Chem Eng 3030/7054: SIMULATION AND CONCEPTUAL DESIGN

Design Project Specification 2016

Introduction

The objective of the conceptual design project is for students to undertake a sequence of process design
tasks, to carry out HySYS simulation of a specified industrial process and to prepare a report documenting
the results of the design process. Students will work in groups as listed in Appendix 4.

Design Project

You and your group members are working at an established chemical engineering consultation company.
Your group is assigned for your client, Dr Who Chemicals Ltd located at Adelaide in Australia. This company
has predicted that the demand for phenol-derived plasticizers will rise and would like to know the possibility
of building a new grassroots phenol plant to handle the anticipated increase. As phenol is made from
cumene, a grassroots cumene plant would also be necessary. A concept design of a grassroots 100,000
metric ton per year cumene process using benzene and propylene will be required from your consultant
company.

The company has a new, proprietary catalyst, and the kinetics data are included in Appendix 1. The initial
draft process flow diagram (PFD) for the catalyst-based process is described in Appendix 2. You will
synthesize the production process via the Means-Ends analysis method, simulate the PFD based on Hysys
software package, and then optimize the PFD after the simulation.

In preparing this concept design, you should assume that all steam made can be used elsewhere in the plant
with the appropriate economic credit, that condensed steam can be returned as boiler feed water for the
appropriate credit, and that fuel gas can be burned for credit at its LHV (lower heating value).

The project element include:

1. Group-based computer simulation of the process for making cumene from benzene and propylene
using the new catalyst.
2. Computer simulation for optimising process conditions as described in Appendix 3.
3. Major equipment design including reactor(s), separation tower(s), and heat exchanger(s).
4. A report encapsulating and summarising the results of all of the above activities.

The design report should provide sufficient details to enable the client to evaluate the simulation results of
the project.

The client will be available on each Thursday afternoon 2-4pm to clarify any issues related to the project. For
project-related questions, you will need to post your questions via Discussion Board.

The final project report and associated files (Hysys, Matlab, Excel and other files related to your calculations)
should be submitted to MyUni by 5pm on Friday at Week 12.
Report

Each design group will be required to submit a single report. Some parts of the report will reflect the
collective efforts of the group as a whole, while other parts will represent the personal work of individual
which must be clearly attributed (see below). The report must record clearly all decisions and findings
together with supporting logics and calculations.

The first section of the report will be a self-contained summary of the work involved. Process understanding
for the given PFD will be briefly described in the background, based on the lecture notes on the Means-End
Analysis of a process.

The main body of the report will contain mass/energy balance and major equipment sizing using computer
simulation. Any assumptions made, parameters chosen, and methods employed for computer simulation
should be stated and justified.

The final report should have the following sections:

1. Project summary
2. Table of contents
3. Allocation of work
4. Background
5. Computational simulation results
6. Equipment sizing
7. Optimisation of process conditions
(8). Economic appraisal (Optional)
9. References
10. Appendices:
A1 Quantitative flowsheet from Hysys
A2 Other files (Matlab, Excel etc.) for calculation
A3 Agendas and minutes of design meetings

Report Sections

1. Project Summary (max. 1 pages)

The purpose of the summary is to give a clear unambiguous statement of the project to the senior divisional
management of your client company, with whom you have had no previous contact. Consequently you
should present sufficient information in this summary to enable them to prepare a firm proposal for main
board sanction of the project, without needing to refer to the main body of the report.

The summary should cover the following:

a) Project scope
b) The extent of the work done
-Brief process description
-Flowsheet/heat and material balances
-Major equipment specification
-Optimised process conditions
c) Conclusions drawn from your simulation work.

4. Background

A brief description of the background to the project is required. Your project needs to be defined in a more
confined and accurate way for the purpose of your simulation. You need to provide key chemical/physical
properties of chemical compounds involved in the project, and a brief review of processes developed, and
use means-end analysis to finalise the PFD in this project. You need clearly specify your aim and objectives,
and your role allocation for the project.

5. Computational simulation results

You need to justify the simulations you have done and make clear explanation of approaches you have
taken for your process flow simulation, equipment sizing and process optimisation. The balances must
provide the manual estimates and hysys calculation of: a) total amount of raw materials required; b) total
energy released from the process and required from the process, and the amount of steam generated; the
amount of steam consumed; and the amount of cooling water or other cooling media used; c) the mass and
energy balance for reactor, separation column, and heat exchangers.

6. Optimised process conditions

This section will investigate the effect of process condition variations on the process performance. You need
to justify the models you are using in Hysys. The process variations including reaction temperatures; reaction
with heat transfer; with or without transalkylation reactor; separation tower temperature; separation pressure;
and heat exchanger configurations etc. Detailed process variations are in Appendix 3.

7. Major equipment sizing

Equipment sizing from the process simulation will be performed to provide estimated major equipment size.
The equipment sizing will be carried out for reactor(s), separation tower(s), and heat exchanger(s). Manual
calculations will be required for ONE tower and ONE heat exchanger by following the examples
provided from the lecture notes.

8. Economic appraisal (Optional)

This section relates to the investment requirements and economic viability of the project. Group members will
contribute the data necessary for the costing of each section of the plant, and the individual costs will then be
assembled to give a total plant cost. The capital costs should represent the total installed cost of the
complete plant with allowances for design and commissioning charges. Manufacturing costs should be
evaluated leading to an indication of a selling price which would satisfy the client's profitability criteria.

9. References
References should be listed in the standard style.

10. Appendices

A clear, complete, labelled process flow diagram of your process will be presented in the Appendix A1
including all equipment; A clear stream flow table including T, P, total flowrate in kg/hr and kmol/hr,
component flowrate in kmol/hr, and phase for each process stream.
Assessment
The group project component consists of the following assessment tasks:

Table 1 Assessment tasks for project

Task Assessment Learning Learning Assessment criteria Marks

methods outcomes objectives
Computational summative 1 Create a 3,4,10 1 include all steps in the 40%
simulation process in a process
software package 2 choose correct process
2 Calculate the parameters, process
required mass models, and computational
and energy for methods
the process 3 reach convergence in
3 Solve the process simulation
problems 4 produce mass and energy
encountering required for the process
during the 5 present the computational
simulation results in a professional way
Project report summative 1 complete 1,2,3,4,5, 1 submit the report before
collaboratively a 6,7,8,9,10 the deadline
project within a 2 produce a technical report,
given time frame justify any information used
2 produce a final from literature and
technical report parameters/models used for
3 self-assess and computation, and provide
peer-assess of recommendation for the
each members chosen process
performance
Self and Peer- summative 6 1 peer-reviewing of Weighting
assessment individual contribution for factor for
the group project individual
2 peer-reviewing of member
individual presentation
3 personal reflection on the
experience of the
course/project and lessons
learnt

Assessment of Hysys Computer Simulation

1. Hysys PFD

Correct fluid package or packages are used.

Correct reaction setups (reactions and parameters) are made.

All unit operations are added (including units for T/P/Phase changes) and correctly set.

All necessary auxiliary operations including recycle, adjust, or set have been correctly setup. Make sure
which solution method has been selected: simultaneous or sequential, and justify your choice.

Degree of freedom analysis is performed for key unit operations (chemical reactors, column, heat
exchanger). Justify your parameters chosen.

Check the convergence method you have chosen, if you have used the default method, find the default
method, and justify your method.

The simulation should be relatively stable for a control variation of 10% of the original value for raw material
flow rate or temperature or pressure.
2. Reactor design

Reactor sizing
Pressure drop of the reactor
Reactor temperature control
Transalkylation reactor
Fluidized bed
Raw materials
Check out the reactor simulation results with the heuristic data.

3) Column Design

Determine the appropriate operation pressure for the column

Determine the number of stages, reflux ratio, and reboiler and condenser heat duty
Determine the mass/energy balances using the rigorous column
Determine the plate efficiency
Determine the height and diameter
Check the pressure drop, flooding, downcomer area/tower area; downcomer backup, and other parameters
and compare them with the heuristic data.
Column temperature, pressure, and reflux ratio effect.

4) HEX design

Select the correct heating or cooling utilities and specify the inlet/outlet temperatures.
Calculate the pressure drop and heat duty
Work out the surface area
Determine the tube side geometrical configuration
Determine the shell side geometrical configuration
Check the temperature profile; Ft value; pressure drop; heat transfer coefficient and other parameters with
heuristic data.
Check the outlet temperatures to meet the requirements.
Fouling and number of baffle segments effect.
Project Report Assessment
Criteria Marks Excellent (5)
Summary 5% clear objectives,
methodology, a
comprehensive summary
of the process and
outcomes of the project
Background 25% A concise and accurate
project description with
clear objectives and
feasible approach
Main 50% A detailed result analysis
computational from computational
calculation with justified
results models / parameters
Appendices 5% A detailed PFD with
correct mass/energy flow
information.
Layout and 5% An excellent logical
standard of structure, physical layout,
and attention to detail. An
report accurate and coherent
presentation with
scientific and technical
style, no or few spelling
mistakes or grammatical
errors, appropriate
references
Table 2 Project Report Assessment Criteria
Good (4)
defined objectives,
methodology, and an
acceptable summary of
the process and
outcomes of the project
An adequate description
of the project with clear
objectives and feasible
approach
A detailed result analysis
from computational
calculation with some
justified models /
parameters
A adequate PFD with
essential mass/energy
information.
An acceptable logical
structure, physical layout.
Some inaccuracies or
lack of details in
presentation. Neat, some
spelling mistakes or
grammar errors, some
errors in references.
Satisfactory (3) Unsatisfactory (2) Poor (1) 0
Defined objectives, Some defined objectives and Poorly defined No
methodology, and a summary methodology, errors in the objectives and summary
of the process and outcomes of process and outcomes. methodology, major
the project, with minor errors in errors in the process
the results and outcomes and outcomes
Some elements are missing Some elements are missing Some elements are No
from project description, from project description, missing from project backgroun
objectives and approach objectives and approach with description, objectives d
minor mistakes. and approach with
minor mistakes.
An acceptable result analysis An unacceptable result A wrong result analysis No Result
from computational calculation analysis from computational from computational Analysis
with few justified models / calculation with non justified calculation
parameters but with minor models / parameters and with
errors major errors
PFD with minor errors PFD with major errors A complete wrong PFD No
appendice
s
A structure and physical layout A structure and physical A structure and physical No report
detracts; a few inaccuracies or layout detracts; many layout detracts; many submitted,
minor lack of detail in inaccuracies or considerable inaccuracies or very poor
presentation. A few spelling lack of detail in presentation. complete lack of detail layout
mistakes or grammar errors, a Several spelling mistakes or in presentation.
few errors in references. grammar errors, a few errors Numerous spelling
in references. mistakes or
grammatical errors,
several errors in
references.
Self and Peer Assessment

Table 3 Self and Peer Assessment Criteria for Individual Contribution in a Group Project
(* The hard-copy form will be submitted to the Assignment Box before Friday 5pm at Week 12)

Group No.__________Group member name______________Assessed by _________________

Rating Excellent Good Satisfactory Unsatisfactory Poor Score

8.5-10 7.5-8.4 6.5-7.4 5.0-6.5 0-5
Job Performance Consistently Performing all Performing Performing some Performing some
performing more assigned some assigned assigned tasks; assigned tasks;
than required; tasks; Quality tasks; Quality Work must be Work must be
Work is of of work is of work is resubmitted to redone by
exceptional acceptable. acceptable. meet standards. OTHERS to
quality. meet standards.
Attitude Positive and Positive Neutral attitude Negative attitude Negative attitude
professional attitude toward toward project toward project that adversely
attitude that project and and group. and/or group. affecting other
favourably group. group members
influences other or project.
group members.
Leadership/Initiative Taking initiative Getting Getting Tending to watch Letting others do
to seek out work involved in the involved in others; Getting the work or
concerned with project; Doing some of the involved only when Doing the
getting the job his//her share. project; Doing necessary. minimum or little
done; Active in part of his/her Volunteers to help useful work.
carrying out the share. when it will look
technical tasks; good.
Willing to share
workload.
Management of Using time Wasting some Wasting time in Wasting most of Wasting their
Resources effectively in and time in group, group, but group time; time and others.
out of group; but working managing to Seldom seen Work is
Working to get hard when a complete some doing productive consistently late.
others to do the deadline is tasks when a work.
same; All tasks approaching. deadline is Some tasks are
completed on or Most tasks are approaching. completed late.
ahead of completed on
schedule. time.
Communications Oral and written Generally Able to get Communication Communication
skills excellent; delivering the some points skills ineffective. skills ineffective.
Very effective points. across. Making Trying to improve Making little or
within the group; some effort to in weak areas.. no effort to
Providing improve the improve.
constructive communication
editorial feedback
to other group
members.
Total Score
Appendix 1 Background information

Dr Who Chemicals Ltd has predicted that the demand for phenol-derived plasticizers will rise. Since phenol
is made from cumene, or isoprophylbene, it is agreed that a grassroots cumene plant would be necessary.
The board of directors have agreed to contract a company to perform a technical and economic analysis of a
new cumene plant, especially, a preliminary design of a grassroots 100,000 metric ton per year cumene
process using benzene and propylene.

1 Manufacturing routines
The cumene manufacturing process is based on addition of propylene to benzene. The reaction has a large
exothermal effect, of -113 kJ/mol in standard conditions. This synthesis can be performed in gas or liquid
phase, depending on the catalyst type.
1
3 6 + 6 6 9 12

propylene benzene cumene

2 Chemical reaction kinetics
Dr Who Chemicals has recently acquired a patent of producing a catalyst which can accerate the above
reaction and reduce the side reactions. Laboratory experiments have been operated at temperatures
between 200 and 500 oC and pressures between 20 and 30 bar. The outlet temperature should be
controlled to be below 500 oC to avoid carbon decomposition onto the catalysts. The kinetic data were
obtained for cumene formation and side reactions.

The kinetics for the alkylation reaction are as follows:

The kinetics for the alkylation reaction are as follows:
1
3 6 () + 6 6 () 9 12 ()

propylene benzene cumene

mole
1 = k1 cp cb
(g cat)(sec)
1 = 3.5 104 exp( )
26.90
Where

At the same time, propylene will react with cumene to form p-diisopropyl benzene. The kinetic data are:
2
3 6 + 9 12 12 18

propylene cumene p-diisopropyl benzene

mole
2 = k2 cp cc
g cat sec
35.80
2 = 2.75 106 exp( )

where the units of the activation energy are kcal/mol, the units of concentration are mol/l, and the
temperature is in Kelvin.

A packed bed was recommended, the following data may be assumed:

catalyst particle diameter dp = 1.5 mm
catalyst particle density = 1600 kg/m3
void fraction = 0.50
heat transfer coefficient from packed bed to tube wall h = 75 W/m2C.

[Hint: to be able to input these kinetic data into Hysys, conversion of the units must be performed first. In
Hysys, the reaction rate is expressed as kmol/m3s and activation energy as kJ/kmol. Take k 1 as an example:
r1 with a unit of mol/ (g cat sec) and Cp and Cb with a unit of mol/L
So constant A has a unit of L2/(mol g cat sec)
If r1 to be used in kmol/(m3 sec), Cp and Cb with a unit of kmol/m 3, so the constant A should has a unit of
m3/(kmol sec)
Therefore, A with 3.5x104 L2/(mol g cat sec) should be converted to A with a unit of m 3/(kmol sec)
Similarly you need to convert activation energy unit to kJ/kmol before you input the value into E.

3 Specifications for Cumene

Cumene Purity 99.94 wt% min.

Benzene 100 ppm
p-diisopropyl benzene 100 ppm
Appendix 2: Draft Process Flow Diagram for Cumene Production Process
Appendix 3 Process Optimisation
Reactor

3.1 Reactor Performance Isothermal Temperature

For the reactor(s) in your process, investigate the effect of isothermal temperature (in the range of 200~500
oC) in the reactor, at a fixed pressure, on reactor conversion and overall process performance.

3.2 Reactor Performance Benzene/Propylene Ratio

Conduct a case study to examine the influence of benzene/propylene ratio (in the range of 1-10) for a fixed
reactor feed temperature & pressure] on process performance.

3.3 Reactor Heat Transfer Non-Isothermal Temperature

Investigate the temperature profile inside the reactor with a fixed entry temperature (500 oC) and its effect on
the reaction conversion and overall process performance.

3.4 Reactor Configuration Fluidized Bed Simulation

Simulate a fluidized bed for this process, using a PFR and 10% bypass to simulate the process.

3.5 Additional Reactor Transalkylation Reactor

The byproduct DIPB may be reacted with benzene to produce cumene. The reaction is described below:
1
12 18 + 6 6 29 12

DIPB benzene cumene

This reaction is catalyzed by an acid catalyst and the conversion rate is 90% at a temperate of 200 oC and
12 bar. After adding this reaction, you need to re-structure the PFD for chemical distribution.

3.6 Raw Material Propylene

Two feed materials are used: propylene with 5% propane impurity and purer propylene, comment on the
process PFD and economics.

Separation Column
(Hint: The process parameters will be varied at the column set-up, not using case study tools in Hysys. Five
variations for each parameter should be chosen for 3.6-3.8)

3.6 T-802 Column Performance Column Temperature

Conduct a case study of feed stream temperature effect (in the range of 25 to 200 oC) on the separation
efficiency and heat/condensing duties.

3.7 T-802 Column Performance Column Pressure

Conduct a case study of column pressure effect (in the range of 1-12 bar) on the separation efficiency and
heat/condensing duties (fixing temperatures, flux ratio, and other parameters). You may need to adjust the
feed pressure to avoid pressure error message from Hysys.

3.8 T-802 Column Performance Reflux Ratio

Conduct a case study of reflux ratio effect (in the range of 0.1-1.0) on the separation efficiency and
heat/condensing duties.

Heat Exchanger

3.9 Heat Exchanger Performance Fouling

Conduct a case study of fouling effect on the heat exchanger performance. Assume the scale inside the shell
and inside the tube increases two folds from the original values.

3. 10 Heat Exchanger Performance Number of Baffle Segments

Conduct a case study of number of baffle segments (in the range of 0.5 to 5 folds of the calculated values)
on the heat exchanger performance.