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ISBN: 978-1-60595-372-4

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 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 BASIC FUNCTIONS OF EXCEL SOFTWARE A2 * B2 + C2.

1.3 Repeated operation and goal seek [6, 7]

[5]

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

composition.

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,

∕

4

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

099

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: 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

= mX ∕( b + 1)

N engineering data and model parameters fitting function.

YN F 1 (2) Journal of Anhui University of Science and Technology

(Natural Science). 2004. 24(2) : 49~51.

b1 is extraction factor, b1 = mS1 / B (3). B is [2] Zhen Lihui; Wu Gaoming. The Application of Excel in

solvent flow in the raw material fluid, B = F × (1 - Chemical Engineering Technology Calculation. Chemical

xF).In EXCEL to establish the calculation table as Engineer. 2001.85(4):24~25.

[3] Liu Min. Application of filling handle of Excel in chemical

table 2, respectively defined these cells as XF, B, m, engineering calculation. Computers and Applied Chemistry.

S1 and input data, the selected cell is defined as b1, 2003.20(4): 486~488.

input the above formula (3). Extraction factor is [4] Zhang Xuehui; Zhang Guiyue. The application of iterative

calculated. Calculation formula (1) and (2) 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

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

Foundation of China (21371031, 21241009),

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