2016 3rd International Conference on Information and Communication Technology for Education (ICTE 2016)

ISBN: 978-1-60595-372-4

The Application of Excel Software in Chemical Thermodynamics

Calculation
Lihai Zhai, Baiwang Sun
School of Chemistry and Chemical Engineering, Southeast University, Nanjing, 211189, China
Lihong Guo
Lunan Pharmaceutical Co. LTD, Linyi, 276000, Shandong, China
Min Liu
School of Chemistry and Chemical Engineering, Liaocheng University, Liaocheng, 252059, China

ABSTRACT: This paper expounds the basic knowledge of Excel and wherein the solving tools were , and
their practical application for chemical thermodynamics calculation have been introduced. The Excel tools
such as fill handle, citation of relative address, repeated operation and goal seek have been used to solve
problems in chemical engineering calculation. The specific operation steps were illustrated in examples. The
method is simple and fast, greatly improving the calculation efficiency, can be effectively applied in the
related thermodynamic calculation.

Chemical industry as an important branch of a considerable amount of data is given in advance. It

chemical engineering thermodynamics, with
material and energy balance and transfer as the
research object, is the basic knowledge for chemical
engineers. At the same time, it also provides
important basic model data, calculation method and
concept for other chemical engineering disciplines.
Microsoft's Excel software, is widely considered
to be functional, new technology, convenient to use
the spreadsheet excellent management software, is a
kind of data processing and analysis system. It can
be used to calculation and analysis of various types
of data, you can also generate links to the original
data of various types of charts. Their charts and
numerical processing capabilities are powerful. It
performs complex calculation such as polynomial
fitting, nonlinear single variable, multi-variable
planning solution without line programming. Due to
the coherent display mode, the software is widely
used in many fields such as statistics, finance and
audit. Because of its rich library functions and the
powerful calculation function, using the Excel in
chemical calculation, has the advantages of
convenient, quick and high accuracy [1-4, 7].
1 BASIC FUNCTIONS OF EXCEL SOFTWARE
[5]
1.1 EXCEL Cells
In the EXCEL, cell or cell area is assigned a name,
and applied in the formula. In chemical calculation,
is quite convenient for performing operations to
replace references with name address, and can
further ensure the correctness of the references. For
example, using the formula yd = qxw/(q-1)-(q-l)/xf to
calculate vapor composition. Two cells have been
named q (liquid fraction) with the xf (feed
composition), select a cell, click "insert", "name",
"definition" of the definition of input name, in the
formula can directly input q and xf, if want to change
its value formula is constant, only need to change
the name.
1.2 Reference of relative address [5]
Cell is a basic unit in Excel work table, in order to
convenient to use, each cell has a reference address.
Due to the reference cell address are named after a
column label and line number, it is more easy to
recognize in the process of calculation.. The
meaning of relative reference refers to the cell
reference with the formula in cell change with the
change of position. For example, formula "= A1 *
B2 + A2"in the cell "D1", we drag the symbol "+" at
cell bottom right, make it move to the cell, "E1",
"F1" and "D2", the corresponding formula will
become "= B1 * C1 + D1", "= C1 * D1 + E1" and "=
A2 * B2 + C2.
1.3 Repeated operation and goal seek [6, 7]
Repeated operation and goal seek are two important
built-in functions in Excel. Goal seek is mainly used
for solving the problem of a circular reference by
changing the cell's value, until to the cell's formula
returns the expected results. Calculation accuracy
and the number of iterations are adjustable, suitable
for calculating the input values according to the
known results. In the "goal seek" dialog box, enter
the name of the target cell, variable cell and target
values, the results can be obtained. This operation
does not need to write programs, and through its
results, the user can immediately deal with data on
the table. The two functions which is widely applied
in chemical engineering calculation, greatly improve
the work efficiency.
1.4 Excel fill handle function [3]
Fill the handle function is actually a copy operation.
A modified formula for filling operation, EXCEL
software will automatically adjust the formula of the
relative reference unit. So in chemical calculation,
such as complex calculations which need diagram
and plate-by-plate calculation, can use the fill handle
function easily solved.
These built-in functions of Excel software,
provide a convenient solution for a lot of problems
of chemical calculation. In the bubble point
temperature calculation, distillation calculation and
multi-stage extraction parameters such as the
theoretical plate number, the solute concentration
calculation, have a wide range of applications. The
following will take concrete implementation
examples to illustrate the application of these
functions in chemical thermodynamics.
2 EXAMPLES OF EXCEL APPLICATION
2.1 Compression factor calculation of propylene
R-K equation is used to calculate compression factor
Z of propylene at the temperature of 398.2 K, under
the pressure of 10 Mp. The physical property datas
have been found according to the manual as follows:
the Tc = 365K, Pc = 4.620 MPa. The following
results are obtained by the formula to calculate: a =
1.629 x 107 MPa, cm6 K0.5 / mol2, b = 56.94 cm3 /
mol, Bp = Bp/RT = 0.172, a/b = a/bRT*1.5 = 4.331.
Two kinds of methods to calculate the
compression factor Z and compare the results.
Method A, repeated calculation: using the formula Z
= 1 / (1 -) h - 1 + 4.331 h/h, h = 0.172 / Z, two cells
was named Z and h in sequence, in the next, two
formulas above were inputted to two cells in turn.
Using repeated calculation function, it is concluded
that the results are as follows: Z = 0.429, h = 0.4007.
Method B, goal seek calculation: R - K equation, P =
RT/(V - b) - a/T0.5 V (V + b) turned to the
following formula: 10 = 8.314 x 398.2 / (56.94 V -
56.94 -x 107/398.20.5 V (V + 56.94). The cell
defined as V, and gives its initial value. This
operation can prevent the mistake of the
denominator is zero. Using of goal seek function, V
value is 142.22. Using the formula z = pV/RT =
0.4296. The above two methods both can be quickly
and accurately calculate the results.
2.2 Flashing calculation-vapor/ liquid phase
composition
Hydrocarbon mixtures which feed velocity is 1000
kmol/h, the molar content of each component is
respectively: propane (1) 30%, n-butane (2) 10%, is
pentane (3) 15%, n-hexane (4) 45%.Question: At 50
℃, under pressure of 200 KPa, vapor- liquid phase
composition.
According to the ideal solution to solve,
according to the flash temperature and pressure, K
value has been found from the P - T - K column
chart. First of all, to solve the gas phase fraction (Φ),
selected cell respectively defined as k1, k2, k3, k4
and z1, z2, z3, z4, then input the corresponding
numerical values checked above. Another cell
was defined as Φ, input formula:
∕
4
f ( ∅ ) = ∑ ( ki − 1) Zi 1 + ∅ ( ki − 10 )  = 0
k =1
According to single variable solution tool,
calculated results Φ = 0.5113.Secondly, to solve the
vapor/ liquid composition:
xi = zi/(1 + Φ (ki - 1)], yi = kizi/(1 + Φ (ki - 1)].
The EXCEL calculation-spreadsheet are shown
in table 1. Respectively in the x1, y1 place to input
the above two formulas, and at the same time the
selected x1, y1 cell, using the method of drag mobile
we can obtain the following results:
Table 1. Calculation of vapor/liquid composition.
K1 K2 K3 K4 Z1 Z2 Z3 Z4
=7.0 =2.4 =0.8 =0.3 =0.3 =0.1 =0.15 =0.45
Φ=0.5113
0.6
x 0.0739 0.0583 0.1670
698
0.2
y 0.5173 0.1400 0.1336
099
2.3 Theoretical stage and solute concentration
calculation in Multi-stage extraction
Problem: The aqueous solution in which acetone
quality percentage is 20%, flow F = 800 kg/h,
according to the cross-flow extraction processes. 1,
1, 2 - trichloroethane have been used to extract the
acetone in solution, each stage trichloroethane flow
of S1 = 320 kg/h. Requirements: The acetone
content is below 5% in residual phase. Calculate
the theoretical stage and the concentration of acetone
in each level extraction/residual phase. Operating
temperature is 25 ℃, the temperature balance Y =
1.62 X.
The mass fraction of the acetone conversion for
mass ratio:
 xF 20 Scientific Research Foundation of Graduate School
XF = = 100 - 20 = 0.25 of Southeast University (YBPY1409) and
100 - xF
xk 5 Fundamental Research Funds for the Central
Xk= = 100 - 5 = 0.0526 Universities (CXZZ12_0119). Corresponding
100 - xk
Author E-mail: zlh8181@163.com
According to the phase balance and material
balance we get the following formula:
X N = XF∕( b + 1) 1
N
(1)
REFERENCES

[1] Chen Xiu; Lai Yongbin. Application of Excel in chemical

= mX ∕( b + 1)
N engineering data and model parameters fitting function.
YN F 1
b1 is extraction factor, b1 = mS1 / B (3). B is
solvent flow in the raw material fluid, B = F × (1 -
xF).In EXCEL to establish the calculation table as
table 2, respectively defined these cells as XF, B, m,
S1 and input data, the selected cell is defined as b1,
input the above formula (3). Extraction factor is
calculated. Calculation formula (1) and (2)
(2) Journal of Anhui University of Science and Technology
(Natural Science). 2004. 24(2) : 49~51.
[2] Zhen Lihui; Wu Gaoming. The Application of Excel in
Chemical Engineering Technology Calculation. Chemical
Engineer. 2001.85(4):24~25.
[3] Liu Min. Application of filling handle of Excel in chemical
engineering calculation. Computers and Applied Chemistry.
2003.20(4): 486~488.
[4] Zhang Xuehui; Zhang Guiyue. The application of iterative
algorithm in Excel. Computer Era. 2005.1:47~48.

≦
respectively input to the cell X1 and X2. Using the [5] Liu Min; Qiu Cuiqing; Zhai Lihai; Guo Lihong. The
fill handle tool automatic calculation to the X3 Application of Excel in Chemical Engineering Calculation.
Journal of Liaocheng University (Natural Science Edition).
0.0526.Results showed that need three theoretical 2004.17(2): 46~48.
stages, solute concentration in each level of the [6] Hu Liang; Tang Guangyang; Shi Yuejian. Iteration
extraction phase and residual phase as shown in Function of Excel and the Use in Chemistry and Chemical
table 2. Engineering. Journal of Yunnan University for Nationalities
(Natural Sciences Edition. 2002.11(1):558~560.
[7] Hu Liang; Luo Kangbi; Li Huping. The Solving Equation
Table 2. The results of extraction stages and solute Function of Excel and the Use in Chemistry and Chemical
concentration in each phase. Engineering. Journal of Kunming University of Science and
XF = B= m S1 = b1 = Technology (Natural Science Edition). 2002.27(4):
0.25 640 kg/h =1.62 320 kg 0.81 104~106.

N 1 2 3
X 0.1381 0.0763 0.0422
Y 0.2238 0.1236 0.0683

3 CONCLUSION

As an excellent office software Microsoft Excel has

been widely used in the economy, business and
management, and other fields. This software has
played a very important role in these fields. In the
field of chemical industry, use of EXCEL's built-in
functions, make the complex distillation calculation
into a simple iteration, data fitting, repeated
calculation, and so on. This application avoids the
complex operation process, and don't have to edit a
new program, greatly improving the work
efficiency. Research of EXCEL software application
in the field of chemical calculation, establish new
more practical math models, and apply it to the
actual production, will be a very meaningful work.

4 ACKNOWLEDGMENT

This work has been supported by Natural Science

Foundation of China (21371031, 21241009),