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 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
Biotecnology Food Processing
Synthetic pharmaceuticals Specialty chemicals Agrochemicals Water purification
EnviroPro Designer
Wastewater treatment
Air pollution control SchedulePro
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
A
New (user define)
B
New (user define)
C
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)
A
150
Purchase
10
B
25
Purchase
15
C
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
A
S-107
C
S-103
B
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 Unit procedure in continuous process
Operation(s) level
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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
A
A
50
B
B
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 “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” “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)
Nil
Setup time = 5 min Process time = calculated based
on 20 kg/min
Initializing REACT-1 & TRANSFER-OUT-1 TRANSFER-OUT-1 operations Operation REACT-1
TRANSFER -OUT-1
Operating condition
Volumes Vo lumes
Final temperature = 50°C Heat transfer agent = steam Process time = 6 hours Leave other values as default
Max allowable working/vessel volume = 80%
Extent of rxn = 95%
Nil
Nil
Using stream “Rxt “Rxt out” Duration: same as Cloth Filtration in P-2 (using Master-Slave Relationship) Relationship)
Reaction Reaction stoich.: A + B C
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Initializing REACT-1 in P-1 Final temp = 50°C
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 soluble in Heptane & C is virtually insoluble Loss on drying (LOD) = 35 % (this value cause a portion of heptane & any soluble component to be held in the wet cake) 65 % is insoluble C Filtrate stream – “B + Heptane”
operation of any batch unit procedure is scheduled to start at the beginning of the batch Start time: relative to START of TRANSFER OUT-1 operation in P-1 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
Operating condition
CAKEWASH-1
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)
TRANSFEROUT-1
Transfer
out using Stream C 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
A
MW
+
B
C
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 plant’s 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 operation’s 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
3
7 4
1
8 5
2
11 12 9
6
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 m 2 (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 m 2, 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 37°C 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: 37°C Heat transfer agent: steam Efficiency: 90 % Duration: calculated based on constant heating rate 0.5°C/min
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Initialization of Fermentation
FERMENT-1 (Stoichiometric)
Final T: 37°C 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: 37°C
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: 15°C (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: 15°C Agent: glycerol Specific power: 0.2 kW/m 2
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 (masterslave 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) Resin’s 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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