Article

pubs.acs.org/IECR

Analysis of Mass Transfer Performance of Monoethanolamine-Based

CO2 Absorption in a Packed Column Using Articial Neural Networks
Kaiyun Fu, Guangying Chen, Zhiwu Liang,*, Teerawat Sema, Raphael Idem,,
and Paitoon Tontiwachwuthikul,

Joint International Center for CO2 Capture and Storage (iCCS), College of Chemistry and Chemical Engineering, Hunan
University, Changsha, 410082, P.R. China

International Test Centre for CO2 Capture (ITC), Faculty of Engineering and Applied Science, University of Regina, Regina,
Saskatchewan, S4S 0A2, Canada

ABSTRACT: Exact and reliable estimation of mass transfer performance is very important for the design, simulation, and
optimization of CO2 absorption in a packed column. In this study, two types of articial neural networks (ANNs), namely back-
propagation neural network and radial basis function network, were applied to predict the mass-transfer performance of CO2
absorption into aqueous monoethanolamine (MEA) in packed columns (containing Berl saddles, Pall rings, IMTP random
packing, and 4A Gempack, Sulzer DX structured packing, respectively) from input variables. These variables were inert gas ow
rate, liquid ow rate, solution concentration, liquid CO2 loading, CO2 mole fraction, temperature, and total packing area, which
were considered to predict the targeted output mass transfer variables. The predicted results from ANN were validated against
experimental data as well as compared with results from well-known correlations in terms of the volumetric mass ux, CO2 mole
fraction, and temperature proles along the height of the packed column. The comparisons between the predicted and
experimental results showed that the proposed ANN models performed very well in predicting mass transfer performance of CO2
absorption into aqueous MEA in a packed column.

1. INTRODUCTION
One of the most serious environmental concerns facing mankind
currently is that of an increased dependence on the combustion
of fossil fuels (i.e., coal, petroleum, and natural gas) for energy
supply, which results in an increased emission of carbon dioxide
(CO2). Thus, a question has arisen as to how to reduce CO2
emission in an economical and ecient way. CO2 capture from
fossil fuel-red power plants, which accounts for approximately
80% of CO2 emissions worldwide, is a major option to mitigate
CO2 emissions to the atmosphere .1
Presently, an amine-based CO2 absorption technology in a
packed column is considered to be the most commercially
mature and cost-eective method for separating CO2 from fossil
fuel-red power plants.2 Of all the amines, monoethanolamine
(MEA), the most studied chemical solvent for CO2 capture, is
considered to be the bench-mark absorbent which has also been
employed industrially for over 50 years.3,4 This technology is
especially suitable for absorbing large volumes of low-pressure
ue gas, and retrotting to existing power plants without
signicant changes in the plant conguration. The characteristics
of ue gas (i.e., large volume and low pressure) require large and
highly ecient separation equipment to achieve a certain capture
eciency, which directly determines the installed equipment and
operational costs.
Over the past decades, various separators, such as packed, tray,
and spray column, and membrane contactors have been
intensively studied and have received signicant attention for
CO2 absorption.58 Among them, the packed column has been
widely known to possess high hydrodynamic and mass transfer
performance characteristics. To accurately estimate the proper
size and height of a packed column required for the transfer of the
desired amount of CO2 from the ue gas to the amine solution in
a packed column, accurate prediction of the mass transfer
eciency is critical. To maximize the design condence and to
provide the best possible scale-up data for the construction of
packed column-based CO2 capture plants, a deep understanding
of the fundamental concepts of designing and modeling is
essentially needed.9 Presently, CO2 absorption into aqueous
amines in a packed column is regarded as one of the most
intricate systems because of the existence of complex interactions
among hydromechanics, mass transfer, heat transfer, thermody-
namics, and kinetics of the chemical reaction.
Up to now, a number of empirical or semiempirical
correlations have been proposed to predict mass transfer in
packed columns. However, these correlations vary in accuracy,
limitation, and sometimes system specic applicability. Wang et
al.10 presented an extensive review of numerous mass transfer
correlations and concluded that the limited experimental data
and the lack of understanding of the complex transport
phenomena occurring in the packed columns make it dicult
to use these correlations with a wide application range and a high
level of condence. To improve reliability and accuracy of the
predictive models used for design, simulation, and optimization
of CO2 absorption in packed column, it becomes essential to
explore advanced predictive correlations for mass transfer
performance in packed column.
Received: October 1, 2013
Revised: January 14, 2014
Accepted: February 24, 2014
Published: February 24, 2014

2014 American Chemical Society 4413 dx.doi.org/10.1021/ie403259g | Ind. Eng. Chem. Res. 2014, 53, 44134423
Industrial & Engineering Chemistry Research
With the advent of the ever-accelerated pace of computer
technology, computer-aided numerical simulation has enjoyed
great popularity and applicability in many aspects of science and
engineering. In the eld of chemical engineering, a number of
process simulation tools, such as articial networks (ANNs),
Aspen Plus, Aspen HYSYS, Promax, and ProTreat, have played
important roles in modeling process units and/or optimizing
process-congurations with the aims of quality improvement and
cost reduction.1114 For the simulation of CO2 absorption with
chemical reaction in a packed column, several main approaches
have been used to estimate the mass transfer performance in
terms of the volumetric mass ux (NCO2av), mass transfer
coecient, and CO2 concentration and temperature distribu-
tions along the column. Ji et al.15 formulated an absorption
model in terms of NCO2av to describe the system of CO2
absorption into sodium hydroxide solution (NaOH) in a packed
column by using a nonlinear least-squares method. Aboudheir et
al.16 developed a rigorous computer model for the simulation of
the absorption of CO2 in aqueous 2-amino-2-methyl-1-propanol
(AMP) solutions in a packed absorption column that took the
eects of heat transfer into account. Liu et al.17 introduced a
complex model for simulating the chemical absorption of CO2 in
aqueous NaOH in a randomly packed column by combining the
quasi-single-liquid-phase computational uid dynamics (CFD)
model, the turbulent mass transfer model with the c 2c
equations (which considered the inuence of concentration
eld in calculating the turbulent diusivity) for its closure, and
the heat balance equation. In addition, Hanley and Chen18
compared correlation predictions with experimental data in
terms of height equivalent to a theoretical plate (HETP), CO2
mole fraction and temperature distributions along the column for
a number of dierent chemical systems, packing types performed
with Aspen Rate Based Distillation v7.2.2 While these methods
can predict the chemical absorption of CO2 in a packed column
eectively, they suer numerous drawbacks in presenting a
feasible model, such as the requirements of (i) a high-level
understanding of intricate relationships among the parameters,
(ii) huge databases within software, (iii) explicitly predened
rules or equations, and (iv) the simulation performing in an ideal
way. For example, Aspen plus has been widely used in the
modeling of CO2 capture by aqueous MEA solution in a packed
column and achieved good prediction results. This is because
MEA has been well studied for CO2 capture, and the
thermodynamic and kinetics data are adequate for the MEA
CO2H2O system within an amine package. However, as to new
and data-limited solvents and packings, the fundamental data and
the underlying relationships in the chemical mass transfer
process are either unknown or dicult to determine, thereby
making Aspen plus modeling powerless.
For more than ve decades, especially within the past 15 years,
articial neural networks (ANNs) have found widespread
application in diverse elds such as pattern recognition,
identication, classication, and controlling systems owing to
their powerful ability to deal with the uncertainties of noisy data
or linear or nonlinear relationships.1924 An ANN attempts to
mimic human brain activities, mapping from a set of given data
(input data) to an associated set of known data (target output),
comparing the output of the network to the given data, and then
adjusting the internal weights and biases, with the goal of
minimizing the error between the network output and the target
output. Once the learning (or training) process is satisfactorily
completed, the neural network hence generates a set of certain
4414
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rules to respond to a new set of input data within the range of the
training examples to predict the required output.25 In general,
ANN is used to settle engineering problems that are dicult for
conventional process simulation tools or mechanistic correlation,
as it possesses a high self-mapping ability and does not require
prior knowledge of the relationships of the process parameters
and accurate mathematical models (or correlations). Moreover,
the intricate relationships among tting parameters increase the
freedom of the ANN framework, making them more eective to
reect the complexity of the systems, allowing higher general-
ization ability, and making them more accurate than common
mathematical correlations. For these reasons, it is conventional
and eective to use the ANN method to analyze and settle
complex engineering problems.
There are two kinds of ANNs that are very powerful and
practical to approximate complex nonlinear systems: back-
propagation neural network (BPNN) and radial basis function
network (RBFNN). The emphasis of this paper is to apply
BPNN and RBFNN to the simulation of CO2 absorption into
aqueous MEA in a packed column through the view of
engineering. The high accuracy and outstanding performance
of BPNN and RBFNN were validated by comparing the
predicted results with experimental data and literature
correlations.
2. THEORETICAL BASIS OF CO2MEAH2O SYSTEM
2.1. Chemical Reactions. According to the generally
accepted zwitterion mechanism, which was originally proposed
by Caplow26 and reintroduced by Danckwerts27 for primary
amine reactions with CO2, MEA interacts with CO2 in a 2:1 ratio;
that is, one molecule of MEA absorbs CO2 to form a zwitterion,
while another one acts as a base for the deprotonation of a
zwitterion.
The reaction of CO2 with MEA (RNH2 denotes as MEA):
k1, k 1
RNH 2 + H+ RNH+3 (1)
k 2 , k 2
CO2 + RNH 2 RNH+2 COO (2)
Dissociation of dissolved carbon dioxide to carbonic acid:
k 3 , k 3
CO2 + H 2O HCO3 + H+ (3)
Formation of bicarbonate:
k4 , k 4
CO2 + OH HCO3 (4)
Dissociation of bicarbonate:
k5 , k 5
HCO3 H+ + CO32 (5)
Ionization of water:
k6 , k 6
H 2O OH + H+ (6)
where ki is the second order forward rate coecient for reaction
(i), and ki is the backward rate coecient for the reaction (i).
Reactions 2 and 4 are considered to be reversible with nite
reaction rates, whereas reactions 1, 3, 5, and 6 are considered to
be reversible, instantaneous, and at equilibrium, since they
involve only proton transfer.28
dx.doi.org/10.1021/ie403259g | Ind. Eng. Chem. Res. 2014, 53, 44134423
Industrial & Engineering Chemistry Research
2.2. Kinetics Model Based on Zwitterion Mechanism.
From the zwitterion mechanism, the general reaction rate of CO2
with MEA is given as follows:
k 2 +
+
k b[RNH3 ]
[CO2 ][RNH 2] k2
[RNH 2 COO ] k b[B]
rCO2 = 1 k 2
+ k k [B]
k2 2 b
where rCO2 is the overall CO2 absorption rate, B is a base which
could be amine, H2O, or OH. kb and kb are the forward and
backward second order reaction-rate constant for base B,
respectively.
In the case of the deprotonation of the zwitterions being very
fast, such as in the CO2MEA reaction, k2/
k2[RNH+2 COO]kb[RNH3+]/kb[B] is usually considered
to be negligible, and hence, the rate of reaction can be reduced to
[CO2 ][RNH 2]
rCO2 = 1 k 2
+
k2 k 2 k b[B]
Moreover, a formation of the zwitterion has been shown to be
much slower than the reverse rate to MEA and CO2, and is
considered to be the rate determining step, which can be dened
as
k 2/(k 2 k b[B]) 1/k 2
Hence, the reaction rate in eq 7 can be simplied to the following
expression, where the reaction rate appears to be rst order with
respect to concentration of amine and CO2:
rCO2 = k 2[CO2 ][RNH 2]
Hikita et al.29 proposed the following correlation for the k2, which
depends on the temperature:
2152
k 2 = 10.99
T (11)
2.3. Physical and Thermodynamic Properties. The
physicochemical properties of the uids (i.e., solubility, density,
viscosity, surface tension, and diusivity) are necessary for
analyzing the CO2 absorption process because of their great
inuence on the mass transfer performance, especially on the
eective interface area and the liquid lm coecient.
The density and viscosity of MEA solution were taken from
the work of Weiland et al.30 who took CO2 loading into account,
and developed empirical equations to describe the density and
viscosity of the MEA solution as a function of temperature,
concentration, and CO2 loading. However, when the concen-
tration is higher than 40 wt % MEA, the viscosity correlation of
Weiland et al.30 becomes inapplicable, and therefore we need to
seek a more suitable correlation. Hsu and Li31 developed a
RedlichKister equation-based correlation for the estimation of
the viscosity, which can be used for MEA concentrations higher
than 40 wt %. The predicted results of viscosity showed good
agreement with experimental data, with an average deviation at
about 1.0%. The physical solubility and diusivity of CO2 can be
calculated via the N2O analogy because of the similarity of the
molecular weight, chemical conguration, volume, and electronic
structure between CO2 and N2O.3234 In addition, the surface
tension of the aqueous MEA solution was obtained from the
correlation developed by Vazquez et al.35
Article
3. MODELING AND OPTIMIZATION METHOD FOR
MASS TRANSFER WITH CHEMICAL REACTION
The design and scale-up of a packed column for various packings
require accurate assessments of mass transfer models such as the
volumetric mass ux, the mass transfer coecients of the gas and
liquid phases, and the eective interfacial area. Generally,
researchers assess the reliability of the model on the basis of
(7) the deviation of the predictions and experimental results.
3.1. Basic Theory of Mass Transfer. The mass ux per unit
volume of CO2 (NCO2av) transferring from the gas phase to a
liquid bulk at a steady state can be expressed as5
* )
NCO2a v = K Ga v P(yCO yCO (12)
2 2
where NCO2av is the mass ux per unit volume of CO2, KGav is the
gas-phase volumetric overall mass transfer coecient, P is the
total pressure, yCO2 and y*CO2 represent the mole fraction of CO2
in the gas phase and in equilibrium with the bulk concentration,
respectively.
(8) The term y*CO2 can be calculated by
PyCO
* =
yCO 2
2 HeCO2 (13)
where yCO2 is the CO2 mole fraction, and HeCO2 represent
Henrys law constant of CO2 in solution.
(9) The relationships among the overall volume mass transfer
coecient, the individual-phase coecients, eective interfacial
area, and enhancement factor can be given as follows:5
1 1 HeCO2
= +
(10) K Ga v k Ga v EkLoa v (14)
where av is the eective interfacial area, kG is the gas-phase mass
transfer coecient, koL is the physical liquid-phase mass transfer
coecient, and E is the enhancement factor.
Substituting eq 14 into eq 12 and rearranging yields:
a v EkLoP(HeCO2yCO yCO )
2 2
NCO2a v =
(1 + E HeCO2kLo/k Ga v )
(15)
Considering an element of column with height (dZ), the mass
balance can also be expressed as follows:
dYCO2
NCO2a v = G I
dZ (16)
where G1 and YCO2 represent molar ow rate of inert gas and
mole ratio of CO2 in the gas phase, respectively.
3.2. Numerical Model of Mass-Transfer Correlations.
Up to the present, extensive empirical or semiempirical
correlations have emerged for various random and structured
packings. These correlations are based on a huge number of
experimental data and theoretical assumptions and, therefore,
their application scope, precision, and stability sometimes vary
considerably. Among these correlations, the mass-transfer
correlations proposed by Onda et al.36 and Henriques de Brito
et al.37 are two widely used models for random and structured
packings, respectively.5 The Ondas correlations, which were
developed based on the experiment data of Raschig rings, Berl
saddles, Pall ring, Spheres packing, and Rode packing, have been
highly recommend by many publications such as Perrys
Handbook5 to apply to various random packings. These
4415 dx.doi.org/10.1021/ie403259g | Ind. Eng. Chem. Res. 2014, 53, 44134423
Industrial & Engineering Chemistry Research Article

correlations were present based on the assumption that the al.,38 which deviates by less than 3% from the most accurate
wetted surface on packing pieces is equal to the eective gas solution, was therefore adopted here:
liquid interface. The eective surface area (ae), the physical
liquid-side mass transfer coecient (koL), and the gas phase mass E = 1 + {1/[1/(E 1)1.35 + 1/(E1 1)1.35 ]}(1/1.35)
transfer coecient (kG) in packed columns are shown in eqs (23)
2224.
c 0.75 L L2a t
0.1 0.05 E = 1 + [(DamineCamine)/ABDCO2CCO2] (24)
ae
= 1 exp 1.45
at L a tL L 2 g
E1 = Ha /tanh( Ha ) (25)
0.1
L 2
Ha = (k 2DamineCamine)/(kLo)2 (26)
L La t
(17)
where E is the enhancement, E is the enhancement factor for
0.33
L 0.67
0.5 instantaneous reaction, E1 is the enhancement factor of a pseudo-
kLo = 0.0051 L L (a tdP)0.4 rst-order reaction, AB is the stoichiometry of reactants for
L g aeDL L DL absorption reaction, CCO2 is the CO2 concentration in liquid
(18) phase, Camine is the concentration of amine solution in the bulk
liquid, Damine and DCO2 are the diusivity of amine and CO2 in
D G 0.7 u 0.33 liquid, respectively, and Ha is the Hatta number.
k G = 5.23 L G (a td p)2.0
RT a t 3. 4. Articial Neural Networks Modeling. As is well-
G G G
D (19)
known, articial neural networks (ANNs) have the powerful
where ae and at are the eective and total surface area of packing, ability to recognize underlying linear and nonlinear relationships
respectively, c and L are the critical surface tension of packing among input and output data.39 The basic topology structure of
material and the surface tension of liquid, respectively, L and G an ANN is composed of a number of simple and highly
are the liquid and gas phases ow rate, L and G are the viscosity interconnected processing elements called neuron units which
of liquid phase and gas phase, respectively, L and G are the are organized within multilayers (i.e., one input layer, one output
liquid density and gas density, respectively, g is the gravitational layer, and at least one hidden layer). Each neuron unit is
constant, DL and DG are the diusion of the liquid and gas phase, completely interconnected with neuron units in neighboring
respectively, dp denotes nominal size of packing. layers by means of direct communication linked with associated
The correlations developed by Henriques de Brito et al.37 were weights. ANNs work by receiving limited representative samples
proposed for predicting ae, koL, and kG for the Sulzer structured data, learning complex relationships among these data in certain
packing Mellapak 125.Y, 250.Y, and 500.Y. under industrial-scale algorithms, adjusting the weights of the internal connections to
operating conditions. In their model, the eective mass transfer minimize errors between the network output and target output,
area of the packing can be considerably higher than the dened and responding to unseen input data to predict targeted output
geometric area of the packing owing to liquid ow instabilities, within the range covered by the training examples. This type of
leading to waves, lm detachment, and droplet formation procedure is highly amendable to predicting mass transfer
between the sheets. performance of CO2 absorption in an amine solution. The two
ANN approaches BPNN and RBFNN were considered for mass
ae uL 0.3 transfer performance prediction application.
= 0.465 L 3.4.1. Back-Propagation Neural Network (BPNN). BPNN, as
at a tL (20) one of the most classic ANNs,40 is based on the steepest gradient
descent method with attempt to minimize the error (normally
(DL k 2CA,L)0.5 presented in term of root-mean-square of percentage error,
kLo = RMSPE) between the input and output values. In a BPNN, a
Ha (21)
portion of input/output pattern pairs selected from a sample data
set are used to train the network, and then the network iteratively
DG G uGdh G
0.8 0.3

k G = 0.0338P
dh G cos 45 G DG
where uL and uG are the supercial velocity of liquid and gas
ows, respectively, CA,L is the concentration of solute A in the
bulk liquid, Ha is the Hatta number, P is the pressure, and dh is
the hydraulic diameter of packing.
3.3. Enhancement Factor. In comparison with pure
physical mass transfer, chemical reaction-accompanied mass
transfer would greatly enhance the absorption rate beyond pure
physical diusion because the reacting species is consumed
within liquid-lm very quickly thereby preserving a very great
driving force. The enhancement factor (E) refers to the increase
in mass transfer due to the chemical reaction relative to purely
physical absorption. The explicit equation presented by Wellek et
adjusts its connection weights and bias values according to the
(22) feedback errors, which are calculated between the network
output and actual output. After being well trained, the BPNN can
then be used to predict the unseen target parameters. Figure 1
shows the general architecture of a three-layer BPNN with
multiple input nodes and a single output node.
The training procedures of BPNN algorithm can be
summarized as follows:
(1) Collecting all required data, and selecting a portion of
input/output pattern pairs from the sample data set.
(2) Normalizing all the data (scaled data between 0 and 1) in
the program in order to decrease the sample distribution range.
This is one of the most suitable methods for data preprocessing,
especially when the values of these input/output variables dier
by more than 1 order of magnitude.
4416 dx.doi.org/10.1021/ie403259g | Ind. Eng. Chem. Res. 2014, 53, 44134423
Industrial & Engineering Chemistry Research
Figure 1. The general architecture of a three-layer BPNN with multiple
inputs and single output, where I1, I2, ..., In and Ok represent the input
vector and the output vector, respectively, x1, x2, ..., xn are the normalized
input vector, w1j, w2j, ..., wnj are weight factors associated with the inputs
to the node, and bj is the threshold connecting the hidden and output
layers.
I Imin
xi = i
Imax Imin (27)
th th
where xi is the i normalized input variable; Ii is the i original
input variable; Imax and Imin are the maximum and minimum
among all original input variables, respectively.
(3) Transferring the net input signal to the jth node in the
hidden layer by summing the weight and the bias, and calculating
the output of the jth node in the hidden layer. The logistic sigmoid
activation function (range between 0 and 1), which is the most
popular function in BPNN because of its powerful ability to
simulate the nonlinear relations, was used between the input-
hidden layers.
n In addition, the selections of step size, learning rate, momentum,
nj = wijxi + bj
i=1 (28)
1 with only one hidden layer and sucient neurons can
hj = fh (n j) =
1 + exp( n j) (29)
where subscripts i and j represent the input and hidden layer
nodes, respectively, x is the normalized input, wij is weight linked
the ith input node to the jth hidden layer node, and b is the bias
between the input and hidden layers, h is the vector of hidden-
layer neurons, f h(nj) is the logistic sigmoid activation function.
(4) Transferring the net hidden layer signal to the kth node in
the output layer by summing the weights and the biases, and
calculating the output of the kth node in the output layer using the
purelin transfer function.
nk = wkjxj + b k
j (30)
Ok = fk (nk ) = nk (31)
where subscript k represents the output layer, wkj is the weight
linked the jth hidden layer node to the kth output layer, and bk is
the threshold linked the hidden to output layers. Ok is the output
of output-layer neurons. f k (nk) is a linear activation function.
(5) Calculating the errors between the calculated and the
desired outputs:
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ek = (dk Ok )f k (32)
f k = 1 (33)
where ek is the vector of errors for each output neuron unit, dk is
the kth desired output value, f k is the derivative of the activation
function (i.e., purelin function) for output nodes.
Then, the hidden layer errors become:
n
ej = f h ( wkjek )
k=1 (34)
f h = hj(1 hj) (35)
where ej is the vector of errors for each hidden layer neuron unit,
f h is the derivative of the activation function (i.e., logistic
function) for hidden nodes.
(6) Adjusting the weights and biases in the output layer:
wkj(t + 1) = wkj(t ) + rek + (wkj(t ) wkj(t 1)) (36)
b k(t + 1) = b k(t ) + rek (37)
where r is the learning rate, is the momentum factor, and t is the
calculation period.
These calculation steps will be repeated constantly to train the
model until the output layer errors are acceptable for each
pattern and neuron. On the other hand, although overtraining
the BPNN model makes training data t well, it will reduce the
generalization ability of the model since the random noise from
new data (for testing) will be quite dierent from that of training
data. A common solution is to set a maximum number of
iterations to stop the training process early even if setting the
training goal is not achieved.
Although the BP algorithm is successful in training a feed
forward network, it is subjected to some drawbacks of slowly
learning convergent rate and easily converging to local minimum.
and the number of hidden neurons largely depend on trial-and-
error and experience. Hornik et al.41 argued that a BP network
approximate any nonlinear function to an arbitrary degree of
accuracy.
3.4.2. Radial Basis Function Neural Network (RBFNN).
RBFNN enjoys much praise in recent years due to its remarkable
properties of (i) the powerful abilities for generating multivariate
nonlinear mapping functions, (ii) structure determination by
self-adaptation, and (iii) the independence of output on initial
weight.39,42 RBFNN is a feed-forward network with three layers:
one input layer, one output layer, and only one hidden layer.
Figure 2 shows the structure of a basic RBFNN with multi-input
and single output.
The inputoutput mapping undergoes two steps: (i) the m-
dimensional input vector I1, I2, ..., Im collects the input
information and nonlinearly transforms from the input layer to
the hidden layer, and (ii) the hidden layer consisted of n hidden
nodes linearly transforms information from hidden layer to
output layer. The connections between the input and hidden
layers and the connection between the hidden layer and output
layer are called centers and weights, respectively.
K
Ok = w k k (I ) + b
k=1 (38)
dx.doi.org/10.1021/ie403259g | Ind. Eng. Chem. Res. 2014, 53, 44134423
Industrial & Engineering Chemistry Research
Figure 2. The general architecture of a three-layer RBFNN with
multiple inputs and single output, where I1, I2, ..., Im and Ok denote the
input and output of the network, k(I) is the radial basis function, w =
(w1, w2, ..., wK) is the connecting weights between the hidden neuron and
the output layer, and b is the bias value.
where I1, I2, ..., Im and Ok denote the input and output of the
network, m is the number of input variables, w = w1, w2, ..., wK) is
the connecting weights between the hidden neuron and the
output layer, n is the number of hidden neurons, k(I) is the
radial basis function, b is the bias value.
The activation function usually chosen for the hidden node is a
Gaussian function:
k(I ) = exp( || I k ||2 /k2) (39)
where k denotes the center vector of the kth hidden neuron, I
k is the Euclidean distance between I and k, and k is the
radius or width of the kth hidden neuron.
Like BPNN, the forecast by means of RBFNN rst determines
the structure of the RBF network and the inputoutput data set
based on the practical problems, so as to achieve the
corresponding mapping relationships. Within the Matlab
program, the training procedures of the RBF algorithm can be
summarized as follow:
Step 1: Design the inputoutput pattern, mainly including (i)
the selection of key parameters, (ii) the design of input and
output variables, and (iii) the preprocessing of sample data.
Step 2: Determine the center and width of the radial basis
function and the weights information between hidden layer and
output layer.
Step 3: Call the newrbe function to create the RBFNN, and call
the sim function to test the established network. If the output
Table 1. The Parameters of the Columns and the Operational Variables
Tontiwachwuthikul et al.43
diameter of the column (mm) 100
hight of packing (m) 6.15
packing Berl saddles
gas phase CO2 concentration (%) 11.519.2
inert gas load (kmol/m3h) 39.9653.28
liquid ow rate (m3/m2h) 9.513.5
solvent concentration (kmol/m3) 2.03.8
CO2 loading (mol CO2/mol amine) 00.237
feed temperature (K) 19.020.0
pressure (atm) 1 1
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Article
values greatly dier from the targeted values, one has to readjust
many times the sample data, the conguration parameters, or the
network topological structure, until the error between model
output and target value is acceptable.
Step 4: After being well trained, the RBFNN model can then
be used to predict the target parameters.
In RBFNN, it is very important to determine the number of
neuron in the hidden layer because it aects the complexity and
the approximating capability of the network. Too many neurons
in the hidden layer may lead to poor generalization or overtting,
while insucient neurons cannot learn the data adequately. In
addition, the position of the centers in the hidden layer also
aects the network performance signicantly, while the non-
linear transfer functions used by RBFNN have little inuence.
3.5. Data collection. The building of a predictive model
requires a series of representative data sets that should factually
and eectively reect the nonlinearities, complexities, and
intricacies of the targeted system behavior. In this paper, ve
databases of MEA-based mass transfer results were collected
from the work of Tontiwachwuthikul et al.,43 and deMon-
tigny.44,45 The detailed parameters of the packed columns and
the operational variables are presented in Table 1.
Tontiwachwuthikul et al.43 carried out a number of experi-
ments for the absorption of air-diluted CO2 into aqueous MEA
solution. The absorber column was packed with 12.7 mm
ceramic Berl saddles with a total packing height of 6.55 and 0.1 m
in diameter. DeMontigny44 reported the absorption data of CO2
absorption into ultrahighly concentrated MEA solution over the
range of 2.98 kmol/m3 to 9.02 kmol/m3 in a pilot plant
absorption column containing 16 mm Pall rings, IMTP#15
random packing, and 4A Gempack structured packing. DeMon-
tigny45 also conducted CO2 absorption by MEA in the
absorption column by using the Sulzer DX type packing. The
experiments were performed in a small scale pilot-plant
absorption column of 2.35 m packing height and 0.028 m in
diameter. All these experiments were conducted in a counter-
current mode in order to provide a larger mass transfer force for
the gas and liquid phases contacting with each other. Once the
steady-state conditions were reached, the CO2 concentrations in
the gas phase and solution temperatures were collected along the
column height for dierent gas/liquid ratios, inlet CO2, and
solution concentration.
4. RESULTS AND DISCUSSION
For the CO2 absorption with chemical reaction in a packed
column with a special packing, 14 factors could have potential
impact on the hydromechanics and mass transfer performance.
These factors are inert gas ow rate (GI, kmol/(m2h)), liquid
deMontigny44 deMontigny45
100 28
2.40 2.35
Pall ring, IMTP, 4A Gempack Sulzer DX
5.319.9 13.9214.54
31.7972.58 30.730.9
6.9423.96 5.412.8
2.989.02 1.03.0
0.1050.228 0.0300.195
22.528.3 17.621.7
1
dx.doi.org/10.1021/ie403259g | Ind. Eng. Chem. Res. 2014, 53, 44134423
Industrial & Engineering Chemistry Research
ow rate (L, m3/(m2h)), solution concentration (C, kmol/m3),
CO2 loading in solution (, mol/mol), CO2 mole fraction (yCO2),
temperature (T, K), reaction kinetics (k2, kmol/(m2hkPa)),
liquid and gas phase density (L and G, kg/m3), liquid and gas
viscosity (L and G, cp), diusivity of CO2 in liquid and gas
phases (DL and DG, m2/h), and liquid surface tension (L, mN/
m). In the above 14 parameters, only 6 parameters (G, L, C, ,
yCO2 and T) are independent, and the remaining eight can be
obtained by a combination of the other parameters.
By means of BPNN and RBFNN models, this paper focuses on
the prediction of MEA-based CO2 absorption in packed columns
containing Berl saddles, Pall rings, IMTP#15 random packing,
and 4A Gempack, Sulzer DX structured packing, respectively.
The predicted results were validated with experimental results as
well as compared with numerical correlations from available
literature, so as to verify the eectiveness and accuracy of the
BPNN and RBFNN models. The simulated data in this work
were derived from original experimental results; that is, multiple
sample points in each experimental run, along with the value for
the packed height in which , yCO2, and T varied greatly while L,
GI, and C were assumed to be constant. Note that those data
containing extremely low and yCO2 were left out of the model
prediction to avoid as far as possible misuse of experimental data
with high relative error due to almost inevitably operating and
systematic errors. The BPNN and RBFNN were developed
within the Matlab R2010a program with the neural network
toolbox.
The mass ux per unit volume per unit interfacial volume
(NCO2av, kmol/(m3h)) is convenient and eective in assessing
the mass transfer performance of any solvent and packing in a
packed column, and is also a key parameter for designing the
packed columns. The design methodology and steps can be
found in the work of Liang et al.9 who gave a detailed review of
the design and modeling for postcombustion CO2 capture
systems using reactive solvents. So, the prophase of this work is
to predict the NCO2av of MEACO2 absorption. The predicting
results were evaluated by average absolute deviation (AAD),
root-mean-square of percentage error (RMSPE), and the
correlation coecient (R). These evaluation parameters display
how closely the model prediction matched the experimental
results.
Figure 3 shows a parity plot of the experimental values of
NCO2av compared with those predicted values obtained from
Figure 3. Comparisons between predicted and experimental NCO2av for
CO2 into MEA in column containing Berl saddles.
4419
Article
BPNN and RBFNN as well as those predicted values obtained
from the correlation proposed by Onda et al.36 for the MEA
CO2 absorption in a column packed with Berl Saddles. In this
simulation, the AAD, RMSPE, and R for BPNN and RBFNN
were found to be 1.8% and 0.7%; 2.7% and 1.7%; 0.996 and
0.999, respectively, which are favorably acceptable for mass
transfer study. By contrast, the AAD, RMSPE, and R for the
correlations of Onda were 25.9%, 32.3%, and 0.878, respectively.
Therefore, these two ANN models were found to greatly
outperform the correlations of Onda et al.36 especially in low
NCO2av value conditions, in which the relative error for BPNN
and RBFNN were much smaller than that of the Ondas
correlations. In addition, the RBFNN performed slightly better
than the BPNN, probably due to two reasons: (i) the drawback of
BPNN easily converges to a local minimum of the error surface
and thus the global minimum is not found; and (ii) to achieve the
predicted goal under the same accuracy requirement, RBFNN
generally possesses more neurons in the hidden layer than
BPNN, thereby increasing the freedom of the network, which
helps to reect the complexity of the system. Similar results were
observed in the cases of the Pall ring, IMTP, 4A Gempack, and
DX packing in that the predicted results obtained from the
present work were found to (i) t favorably with the
experimental results and (ii) be better than those predicted
from the correlations proposed by Onda et al.36 as can be seen in
Figure 4ad. Additionally, the RBFNN was observed to perform
slightly better than BPNN. The evaluation parameters are
presented in Table 2.
According to the parity charts as presented in Figures 3 and 4,
it can be found that the BPNN and RBFNN have the capacity to
predict NCO2av with adequate accuracies for several packings
(Berl saddles, Pall ring, IMTP, 4A Gempack, and DX). However,
it should be acknowledged that the comparisons presented in
Figures 3 and 4 are unfair. This is because the correlations
proposed by Onda et al. and Henriques de Brito et al. were
developed on the basis of the data of multiple packings, while the
ANN models performing in this work were well trained for each
type of packing. To further validate the outstanding performance
of BPNN and RBFNN, we attempt to develop individually two
models for random packings (by combining all data of three
random packing) and structured packings (by combining all data
of two structured packing) by using BPNNs and RBFNNs. As is
well-known, the total packing area at is an important parameter in
mass transfer prediction because it will aect the hydromechanics
and mass transfer performance greatly. In the modeling of the
CO2 absorption into aqueous MEA in packed columns for
dierent packings, besides the six key parameters mentions above
(i.e., G, L, C, , yCO2 and T), at should be considered as another
input value for the model designing since it varies from packing
to packing. Figure 5 shows the comparisons of predicted NCO2av
values from BPNN and RBFNN against experimental values for
random and structured packings.
As can be seen in Figure 5, the predicted results from BPNN
and RBFNN are found to be very close to the experimental values
with AAD of 2.9% and 1.7%, respectively for random packings;
and 4.8% and 3.6%, respectively for structured packings.
Needless to say, the approaches of the ANNs are well suited
for application in the estimation of mass ux. In the present work,
the AAD values for structured packings were found to be higher
than that of random packings. This could be because of the less
experimental data (22 runs: 14 runs for 4A Gempack, 8 runs for
DX packing) for structured packings to be used for building a
dx.doi.org/10.1021/ie403259g | Ind. Eng. Chem. Res. 2014, 53, 44134423
Industrial & Engineering Chemistry Research Article

Figure 4. Comparisons between predicted and experimental NCO2av for CO2 into MEA in column containing (A) Pall ring, (B) IMTP, (C) 4A
Gempack, and (D) DX packing.

Table 2. Statistical Analysis of Correlations (corr) on the Mass Flux

number of data sets AAD (%) RMSPE (%) R
data source packing total training testing corr BPNN RBFNN corr BPNN RBFNN corr BPNN RBFNN
Tontiwachwuthikul Berl saddles 160 120 (75%) 40 (25%) 25.9 1.8 0.7 32.3 2.7 1.7 0.878 0.996 0.999
et al.43
deMontigny44 Pall ring 196 147 (75%) 49 (25%) 18.2 2.4 0.1 25.7 4.5 0.1 0.966 0.999 1.000
IMTP 764 573 (75%) 191 (25%) 24.1 2.6 0.2 29.5 4.0 0.6 0.916 0.998 1.000
4A 208 156 (75%) 52 (25%) 22.1 5.3 3.4 26.7 10.8 4.2 0.892 0.989 0.998
Gempack
deMontigny45 DX 68 51 (75%) 17 (25%) 25.4 6.4 4.9 37.1 8.5 7.3 0.854 0.981 0.988

comprehensive neural network to nd the relationship among values, while dyCO2/dZ and dT/dZ are considered as
the key parameters, while there are 52 runs (10 runs for Berl output values.
saddles, 7 runs for Pall ring, and 35 runs for IMTP) for random
packings that can be used. (ii) Assume a CO2 mole fraction in the outlet as yout
CO2.

In most cases, the CO2 mole fraction and temperature proles
along the height of the column can reect the prediction results
more directly and eectively. To simulate the CO2 concentration
and temperature proles, only inlet gas/liquid ow conditions
are generally known, not the outlet conditions. Thus, the
problem of two-point boundary value would then occur. To
obtain an output, the shooting method is recommended.16,43,46
In this work, the algorithm of the formulated ANNs model to
(iii) Estimate the rst set of y1CO2 and T1 at a certain height of Z1,
which should be very close to the column top. In this case,
the distance Z1 between Z1 and the column top (Ztop)
can be considered as dierential height dZ.
(iv) Calculate corresponding CO2 loading a1 at a column
height of Z1 based on mass balance.
(v) Put the values of the (y1CO2 + yout 1
CO2)/2, (a + ain)/2, (T +
1

calculate the CO2 concentration and temperature proles was Tin)/2; and the other four factors into the established
done as follows: model, then obtain predicted values of (y1CO2/Z1)pre
(i) Build an ANN model based on the experimental data in and (T1/Z1)pre, where y1CO2 = y1CO2 yout CO2 and T =
1

which at, G, L, C, , yCO2, and T are considered as input T1 Tin

4420 dx.doi.org/10.1021/ie403259g | Ind. Eng. Chem. Res. 2014, 53, 44134423
Industrial & Engineering Chemistry Research Article

Figure 5. Comparisons between predicted and experimental NCO2av for

CO2 into MEA in a column containing (A) random packings, (B) Figure 6. Concentration (A) and temperature (B) proles along the
structured packings. height of the column for CO2 absorption into MEA in a column packed
with IMTP random packing (dots are experimental data obtained from
(vi) Compare the values of the predicted (y1CO2)pre and (T1)pre deMontigny44 (run B-023), lines are the predicted results obtained in
the present work).
with those of the estimated (y1CO2)est and (T1)est, if the
dierences for both values are acceptable, then proceed;
otherwise, go back to Step (ii).
(vii) Iteratively calculate until (ynCO2)pre yinCO2.
(viii) End the algorithm.
Figures 6 and 7 show comparisons of the CO2 mole fraction
and temperature proles between the predicted results obtained
from BPNN and RBFNN and the experimental results (runs B-
023 and C-003) obtained from the work of deMontigny.44 The
AAD values of the CO2 mole fraction and temperature proles
between the simulation results from BPNN and RBFNN; and
experimental results for both random and structured packings
were found to be in the acceptable range of less than 10% as
shown in Figures 6 and 7. This observation clearly shows that the
proposed two ANNs models can be eectively used for
predicting CO2 concentration and temperature proles along
the height of the column for CO2 absorption, the column packed
with randomly packing (Berl saddles, Pall rings, and IMTP) and
structured packing (4A Gempack and DX packing).

5. CONCLUSIONS
In this work, we employed two articial neural networks, BPNN
and RBFNN, to the simulation of the CO2 absorption into
aqueous MEA in a packed column. The predicted results of mass
ux obtained from this work via BPNN and RBFNN modeling
were compared with the numerical correlations reported in the
literature. It was clearly observed that the ANN modeling Figure 7. Concentration (A) and temperature (B) proles along the
(BPNN and RBFNN) provided better predicted results. It was height of the column for CO2 absorption into MEA in a column packed
also found that the RBFNN modeling performed slightly better with 4A Gempack structured packing (dots are experimental data
than BPNN modeling. In addition, the CO2 concentration and obtained from deMontigny44 (run C-003), lines are the predicted results
temperature proles along the height of the column were obtained in the present work).

4421 dx.doi.org/10.1021/ie403259g | Ind. Eng. Chem. Res. 2014, 53, 44134423

Industrial & Engineering Chemistry Research
successfully predicted using ANN with a satisfactory AAD of less
than 10%.
AUTHOR INFORMATION
Corresponding Author
*Tel.: +86-13618481627. Fax: +86-731-88573033. E-mail:
zwliang@hnu.edu.cn.
Notes
The authors declare no competing nancial interest.
ACKNOWLEDGMENTS
The nancial supports from the National Natural Science
Foundation of China (No. 21276068, No. U1362112 and No.
21376067); National Key Technology R&D Program (No.
2012BAC26B01, No.2014BAC18B04); Innovative Research
Team Development Plan-Ministry of Education of China (No.
IRT1238); Specialized Research Fund for the Doctoral Program
of Higher Education (No. 20130161110025); Innovative
Research Program for Graduate Student of Hunan Province,
China (No. CX2013B158); and Chinas State Project 985 in
Hunan UniversityNovel Technology Research & Develop-
ment for CO2 Capture are gratefully acknowledged.
NOMENCLATURE
= liquid CO2 loading, mol CO2/mol amine
av = eective interfacial area, m2/m3
at = total packing surface area, m2/m3
b = bias value
BPNN = back-propagation neural network
C = solution concentration, kmol/m3
CA,i = concentration of component A at the interface, kmol/m3
CA,L = concentration of component A in the bulk liquid, kmol/
m3
dh = hydraulic diameter, m
dk = desired output value for BPNN
dp = nominal size of packing, m
Di = diusivity of phase i, m2/h
ek = vector of errors for BPNN
E = enhancement factor
E1 = enhancement factor for a pseudo-rst-order reaction
Ei = enhancement factor for instantaneous reactions
GI = inert gas ow rate, kmol/(m2h)
hi = the ith input variable for BPNN
Ha = Hatta number
He = Henrys law constant, m3kPa/kmol
Ii = the ith input variable
kG = gas side mass transfer coecient, kmol/(m2hkPa)
KGav = gas-phase volumetric overall mass transfer coecient,
kmol/(m3hkPa)
koL = physical liquid-phase mass transfer coecient, kmol/(m2
hkPa)
ki = second order forward rate coecient for reaction i, m3/
(kmolh)
ki = second order reverse rate coecient for reaction i, m3/
(kmolh)
L = liquid ow rate, m3/(m2h)
NCO2av = CO2 absorption rate per unit area, kmol/(m3h)
Ok = output vector for BPNN
P = total system pressure, kPa
PCO2 = partial pressure of CO2, kPa
r = learning rate
RBFNN = radial basis function network
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t = calculation period, s
T = temperature, K
wij = weights connecting the ith input node to the jth hidden
layer node for BPNN
wkj = weights connecting the jth hidden node to the kth output
layer node for BPNN
wk = connecting weights for RBFNN
xi = the ith normalized input variable for BPNN
yA* = mole fraction of solute A in equilibrium with CA,L
yA,G = mole fraction of solute A in the bulk gas-phase
yA,i = mole fraction of solute A at the interface
YA = mole ratio of component A in gas bulk
Z = height, m
Greek Symbols
k() = radial basis function
f h() = logistic sigmoid activation function from input layer to
hidden layer for BPNN
f h = local slope of the node activation function for hidden
nodes for BPNN
f k() = purelin transfer function from input layer to hidden
layer for BPNN
f k = local slope of the node activation function for output
nodes for BPNN
i = viscosity of phase i, cp
k = center vector of the kth hidden neuron for RBFNN
i = density of phase i, kg/m3
= momentum factor
c = critical surface tension of the packing material, mN/m
L = surface tension of liquid phase, mN/m
k = radius or width of the kth hidden neuron for RBFNN
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