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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

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 is quite convenient for performing operations to
material and energy balance and transfer as the replace references with name address, and can
research object, is the basic knowledge for chemical further ensure the correctness of the references. For
engineers. At the same time, it also provides example, using the formula yd = qxw/(q-1)-(q-l)/xf to
important basic model data, calculation method and calculate vapor composition. Two cells have been
concept for other chemical engineering disciplines. named q (liquid fraction) with the xf (feed
Microsoft's Excel software, is widely considered composition), select a cell, click "insert", "name",
to be functional, new technology, convenient to use "definition" of the definition of input name, in the
the spreadsheet excellent management software, is a formula can directly input q and xf, if want to change
kind of data processing and analysis system. It can its value formula is constant, only need to change
be used to calculation and analysis of various types the name.
of data, you can also generate links to the original
1.2 Reference of relative address [5]
data of various types of charts. Their charts and
numerical processing capabilities are powerful. It Cell is a basic unit in Excel work table, in order to
performs complex calculation such as polynomial convenient to use, each cell has a reference address.
fitting, nonlinear single variable, multi-variable Due to the reference cell address are named after a
planning solution without line programming. Due to column label and line number, it is more easy to
the coherent display mode, the software is widely recognize in the process of calculation.. The
used in many fields such as statistics, finance and meaning of relative reference refers to the cell
audit. Because of its rich library functions and the reference with the formula in cell change with the
powerful calculation function, using the Excel in change of position. For example, formula "= A1 *
chemical calculation, has the advantages of B2 + A2"in the cell "D1", we drag the symbol "+" at
convenient, quick and high accuracy [1-4, 7]. 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 "=
1.3 Repeated operation and goal seek [6, 7]
1.1 EXCEL Cells Repeated operation and goal seek are two important
In the EXCEL, cell or cell area is assigned a name, built-in functions in Excel. Goal seek is mainly used
and applied in the formula. In chemical calculation, for solving the problem of a circular reference by
changing the cell's value, until to the cell's formula denominator is zero. Using of goal seek function, V
returns the expected results. Calculation accuracy value is 142.22. Using the formula z = pV/RT =
and the number of iterations are adjustable, suitable 0.4296. The above two methods both can be quickly
for calculating the input values according to the and accurately calculate the results.
known results. In the "goal seek" dialog box, enter
the name of the target cell, variable cell and target 2.2 Flashing calculation-vapor/ liquid phase
values, the results can be obtained. This operation composition
does not need to write programs, and through its Hydrocarbon mixtures which feed velocity is 1000
results, the user can immediately deal with data on kmol/h, the molar content of each component is
the table. The two functions which is widely applied respectively: propane (1) 30%, n-butane (2) 10%, is
in chemical engineering calculation, greatly improve pentane (3) 15%, n-hexane (4) 45%.Question: At 50
the work efficiency. ℃, under pressure of 200 KPa, vapor- liquid phase
1.4 Excel fill handle function [3]
According to the ideal solution to solve,
Fill the handle function is actually a copy operation. according to the flash temperature and pressure, K
A modified formula for filling operation, EXCEL value has been found from the P - T - K column
software will automatically adjust the formula of the chart. First of all, to solve the gas phase fraction (Φ),
relative reference unit. So in chemical calculation, selected cell respectively defined as k1, k2, k3, k4
such as complex calculations which need diagram and z1, z2, z3, z4, then input the corresponding
and plate-by-plate calculation, can use the fill handle numerical values checked above. Another cell
function easily solved. was defined as Φ, input formula:
These built-in functions of Excel software,


provide a convenient solution for a lot of problems f ( ∅ ) = ∑ ( ki − 1) Zi 1 + ∅ ( ki − 10 )  = 0

k =1
of chemical calculation. In the bubble point
temperature calculation, distillation calculation and According to single variable solution tool,
multi-stage extraction parameters such as the calculated results Φ = 0.5113.Secondly, to solve the
theoretical plate number, the solute concentration vapor/ liquid composition:
calculation, have a wide range of applications. The xi = zi/(1 + Φ (ki - 1)], yi = kizi/(1 + Φ (ki - 1)].
following will take concrete implementation
examples to illustrate the application of these The EXCEL calculation-spreadsheet are shown
functions in chemical thermodynamics. 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
2 EXAMPLES OF EXCEL APPLICATION we can obtain the following results:
Table 1. Calculation of vapor/liquid composition.
K1 K2 K3 K4 Z1 Z2 Z3 Z4
2.1 Compression factor calculation of propylene =7.0 =2.4 =0.8 =0.3 =0.3 =0.1 =0.15 =0.45
R-K equation is used to calculate compression factor Φ=0.5113
Z of propylene at the temperature of 398.2 K, under 0.6
x 0.0739 0.0583 0.1670
the pressure of 10 Mp. The physical property datas 698
have been found according to the manual as follows: 0.2
the Tc = 365K, Pc = 4.620 MPa. The following y 0.5173 0.1400 0.1336
results are obtained by the formula to calculate: a =
1.629 x 107 MPa, cm6 K0.5 / mol2, b = 56.94 cm3 / 2.3 Theoretical stage and solute concentration
mol, Bp = Bp/RT = 0.172, a/b = a/bRT*1.5 = 4.331. calculation in Multi-stage extraction
Two kinds of methods to calculate the
compression factor Z and compare the results. Problem: The aqueous solution in which acetone
Method A, repeated calculation: using the formula Z quality percentage is 20%, flow F = 800 kg/h,
= 1 / (1 -) h - 1 + 4.331 h/h, h = 0.172 / Z, two cells according to the cross-flow extraction processes. 1,
was named Z and h in sequence, in the next, two 1, 2 - trichloroethane have been used to extract the
formulas above were inputted to two cells in turn. acetone in solution, each stage trichloroethane flow
Using repeated calculation function, it is concluded of S1 = 320 kg/h. Requirements: The acetone
that the results are as follows: Z = 0.429, h = 0.4007. content is below 5% in residual phase. Calculate
Method B, goal seek calculation: R - K equation, P = the theoretical stage and the concentration of acetone
RT/(V - b) - a/T0.5 V (V + b) turned to the in each level extraction/residual phase. Operating
following formula: 10 = 8.314 x 398.2 / (56.94 V - temperature is 25 ℃, the temperature balance Y =
56.94 -x 107/398.20.5 V (V + 56.94). The cell 1.62 X.
defined as V, and gives its initial value. This The mass fraction of the acetone conversion for
operation can prevent the mistake of the 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:
According to the phase balance and material
balance we get the following formula:
X N = XF∕( b + 1) 1

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= mX ∕( b + 1)
N engineering data and model parameters fitting function.
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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


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.


This work has been supported by Natural Science

Foundation of China (21371031, 21241009),