CHE 321 THE PROJECT

Due: Jan 8, 2015

You will write a computer code to do the following computations for each of the system,

a. Bubble Pressure

b. Dew Pressure

c. Bubble Temperature

d. Dew Temperature

e. Flash Calculations (Temperature and Pressure)

based on the following calculation methods:

f. Raoults Law (Section 10.1)

g. Modified Raoults Law (Section 10.5) with Wilson Equation (Section 12.2)

h. - formulation (Section 14.1)

You have three sets of solutions, namely

System 1: acetone (1)/methanol (2)/water (3)

System 2: methyl acetate (1)/benzene (2)/water (3), and

System 3: acetone (1)/methanol (2)/benzene (3).

In your report, show and discuss the results obtained for the conditions specified below. Make

sure that your discussion contains comparison of different calculation methods, effects of

temperature and pressure, and change in composition. Discuss the results obtained for all

three different systems.

Table 1. Conditions at different temperature/pressure and composition.

Temperature/Pressure

Effect Composition Effect

Bubble

Pressure

T=70 oC

x1=0.3, x2=0.4 T=70 oC

x1=0.3, x2=0.4

T=80 oC x1=0.4, x2=0.4

T=90 oC x1=0.5, x2=0.4

Dew Pressure

T=70 oC

y1=0.3, y2=0.4 T=70 oC

y1=0.3, y2=0.4

T=80 oC y1=0.4, y2=0.4

T=90 oC y1=0.5, y2=0.4

Bubble

Temperature

P=150 kPa

x1=0.3, x2=0.4 P=150 kPa

x1=0.3, x2=0.4

P=300 kPa x1=0.4, x2=0.4

P=450 kPa x1=0.5, x2=0.4

Dew

Temperature

P=150 kPa

y1=0.3, y2=0.4 P=150 kPa

y1=0.3, y2=0.4

P=300 kPa y1=0.4, y2=0.4

P=450 kPa y1=0.5, y2=0.4

Flash

Temperature &

Pressure

P=150 kPa

z1=0.3, z2=0.4 P=150 kPa

T=1

2(Tbubble+Tdew)

z1=0.3, z2=0.4

P=300 kPa z1=0.4, z2=0.4

P=450 kPa z1=0.5, z2=0.4

You are only allowed to use C or C++ to make the computations.

Your program should be user friendly and clear. Your source code should be as short as

possible (Use functions for repeating calculations). Add required comments to the

source code to make it understandable.

The program must request the user to enter the number components in the system, the

corresponding species of the system, T or P and x or y or z data only. Required constants

should be read from a data file. Outputs of the program should be clearly presented to

the user.

ATTENTION: If the data entered are unrealistic (e.g. > 1), your code should give a

warning to the user!

You are requested to complete the project by groups of 3. Solidarity between the groups

is strictly prohibited. Failure to do so will lead to the refusal of the project.

There will be an oral demonstration of your program to your TAs on due date. On the

demonstration, group members will be asked about the details of the source code and

theory of the project separately. In addition to conditions specified before, we will ask

you to run your codes at different temperature, pressure and compositions. Thus, please

make sure that your program works properly at different conditions

You are also going to present a report and all required files to run your code on a CD.

BONUS: The aim of the project is to make the calculations for 3-component VLE. If you write

your code for n-component VLE, n to be given in the data file, you will receive 25% bonus. In

order to qualify for bonus, all the sections of the code should be accurate and complete.

Table 2. Wilson parameters (cal/mol).

aij Acetone Methanol Water Methyl Acetate Benzene

Acetone 0 -161.88 291.27 2206.384 1390.13

Methanol 583.11 0 107.38 813.18 1734.42

Water 1448.01 469.55 0 -124.785 1675.934

Methyl Acetate 245.3636 -31.19 1008.749 0 13.3126

Benzene 125.3825 183.04 -228.442 248.8769 0

THE REPORT FORMAT

Your report should include the following parts:

1. Cover Page

2. Abstract gives a brief summary of the report contents, emphasizing the results and

conclusions. Its purpose is to briefly summarize the intent with which the report has been

prepared, the method(s) of study, the basis of calculations, quantitative results and

conclusions. Abstract should not refer to any part of the report and no references should

be cited in this section. It should be no more than a page in length and should consist of a

single paragraph.

3. Table of Contents shows the organization of the report giving page numbers of the

chapters and sections. Main headings and subheadings in the report body should follow

the sequence and the names stated in this section.

4. Introduction gives with a clear statement of the problem indicating the scope of the work.

The introduction should make the reading and understanding of the report easier.

Therefore, it should be short and should answer the following questions: What did you

write about? What segment of the subject did you investigate? Where did you get your

information? In what order are the data presented? Students may also mention any new

approach, any limitations and any assumptions upon which the work is based.

5. Theory gives a discussion of the theoretical background of the work. Care should be taken

not to go too deep into less relevant subjects. The necessary equations should be given

derived, explained in Theory section.

6. Results should include the results of the analysis of the data (as tables, graphs, and

statistics). The tables in this section should be the summaries of the important results

obtained by calculations.

7. Discussion should be an objective consideration and interpretation of the results given in

the previous section and should lead naturally to main conclusions. This section includes

a detailed explanation of the tables. The calculation methods adopted in the report, their

precision and accuracy, the sources of error, the mathematical model(s) used, the effects

of the various independent parameters on the results, analysis of the results, etc. should

be discussed in detail. This section should be divided into subsections, if possible.

8. Conclusions are an expanded counterpart of those found in the abstract. Here, the

complete set of conclusions implied or stated in the results and discussion sections should

be given in logical order. Conclusions should not be stated as opinions, but rather follow

logically from the data presented.

9. Appendix should only contain source codes. You are only requested to include the code

for Flash calculation with Gamma/Phi formulation if you have several programs.

Formatting Guide for Written Reports

The report should be bound. The final bound size of the report should conform to

A4 size (210 x 297 mm).

As a character font, use Times New Roman. The font size must be 12 point in the text

and 8 point in subscripts and superscripts. Main headings should be in 12 point and

bold typeface.

Spacing of the text material should be 1.5.

Pagination: Each page in the report is expected to bear a number

Margins of pages should conform to the following specifications:

a. Left margin - 2.5 cm from the edge of paper

b. Right margin - 2.0 cm from the edge of paper

c. Top margin - 2.0 cm from the edge of paper

d. Bottom margin - 2.0 cm from the edge of paper