COCO Presentation

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. Intro to COCO
Steve Selverston
CWRU
February 26, 2015
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Steve Selverston Intro to COCO
. COCO
Free Chemical Process Simulator1

Steady-State and Equilibrium Calculations
Mass Balances
Energy Balances
Vapor/Liquid Equilibrium
Reactors
Steam Table Data
Easy Flowsheet Interface
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www.cocosimulator.org .. .. .. .. .. .. .. .. .. .. .. .. .. .. .. .. .. .. .. ..
. Running on Apple
To run on Apple, use a Windows emulation tool 2
Parallels
VMWare Fusion
CrossOver Mac
VirtualPC for Mac
VirtualBox
Wineskin Winery
WinOnX
Citrix XenApp
Wine Bottler
BootCamp
2
http://www.macping.com/top-10-windows-emulator-for-mac-that-will-
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allow-convenient-access-of-windows-applications-on-your-mac/
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. Some Noteworthy Specs
Over 430 Chemicals in Standard Library for TEA

Several Thermo Calculation Methods to Choose From:
Peng-Robinson
Redlich-Kwong-Soave
Wilson
NRTL
UNIFAC/VLE
Prausnitz Chemical Theory
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. Example Process Flowsheet
Figure : Synthesis of Methanol 3 .
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. Getting Started with COFE
Figure : Empty COFE Flowsheet

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. Adding A Stream to the Flowsheet
1. Flowsheet → Configure
2. Property Packs → TEA
3. New → Choose Model Set

4. Add Compounds
5. Insert a Stream
6. Double-Click on Stream
7. Enter Temperature, Pressure, Composition, Flow Rate
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Figure : Calculated Properties
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Figure : Property Packs
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Figure : Use of a Single Water Stream
A huge number of useful calculations can be done by using a single

stream containing, e.g., water. A flow rate must be supplied, but
for intensive properties it doesn’t matter what value is used.
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. COCO for Steam Tables
Ex: What is the specific volume of water at 250 o C and 1.9 MPa?
Ans: Just double-click on the stream, enter the parameters, and
read the properties (0.11789 m3 /kg).
Figure : Specific Volume of Water. ..(HW

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. COCO for Steam Tables
Ex: A rigid container contains 1 kg of water at 90 C. If 200 g of
the water are in the liquid phase and the rest is vapor, determine
the pressure in the tank and the volume of the tank.
Figure : HW 2, Problem 1
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. Internal Energy
Not all properties are included by default. What if we want the
internal energy of the overall system? Just click on the Flowsheet
Configuration button and add internal energy.
Figure : Modifying the Properties Table
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. Internal Energy
Now one can see overall internal energy values (e.g., HW 2
problem 2).
Figure : Overall Internal Energy in Table.

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. Unit Operations
Figure : Selecting a HEX from “Insert Unit Operation”)

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. Simple Heat Exchanger
Figure : Provide Input Parameters (Green means “Solved” or

“Complete”)
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Figure : HEX Unit Operation
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Figure : Show GUI for More Editing
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Ex: What will be the final temperature of a cool stream (1 mol/s,
300 K) after exchanging heat with a hot stream (0.2 mol/s, 350
K), assuming 100 % Efficiency?
Figure : Results of a Simple Simulation
Ans: 310 K
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. HEX with Phase Change
Ex: What will be the final temperature of a cool stream (1 mol/s,
300 K) after exchanging heat with steam (0.2 mol/s, 500 K),
assuming 100 % Efficiency?
Ans: 373 K. Why this value? . . . . . . . . . . . . . . . . . . . .

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Ans: Some water has changed into the vapor phase!
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Figure : Now with 800 K Steam
Ans: Still 373 K, but now a greater fraction of vapor
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. Practice Problem 1
It is desired to heat up a 10 mol/s stream of water (101,325 Pa,
300 K), using a ’hot’ water stream flowing at 1 mol/s. Assuming
the use of a heat exchanger with 100 % efficiency, plot the outlet
temperature of the cold stream as a function of the inlet
temperature of the hot stream from 350 to 450 K, for six values of
pressure between 100 and 800 kPa.
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. Solution
Flowsheet → Parametric Study

Choose Inputs
Choose values for From, To, Interval
Choose Output
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. Parametric Study Results Table
Figure : Parametric Study Results.
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Plot all the data using, e.g., Excel, OpenOffice Calc, Origin or
Gnuplot.
370
360
Temperature of Cold Out (K)
350
100 kPa
340 200 kPa
380 kPa
520 kPa
330 660 kPa
800 kPa
320
310
300
340 360 380 400 420 440 460 480
Temperature of Hot In (K)
Figure : Effect of Temperature and Pressure on Heat Transfer.
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. Vapor-Liquid Equilibrium Problems
Figure : MeOH-Water PX (Koretsky. Fig.

. . . 8.3)
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. Methanol and Water Composition
Figure : MeOH-Water TX (Koretsky . Fig.

. . . 8.4)
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. Azeotropes- RKS versus UNIFAC
Figure : RKS Fails
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. Azeotropes- RKS versus UNIFAC
Figure : UNIFAC/VLE Works
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. Koretsky Ex 2.4. First Law for Closed Systems.
From page 55 of Koretsky textbook:

Steam enters a turbine with mass flow rate of 10 kg/s. The
inlet pressure is 100 bar and inlet temperature is 500 C. The
outlet contains saturated steam at 1 bar. At steady-state,
calculate the power generated by the turbine in kW.
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. Koretsky Ex 2.4
Solution using COCO Simulator

Use the Expander unit operation
Use a ’test stream’ to find the temperature of saturated steam
(about 99.62 C).
Use parametric study to find the isentropic efficiency at which
that temperature is reached in the output (about 0.712)
Double-click on the expander to see the power
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. Koretsky Ex 2.4
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. Koretsky Ex 2.4
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. Koretsky Ex 2.4
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. Koretsky Ex 2.4
Answer: See the calculated Energy Generation
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. Koretsky Ex 2.10. Thermochemical Data for U and H.
From paage 68 of the textbook:

10 mol/s of liquid hexane flows into a steady-state boiler at 25 C.
It exists as a vapor at 100 C. What is the required heat input to
the heater? Take the enthalpy of vaporization at 68.8 C to be
∆hvap,68.8 = 28.88 kJ/mol (1)
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. Koretsky Ex 2.10
Solution strategy in COCO:

Use the HeaterCooler unit operation
In the HeaterCooler GUI, choose “Specify Output
Temperature”
Note: no need to look up the heat of vaporization
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. Koretsky Ex 2.10
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. Koretsky Ex 2.10
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. Koretsky Ex 4.9. Generalized Compressibility Charts.
From page 199 of the textbook:

Calculate the volume occupied by 10 kg of butane at 50 bar and
60 C using the Redlich-Kwong equation and the generalized
compressibility charts.
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. Koretsky Ex 4.9
Solution using COCO:

Solve using a single stream!
Use 10 kg/s as the basis flow rate
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. Koretsky Ex 4.9
1 mol
(0.0001 m3 /mol)( )(10 kg) = 0.019 m3 (2)
0.05812 kg
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. Koretsky Ex 7.1. Fugacity in the Vapor Phase.
From page 308 of the textbook: Determine the fugacity and the
fugacity coefficient for saturated steam at 1 atm.
Use a single stream
Which property pack to use? Compare several against the
results from the Koretsky textbook.
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. Ethanol → Isobutanol
Suppose we want to study the heat transfer associated with this

reaction:
2C2 H5 OH → C4 H10 O + H2 O (3)
From the CRC Handbook of Chemistry and Physics, one finds:
Species ∆hf ,298 , kJ/mol

C2 H5 OH -277.6
C4 H10 O -279.5
H2 O -285.8
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To predict the reaction enthalpy, we expect that
∑ ∑
∆hf ,rxn = hf ,products − hf ,reactants (4)
= (−279.5 + (−285.8)) − 2 · (−277.6) (5)
= −10.1 kJ/mol (6)
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. Chemical Reactions
Lets look at the reaction using COCO simulator (adapted example

from 4 .)
Simplest reactor is the Fixed Conversion Reactor
Build reaction pack
Specify stoichiometry
We’ll look at isothermal and adiabatic operation
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. Chemical Reactions
Several reactor models to choose from
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. Ethanol Conversion
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. Aside- Flowsheet Customization
Can choose from a variety of icons to customize your
flowsheet diagrams
Right-click on unit → Icon → Select Unit Icon
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If we use standard conditions and a flow rate of 2 mol/s of
pure ethanol, with 100 percent conversion, we get a result
close to what we predicted
Which thermodynamic model to use?
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. Thermodynamic Models
Choosing the right thermodynamic model is one of the most

important responsibilities of the engineer carrying out process
simulations. One guide, from 5 , is shown below.
5
Hill and Justice. Understand Thermodynamics to Improve Process
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Simulations (2011). .. .. .. .. .. .. .. .. .. .. .. .. .. .. .. .. .. .. .. ..
. Thermodynamic Models
Plot from 6 .
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Hill and Justice. Understand Thermodynamics to Improve Process
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Simulations (2011). .. .. .. .. .. .. .. .. .. .. .. .. .. .. .. .. .. .. .. ..

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February 26, 2015

Free Chemical Process Simulator1

Over 430 Chemicals in Standard Library for TEA

Figure : Synthesis of Methanol 3 .

Figure : Empty COFE Flowsheet

3. New → Choose Model Set

7. Enter Temperature, Pressure, Composition, Flow Rate

A huge number of useful calculations can be done by using a single

Figure : Specific Volume of Water. ..(HW

Figure : Modifying the Properties Table

Figure : Overall Internal Energy in Table.

Figure : Selecting a HEX from “Insert Unit Operation”)

Figure : Provide Input Parameters (Green means “Solved” or

Figure : Results of a Simple Simulation

Figure : Results of a Simple Simulation

Ans: 373 K. Why this value? . . . . . . . . . . . . . . . . . . . .

Figure : Results of a Simple Simulation

Ans: Some water has changed into the vapor phase!

Figure : Now with 800 K Steam

Ans: Still 373 K, but now a greater fraction of vapor

Flowsheet → Parametric Study

Figure : Parametric Study Results.

Figure : Eﬀect of Temperature and Pressure on Heat Transfer.

Figure : MeOH-Water PX (Koretsky. Fig.

Figure : MeOH-Water TX (Koretsky . Fig.

Figure : RKS Fails

Figure : UNIFAC/VLE Works

From page 55 of Koretsky textbook:

Solution using COCO Simulator

Answer: See the calculated Energy Generation

From paage 68 of the textbook:

∆hvap,68.8 = 28.88 kJ/mol (1)

Solution strategy in COCO:

From page 199 of the textbook:

Solution using COCO:

Suppose we want to study the heat transfer associated with this

Species ∆hf ,298 , kJ/mol

Lets look at the reaction using COCO simulator (adapted example

Several reactor models to choose from

Choosing the right thermodynamic model is one of the most

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