectively; L , V , and D are the liquid, vapor and

distillate flow-rates; N T is the total number of mols fed to the column; and NS is the total

number of stages of the column.

The parameters used in this work are listed on Table 1. The vapor flow-rate is calculated

using the boiler potency and an experimental value of mols vaporized in the boiler per second.

The initial conditions are also provided by a realized experiment.

fraction

fraction

Also, for the thermodynamics calculations, it was used the Antoine coefficients and the

NRTL parameters, as can be seen in Table 2.

The NRTL model equations can be seen in Kosuge and Iwakabe (2005) work.

The model was programmed in Matlab and all the simulations were performed in a Intel®

Core™ i7-2670QM with 2.20 GHz processor with 8 Gb of RAM memory, running in a Ubuntu

14.04 LTS 64 bits Operating System.

The pure boiling point of the components, at normal pressure and temperature conditions, is

78.03, 117.34, and 100.9 for ethanol, 1-butanol, and water, respectively. The ternary mixture

boiling point, at its initial condition, calculated using a COSMO-SAC model (Lin and Sandler,

2002), is 104.70 ºC. In this manner, it is expected that ethanol and a little fraction of water comes

out in the condenser as distillate, enriching the mixture in 1-butanol, which is supposed to leave

the column later.

As it can be seen in Figures 1 and 2, firstly the ethanol rises to the condenser, leaving the

column and diminishing its content inside of it. As the ethanol leaves, the 1-butanol relative

content rises, and the equilibrium changes, allowing the component to leave the column after the

ethanol.

4. CONCLUSIONS

Modeling and simulation is a well-known procedure to obtain previous results to visualize

the process behavior. Also, it could be used as a manner to optimize design and operation

conditions in processes, and develop control strategies, leading to several advantages such as

energy economy or more pure products.

Although the NRTL inherent limitations in predictions for ternary mixtures, as referred in

literature, the model could depict the expected behavior of the distillation process of the ternary

mixture of ethanol/1-butanol/water. Better results could be obtained by using UNIFAC,

UNIQUAC, or even COSMO-SAC methods. All of these thermodynamic models will be

compared for the studied system in a further work.

6. REFERENCES

FAÚNDEZ, A. C., ALVAREZ, V. H., VALDERRAMA, J. O. Predictive models to describe VLE in

ternary mixtures water + ethanol + congener for wine distillation. Thermochimica Acta, v. 450, p.

110-117, 2006.

KOSUGE, H., IWAKABE, K. Estimation of isobaric vapor-liquid-liquid equilibria for partially

miscible mixture of ternary system. Fluid Phase Equilibria, v. 233, p. 47-55, 2005.

LI, Y., XU, Q., LIU, S., LI, H., ZHANG, F., ZHANG, G., XIA, Q. Liquid-liquid equilibrium for the

ternary system of isopropyl acetate + 2-propanol + glycerol at different temperatures under

atmospheric pressure. Fluid Phase Equilibria, v. 412, p. 199-204, 2016.

LIN, S., SANDLER, S. I. A priori phase equilibrium pediction from a segment contribution solvation

model. Industrial & Engineering Chemistry Research, v. 41, p. 899-913, 2002.

LUYBEN, W. L., Aspen Dynamics simulation of a middle-vessel batch distillation process. Journal

of Process Control, v. 33, p. 49-59, 2015.

MARCILLA, A., OLAYA, M. M., REYES-LABARTA, J. A. Simultaneous VLLE data correlation for

ternary systems: Modification of the NRTL equation for improved calculations. Fluid Phase

Equilibria, p. 1-9, 2015.

MARCILLA, A., OLAYA, M. M., REYES-LABARTA, J. A. Comments on the correlation of vapor-

liquid equilibrium (VLE) data in azeotropic ternary sytems. Fluid Phase Equilibria, p. 1-9, 2016.

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