15 & 16 March 2014

BATCH/BIOPROCESS
MODELLING
15 & 16 March 2014
Rozaimi bin Abu Samah
FKKSA, UMP

Objectives

Construct a process flow via SuperPro Designer

Initialize the process units
Simulate the whole process
Analyze results following the simulation

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Contents

Overview of process simulation

Flowsheet development
Unit procedure initialization
Process scheduling
Resources & inventory tracking
Equipment rating
Economic evaluation

Overview of Process Simulation

What is simulation?
SuperPro Designer?
Tools available in SuperPro designer

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Process simulation?

Building a process model

Predicting how a process would actually behave
Performing an experiment (on computer, of course)

Incentives
Highly cost effective
Reasonably accurate
Proactive approach

Commercial process simulators

Aspen Plus
HYSYS
Provision
Design II
SuperPro

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SuperPro Designer
BioPro Designer

Superpro
Designer

BatchPro
Designer

EnviroPro
Designer

SchedulePro

Biotecnology
Food Processing

Synthetic pharmaceuticals
Specialty chemicals
Agrochemicals
Water purification
Wastewater treatment

Air pollution control

Scheduling and debottlenecking

of multi-product facilities

Available tools

Intuitive user interface

Wide variety of unit operation models
Databases for component and mixtures
M&E balances of integrated processes
Equipment sizing and costing
Project economic evaluation
Process scheduling
Throughput analysis & debottlenecking
Waste stream characterization

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Intuitive user interface

Double
click

Operations Gantt Chart

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Scheduling

How can I schedule production during the next 618 months?

How can I schedule operations in an R&D facility?
How to adjust scheduling if priorities change?
Can I fit a new product into the facility?

Resource demand chart

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Labor demand chart

Cost breakdown

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Economic evaluation

Flowsheet Development
Getting started
Interface
Example case study

Component registration
Flowsheet drawing & editing
Unit procedure initialization
Simulation execution & result checking

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Getting started

Process operation mode

Batch
vs
Continuous

Default annual
operating time

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Interface

Horizontal drawing size:

2 pages

Common icons

Select mode

Connect mode stream

connection

Solve run the

simulation

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Unit procedures in SPD to name a few

Vessel procedure

Reactor
Seed reactor
Fermentor

Continuous reaction
(stoichiometric,
kinetic, equilibrium)

CSTR
PFR
Fermentor

Filtration

Microfiltration
Ultrafiltration
Dead end

Mixer-settler
Differential
Centrifugal

Distillation
Flash
Batch
Continuous

Extraction

Homogenisation
High pressure
Bead milling

Example case study

A batch reactor is utilized to produce component C

from reactant A and B (A + B C)
C is later separated by a batch plate & frame filter
Solvent used heptane (soluble for A and B but
insoluble for C)
Task to be performed

Mass & energy balances

Process scheduling
Economic evaluation

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Component registration
Component

Database

Nitrogen, N2

Default

Oxygen, O2

Default

Water, H2O

Default

Heptane, C7H16

Designer

New (user define)

New (user define)

New (user define)

Component registration
Databanks in
SuperPro

Default
component

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Adding new component

Reference
component

Newly
added

Editing component properties

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Editing component properties

Please do the changes accordingly

Component

MW

Price

Value ($/kg)

150

Purchase

10

25

Purchase

15

175

Selling

200

Save your work as Tutorial 1

Flowsheet drawing & editing

Locating the unit procedures

Stream connection
Flowsheet editing

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Unit procedure - vessel

Unit procedure plate & frame filter

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Adding a process stream

Single click

Tip: ESC button will terminate the stream drawing

Deleting a process stream

Cursor in Select Mode

single click until turns red
press DEL

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Completing the flowsheet

Double
click to
terminate
the stream

Editing a stream elbow

Stream elbow

To adjust the
length of the
stream to save
space

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Editing tag name of a stream

Changing all the stream ID

Stream ID

Change to

Stream ID

Change to

S-101

Heptane

S-106

Wash in

S-102

S-107

S-103

S-108

B + Heptane

S-104

Emission

S-109

Wash out

S-105

Rxt out

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Editing style of a stream/unit procedure

Initializing of a unit procedure

What is a unit procedure?

Initializing an operation

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What is a unit procedure?

In the batch modelling mode, a unit procedure

may consists of various operations
Reactor procedure: feed charge, reaction, product

withdraw, etc.
Filtration procedure: filtration, cake wash, CIP, etc.

In continuous mode, a unit operation is a unit

operation

Hierarchy in batch modelling

Entire plant
Procedure(s) level
Operation(s)
level

Unit procedure in
continuous process

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Function of each unit procedure

Vessel procedure (P-1)

Acts as a batch reactor to carry out reaction A + B C
Heptane is used to dissolve components A & B, to aid
separation in P-2

Plate & Frame Filtration procedure (P-2)

C is not dissolved in heptane, hence is filtered out by the
filter cloth
Heptane is used to wash out trapped heptane and
dissolved A & B from the filter cake

Stream specification
Heptane flow
= 800 kg/batch

Ingredient flow

Select component
and click to insert the
component to the
right-hand area

T, P = default

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Set spec for stream A & B

Stream ID

Component

Amount
(kg/batch)

Heptane

Heptane

800

50

40

Adding operations to P-1

Three (3) Charge operations:

to charge A, B and heptane)
One (1) React
(Stoichiometric) operation:
to carry out the reaction
One (1) Transfer Out
operation: to deliver product
to next unit

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Adding operations to P-1

Initializing operations in P-1

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Initializing CHARGE-1

Emission calculation

Click to
perform
emission
calculation

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Initializing CHARGE operations

Operation

Operating condition

Emission

CHARGE-1

Charge 800 kg/batch of heptane using stream Heptane

Setup time = 5 min
Process time: 100 L/min

Perform
heptane
emission on
this stream

CHARGE-2

Charge 50 kg/batch of A (limiting component) using stream

A
Setup time = 5 min
Process time = calculated based on 20 kg/min

Nil

CHARGE-3

Charge 40 kg/batch of B using stream B (B is in excess)

Setup time = 5 min
Process time = calculated based on 20 kg/min

Nil

Initializing REACT-1
& TRANSFER-OUT-1 operations
Operation

Operating condition

Volumes

REACT-1

Final temperature = 50C

Heat transfer agent = steam
Process time = 6 hours
Leave other values as default

Max allowable
working/vessel
volume = 80%

Extent of rxn = 95%

Reaction stoich.: A + B C

Nil

Nil

TRANSFER Using stream Rxt out

-OUT-1
Duration: same as Cloth
Filtration in P-2 (using
Master-Slave Relationship)

Reaction

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Initializing REACT-1 in P-1

Final temp = 50C

Process time = 6 h

Heat transfer
agent = steam

Initializing REACT-1 in P-1

Max allowable
volume = 80 %

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Initializing REACT-1 in P-1

Edit reaction
stoichiometry

Extent of reaction

Initializing REACT-1 in P-1

Add
component

Molar
coefficient

Molar
stoichiometry

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Initializing TRANSFER-OUT-1 in P-1

Transfer out stream
Click here to select
Master-Slave to
calculate duration
Select Master
Procedure
Select Master
Operation in
Master Procedure

Master-Slave relationship

Master operation processing step that control the

duration of another operation (slave)
When simulation is executed, duration calculation for
the slave operation will be bypassed (M&E balances
unaffected) until the master operation is met
Both master and slave operations may exist in the
same procedure or in another procedure

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Master-Slave relationship
Slave
Master

Initializing operations for P-2

Cloth Filtration operation:

by default, to filter C
Cake wash operation: to
wash out left over trapped
A & B in filter cake
Transfer Out operation: to
deliver product

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Adding operations to P-2

Initializing FILTER-1
Operation Operating condition
FILTER-1

Scheduling

Particulate component removal = 95 % By default, first

C (assuming that A & B are completely
operation of any batch
soluble in Heptane & C is virtually
unit procedure is
insoluble
scheduled to start at the
Loss on drying (LOD) = 35 % (this value
beginning of the batch
cause a portion of heptane & any
Start time: relative to
soluble component to be held in the wet
START of TRANSFER
OUT-1 operation in P-1
cake) 65 % is insoluble C
Filtrate stream B + Heptane
procedure

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Initializing FILTER-1
95 % removal of C

35 % LOD

filtrate

Initializing FILTER-1
By default
Filtration will only
start when product
is transferred out
from P-1

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Initializing CAKE-WASH-1
& TRANSFER-OUT-1
Operation
CAKEWASH-1

Operating condition
Wash In stream: Wash in
Wash Out stream: Wash out
Wash solvent: heptane (click on Composition, select Autoadjust, the program will estimate a value automatically
Wash time: 30 minutes
Wash type: slurry (a slurry wash will essentially dilute the soluble
component trapped in the cake and remove most of them in the
wash stream, whereas a displacement wash will remove the
soluble components from the cake in a plug-flow fashion)

TRANSFER- Transfer out using Stream C

OUT-1
Duration: calculated based on 10 kg/min

Simulating a flowsheet

Execute the simulation

Viewing the results

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Simulating the process

Simulating a process
Menu bar: Tasks>Solve M&E Balances
Press Ctrl 3
Press F9
Solve icon

Viewing the results

Calculated output variables for each operation can be viewed by

revisiting the corresponding Operation Data dialog windows
To see the calculated equipment sizes, right-click on a unit
procedure & choose Equipment Data
The contents of a piece of equipment as a function of time can be
viewed by selecting Equipment Contents or Operation Sequence
The calculated flow rates & compositions of intermediate & output
streams can be viewed in the Simulation Data dialog windows of
each stream

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Viewing the results

List of reports available

Stream Report (SR)

Economic Evaluation Report (EER)
Itemized Cost Report (ICR)
Cash Flow Report (CFR)
Throughput Analysis Report (THR)
Environmental Impact Assessment report (EIR)
Emissions Report (EMS)
Input Data Report (IDR)
Equipment Report (EQR)

Equipment operation data

Calculated heptane
emission = 0.028 %

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Equipment data

Calculated
vessel
volume =
1628 L

Equipment content

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Stream simulation data

Generating streams report

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Check your results

+

Reaction

MW

150

25

175

Initial content, mi0 (kg)

50

40

Initial mol, ni0 (kg-mol)

0.333

1.6

nA0 nA0X

nB0 nA0X

nA0X

0.0167

1.283

0.3167

2.5

32.083

55.417

X = 95 % (based on A)
Final mol, n (kg-mol)
Final content (kg)

Compare with stream result of Rxt out

Process Scheduling

Operation Gantt chart

Equipment occupancy chart
Recipe scheduling information

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Purposes of scheduling

Based on the scheduling information & annual operating

time (AOT) specified for the plant, the system will

Make sure there is no conflict between start time & end time
of processing steps
Make sure there is no conflict between the specification of
AOT, number of batches, plant cycle time
Calculate the plants batch time, maximum batches possible
and longest procedure & scheduling bottlenecking equipment

Scheduling function in SPD

For each operation

Process time
Setup &

turnaround time
Starting time
#of cycles (at
procedure level)

For entire plant

AOT
# of cycles per year
and either
# of batches per
year
Batch cycle time
Batch time slack

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Important scheduling definitions

Setup time (ST)

Duration spent for preparation before the actual execution
of an operation
May involve cleaning, vacuuming, setting up equipment

Process time (PT)

Duration that an equipment is in use to carry out an

operation

Important scheduling definitions

Turnaround time (TT)

Duration that an equipment is being prepared for the

next cycle

Operation cycle time (OCT)

Amount of time for an operations cycle to be
OCT = ST + PT + TT

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Important scheduling definitions

Procedure cycle time (PCT)

Duration spent to complete an entire procedure,

including all operations in the procedure

Batch time (BT)

Duration from the first operation till the end of the

last operation in a single batch

Operation Gantt chart

Tasks>Gantt Charts>Operation GC (Ctrl 2)

BT
PCT
OCT for
FILTER-1 in P-2

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Equipment occupancy chart

View>Equipment Occupancy Chart>Multiple Batches

Batch time

Turnaround time

Procedure cycle time

Recipe scheduling information

Tasks>Recipe Scheduling Information

Set number of batches to 20, recipe cycle time to 12 h

Update and note the differences

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Resources & Inventory Tracking

Resources: ingredient, heat transfer agent,

power, labor
Inventory: ingredient, heat transfer agent

Resources tracking (operator)

View>Resource Consumption Tracking Chart>Labor>Multiple Batches operator
Two (2) operators are
needed in total

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Inventory tracking

SPD can analyses & displays inventory information for

material resources
Given these information, determine how often should
shipments of B be scheduled?
40 kg of B are used in each batch
There is a 200-kg storage capacity for B with an opening
inventory of 100 kg
Loading rate of B into storage is 200 kg/h
10 % for On-Trigger, 90 % for Off-Trigger

Inventory tracking

View>Resource Inventory Chart>Ingredient

Multiple Batches
On-Trigger/Off-Trigger B should be replenished
when inventory falls to 10 & and halted when
reached 90 % of storage capacity
Click OK & chart will be displayed for two (2)
batches
Right-click and set the # of batches to 12

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Inventory tracking

7
4

8
5

11
12
9

10

Inventory tracking

Do the same for ingredient A (with the same

information for B)
Suggest solution(s) for the problem occurs

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Equipment rating

Design/Sizing Mode vs Rating Mode

Equipment sizing vs rating

Sizing calculate the dimensions of an equipment for

fixed operating condition
Rating calculate the percentage of use of an
equipment with fixed dimensions
Default setting in SPD
Design mode (sizing) when equipment dimensions are
not specified (eg. Reactor volume, filter area, etc.)
Maximum available size is specified. If calculated size >
max allowable size, SPD will employ multiple pieces of
equipment with each size < max allowable size

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Filter (PFF-101) sizing

Check on
calculated filter
area from
Equipment Data
Data needed

Flux & time

Feed volume
from P-1

SPD calculates
the filter area

Calculated
filter area
Max
available size

Rating mode for PFF-101

If Rating Mode is selected, the size & number of the

units can be specified
Task

switch the PFF-101 sizing to Rating Mode & do the

following changes
Filter size = 2 m2 (1 unit) from 1.5 m2
Filtrate flux = 150 L/m2h from 200 L/m2h

Save your file as Tutorial 1 rating mode PFF

Determine the filtration time

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Economic evaluation

Stream classification
Engineering economic review
Cost factors
Economic evaluation
Strategies for increasing profits

Stream classification

Classify all input and output streams as raw

materials, revenues or wastes (solid, liquid or
gaseous)
Supply cost data, then only can perform throughput
analysis, plant economic evaluation & environmental
impact assessment
By default, SPD estimates a purchase or selling price
for a stream based on the price of each component
and the composition of the stream

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Stream classification

Output streams

Classification

Cost

C revenue
Emission emission
B + Heptane, Wash out aqueous waste
Emission and aq waste disposal cost =
$0.10/kg
Revenue stream (automatically calculated)

Main product rate

Stream C
Reported based on single component C

Engineering economic review

Costs broken down

into

Index of economic performance

Equipment cost
Building cost

Operating cost

Utilities
Labor
Raw material

Return on Investment (ROI)

Capital cost

Internal Rate of Return (IRR)

Discounted Cash Flow

Payback Period

Annual Income/Capital Costs * 100 %

Usually aim for 30 %

Time to repay investment

Usually aim < 7 years

Net Present Value (NPV)

Value of project in current year currency

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Cost factors (operation level)

For each unit

procedure,
you can set
cost data for
each
operation
under Labor,
etc tab

Cost factors (equipment level)

Right click an equipment

procedure>Equipment
Data>(any operation>
Purchase cost

Automatically calculated
Set by user

Adjustments

Change material of
construction
Change operating and
maintenance costs

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Cost factors (section level)

Capital cost
adjustments
(piping,
instrumentation)

Operating cost
adjustments
(labor, facilities,
QA)

Cost factors (flowsheet level)

Edit>Flowsheet
Options>Economic Evaluation
Parameters
Right click on
Flowsheet>Economic
Evaluation Parameters
Cater for

Overall financing
Time valuation
Income taxes

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Economic evaluation

Pre-simulation check
All streams are classified, especially the main

revenue stream
Filter setting
Rating mode, area = 2 m2, flux = 150 L/m2h

Recipe scheduling information

Number of batches = 20, cycle time = 12 h

Economic evaluation steps

Solve M&E Balances

Task>Perform Economic Calculations
Results
View>Executive Summary

Reports>Economic Evaluation
Reports>Cash Flow Analysis
Reports>Itemized Cost Report

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Economic evaluation - Results

Strategies to increase profits

Increase # of batches
Try larger batches
Let SPD calculate max batches

Debottleneck
Size debottleneck equipment capacity
Time debottleneck higher equipment use

Capital costs rise with equipment sizes

Operating costs can be optimized with better labor
and facility usage

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Biochemical Case Study

Process description
Water, microorganisms, nutrients (glucose) and air are fed
into a bioreactor where at 37C a fermentation takes place
yielding an enzyme and impurities. Biomass is separated in
a disk-stack centrifuge and the liquid is stored in a tank. It
is then processed in a diafilter where the remaining
biomass is removed (with a small loss of product). It is
stored again and then loaded onto a PBA chromatography
column where the enzyme binds and is eluted using
WFI/NaCl mixture.

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Fermentation section

Mode of operation: batch mode

Component registration
Glucose
Biomass
CO2
Water for injection (WFI)
Enzyme
Impurities

Process flowsheeting

Fermentation process
Equipment: vessel procedure>in a fermentor
Description: transformation of raw material into

enzyme & impurities

Centrifugation
Equipment: centrifugation>disk-stack
Description: separation of biomass

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Process flowsheeting

Product storage 1
Equipment: storage>bulk>batch>in a blending
tank
Rename as Storage 1 (right-click, Edit labels)
Description: temporary product storage

Initialization of Fermentation

CHARGE-1: 10000 L of water @ 100 L/min

CHARGE-2: 1000 kg of glucose @ 40 kg/min
HEAT-1
Final T: 37C
Heat transfer agent: steam
Efficiency: 90 %
Duration: calculated based on constant heating rate
0.5C/min

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Initialization of Fermentation

FERMENT-1 (Stoichiometric)

Final T: 37C
Heat transfer agent: cooling water
Process time: 36 h
Fermentor aeration: select air from stock mixture (auto adjust)
Reaction (mass stoichiometry)

100 glucose + 80 O2 55 H2O + 2 enzyme + 3 impurities + 80 CO2 + 40

biomass
Reaction extent: 98 % based on limiting component
Enthalpy: -3700 kcal/kg, ref. component: O2, ref. T: 37C

Initialization of Fermentation

TRANSFER-OUT-1: duration same as

Centrifugation (master-slave relationship)

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Initialization of Centrifugation

Only one (1) operation: CENTRIFUGE-1 (default)

Operating condition
Equipment based on: Solid removal
Duration: 3 h (centrifugation time)

Initialization of Centrifugation

Material balance

Utilities:

Component removal %: set by user

Solid component removal %: 98 % for biomass, 0 % for others
Solids concentration in solid streams: 500 g/L
Exit T: 15C (set by user)
Agent: chilled water

Scheduling: start when TRANSFER-OUT-1 of

Fermentation (P-1) starts

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Initialization of Storage 1

TRANSFER-IN-1

Operating conditions
Transfer using: outlet stream from centrifuge
Duration: same as centrifuge (master-slave relationship)

Scheduling: start when Centrifugation (P-2) starts

STORAGE
Duration: to be determined
Scheduling: start when TRANSFER-IN-1 starts

Simulate..

Simulate the flowsheet

Solve the error message scheduling problem

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Purification Section 1

Diafiltration (DF)
Equipment: filtration>diafiltration
Description: removal of all leftover biomass from Storage
1

Product storage
Equipment: storage>bulk>batch>in a blending tank
Rename as Storage 2
Description: temporary product storage

Initialization of Diafiltration

Rejection coefficient (RC): 100 % biomass, 20 %

impurities, 5 % enzyme
Max solid concentration in retentate: 600 g/L
Product denaturation
4%
Active product: enzyme
Denatured product: impurities

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Initialization of Diafiltration

Duration: 4 h (filtration time)

Diluant: water (auto-adjust)
Diafiltration data: 5 (volume permeated)
Concentration data:
Prefiltration: Yes, # of conc. Stages: 1, conc. Factor: 5
Postfiltration: No

Initialization of Diafiltration

Utility (select by user)

Exit T: 15C
Agent: glycerol
Specific power: 0.2 kW/m2

Scheduling: start when TRANSFER-OUT-1 of Storage 1

starts
Set TRANSFER-OUT-1 of Storage 1 to follow the duration
of Filtration in Diafilter using master-slave relationship

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Initialization of Storage 2

TRANSFER-IN-1
Transfer in using: outlet stream from DF
Start (scheduling) and duration same as DF (master-

slave relationship)

STORAGE-1
Duration: to be determined
Scheduling: start when TRANSFER-IN-1 starts

Simulate..

Simulate the flowsheet

Solve the error message scheduling problem

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Purification Section 2

PBA Chromatography
Equipment: chromatogrphy>adsorption>PBA
chromatography
Description: binds and elutes enzyme using a WFI/NaCl
mixture (new mixture to be registered)

Product storage 3
Equipment: storage>bulk>batch>in a blending tank
Rename as Storage 3
Description: temporary product storage

New mixture registration

We need a mixture of Nacl/WFI (2M), but it is not

found in the component database
Two (2) ways of registering this mixture
Register as NaCl (2M) & replace the water compound

in this mixture with WFI

Register it from scratch & fill in the physical properties
that you have

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PBA chromatography

PBA column loading (Load): estimate the time for

loading a column, track recovery yield & estimate
the number and size of columns required
Column washing (Wash): wash away the undesired
impurities that trapped in the column

PBA Chromatography

Column elution (Elute)

A column may be used to bind either product or impurities
For a component that binds to the resin, its amount in the
product stream = (amount in the feed stream) x (binding
fraction) x (elution yield)

Column regeneration (Regenerate): regenerate the

resin using a solution

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Initialization of PBA chromatography

LOAD-1
Loading flowrate: 200 cm/h (linear velocity)
Resins primary funtion: retain product
Comp. binding & yield
Enzyme: 100 % & 90 %, respectively
Impurity: 20 % & 30 %, respectively

Scheduling: start with TRANSFER-OUT of Storage 2

Initialization of PBA chromatography

WASH-1
Volume per cycle: 2 bed volumes (BV)
Wash stream: Wash stream which contains WFI (autoadjust)

ELUTE-1

Eluant volume
Total volume: 8 BV
Volume in product stream: 2 BV (cont..)

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Initialization of PBA chromatography

ELUTE-1 (cont..)
Flowrate options: 200 cm/h (linear velocity)
Elution strategy: Gradient
Key comp. data
Name: NaCl
Initial concentration: 0 mol/L
Final concentration: 100 mol/L (cont..)

Initialization of PBA chromatography

ELUTE-1 (cont..)
Eluant A: NaCl/WFI (2M) in stock mixture
Eluant B: WFI (auto-adjust)

REGENERATE-1
Linear velocity: 300 cm/h (linear velocity)
Volume per cycle: 2 BV
Wash stream: Regen stream with WFI (auto-adjust)

Delete EQUILIBRIATE operation

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Initialization of Storage 3

TRANSFER-IN-1
Transfer from PBA chromatography, using outlet stream
from PBA chromatography
Start (scheduling) and duration (operating condition:
master-slave) same as ELUTE-1 in PBA chromatography
(Q: why not the last operation?)

TRANSFER-OUT-1
Transfer to: none, using outlet stream from Storage 3
Scheduling: start when TRANSFER-IN-1 completed

Simulate..

Solve the M&E Balances

Manual calculation
Amount of enzyme = 18.071 kg x 1.0 x 0.9 = 16.264 kg
Amount of impurities = 28.897 kg x 0.2 x 0.3 = 1.733 kg

Check with simulation result

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