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Outline
Introduction Motivation Principles of flow sheet simulation Thermodynamic Models Examples Conclusion
Introduction
Process Flow Sheets are the language of Chemical Processes and Plants1 Modeling converts the flow sheet in to equations. Software Simulations solve the equations.
1. Seider et al (2004)
Process Modeling
Modeling
A process model is a set mathematical equations that express the behavior of the system under the various assumptions.
Examples 1) Expected travelling time from Guindy to A.C.Tech when the Chief Minister is expected to arrive Governor bungalow. 2) The rate of diffusion of a drug molecule inside blood.
Notion of a Model
This slide is taken from the lecture notes of Dr. Niket Kaisare, CH 512, IIT Madras
Classification of Models
Linear Steady State Non Linear Deterministic Lumped Parameter Non linear Model Dynamic Linear Empirical Correlations Stochastic Difference Equations Distributed Parameter Non linear Linear
This model classification is biased towards deterministic modeling in Chemical Engineering. Otherwise, one can classify models in many ways.
3) Flow diagram and the control volume (helps for step 1 and 2)
8)
Validation
Check whether the results are physically realizable. Check whether the results matches the experimental data.
Gas
yj Vv P yj F0 P0 T0
0
Feed
VL T
L
x0j
xj
FL xj
liquid
Flash Drum
1) Objectives of the model?
For a given input mixture, find out amount and concentration of outlet. Deterministic Steady state and Dynamic model
V 0 F0 ! V v Fv V L FL
Component Balance
V 0 F0 V v Fv V L FL xj yj x0 j ! av av av ML Mv M0
h0 V 0 F0 ! HV v Fv hV L FL h0 ! f1 0 j , T
h ! f 2 j , T
x , x , H ! f 3 y j , T , P
Vapor Liquid Equilibrium
y j ! f j ,T , P
x
This is very important and we will discuss this in detail.
Degrees of Freedom
Total Number of Variables
Number of variables in the system Input : Gas : Liquid :
0
3NC + 16
Degrees of Freedom
Total Number Equations
Over all Mass balance Energy Balance Component Mass Balance Mole fraction constraints (Feed, Gas and Liquid) Equilibrium Relationships (for all components) Average Molecular weight Density of Feed vapor and liquid Enthalpies of Feed, Vapor and Liquid Total Number of Equations 1 1 NC-1 3 NC 3 3 3 2NC + 13
Degrees of Freedom
Degrees of Freedom = Total Number of Variable Total number of Equations = 3NC + 16 (2NC+13) = NC + 3 Need to specify NC + 3 variables to solve this problem Feed Composition of NC-1 components Initial Pressure P0 Pressure inside the vessel P Initial Temperature T0 Initial flow rate - F0 NC-1 1 1 1 1
Dynamic Model
Unsteady State Model
0 rate rate rate rate of of of of generation/ ! - s accumulation input output disappearance
d L VL V ! V 0 F0 V v Fv V L FL dt
Dynamic Model
Component Balance
V L x jVL d M av L dt
V F ! 0 0 x V v Fv y V L FL x 0j j j av av av M0 Mv ML
Energy Balance
d L V L h V ! h0 V 0 F0 HV v Fv hV L FL dt
Thermodynamic Models
Equilibrium Relationship
In addition to Mass and Energy balance we need thermodynamic relationship (VLE) Several Thermodynamic models are available to generate equilibrium relationship between vapor and liquid phase. Wrong selection of thermodynamic will result in a poor estimation of output variables. The problem is further complicated when there are several operations happening.
Mixture
K Model
yi ! Kxi
No universal model to predict the values of K. Different mixture have different dominant behavior. Different models have been developed to predict the values of K of a mixture based on it s dominant behavior. VLE for a mixture of water and Ethanol is dominated by the liquid phase behavior, while the mixture of hexane and propane dominated by vapor.
Determination of K
yi K i Pi !K ! xi Ji P
Sat
Generalized VLE relation ship For Ideal mixture Ki = Pisat / P(T) Activity Coefficient Fugacity Coefficient Not all the mixtures of Ideal Need to determine Activity coefficient and fugacity coefficients for a given mixture. Based on the behavior the mixture, one should use the appropriate thermodynamic model
Thermodynamic Models
Equation of State (PVT relationship) Approach Ideal gas - Light gases (at low pressure and high temperature) Real gas Compressibility factor Combustion gases, alkane mixtures Cubic Equation of state - Van der Waals Redlich-Kwong Soave-Redlich-Kwong (Petroleum) Peng Robinson (Hydro Carbons)
Thermodynamic Models
Activity Coefficient Models Based on the thermodynamic constraint on the liquid Based on the Excess Gibbs free energy of a mixture. Includes the binary interaction parameter. Examples (Commonly used) NTRL (BIP) UNIFAC & UNIQUAC NRTL
Comparison of Models
Activity coefficient(BIP)
NRTL Wilson
Ideal gas + Polar liquid Water + Organics Dissimilar Hydrocarbons(Benzen e and cyclohexnane Ideal gas + Polar liquid Mineral acids and water Dissimilar organics (Ester and alcohols) Aqueous Electrolyte Water + Acid, base or solids
Predictive Activity
UNIFAC UNIQUAC
Electrolyte
NRTL
Validation
Example - 1
Problem Statement A liquid mixture of 25 mol % n pentane, 45 mol % n-hexane and 30 mol % n-heptane, initially at 69 deg C and a high pressure, is partially vaporized by isothermally lowering the pressure to 1 bar. Find the relative amounts of vapor and liquid in equilibrium and their components.
Solution
Assumptions - Ideal mixture , yi /xi = Pivap /P - Vapor pressure can be determined using Antonie equation (ln(Psat )= A B/(T + C))
P5vap ! 2.721 bar, P6vap ! 1.024 bar & P7vap ! 0.389 bar
Solution
Constraint on the Mole fractions
x5 x6 x7 ! 1 y5 y6 y7 ! 1
Component Balances
x5 L y5V ! 0.25 x6 L y6V ! 0.45 x7 L y7V ! 0.30
What if
The Mixture is non ideal - Need to use an appropriate thermodynamic model - May need to solve non linear algebraic equations ( Especially EOS method) - Developing an appropriate Numerical Method is very important - Convergence is critical. - Need to write your own software code to solve the problem.
What if
If your unit (Flash vessel) is connected to other units -You are required to do the mass balance for over all system - Not an easy task - Need to write a big & generalized code - You are required to replace one unit - Generalized code may not work.
Process Simulators
Steady State Simulators ASPEN Plus, (We will study this alone in this work shop) ASPEN Hysys, HYSYS UNISIM(Honeywell), Pro II (Simulation Sciences) Dynamic Simulation ASPEN dynamics HYSIS Batch Processes BATCH Plus SUPERPRO Designer.
How to Start
Any Process Simulators does not model the process for you. You should know how to solve the problem. You Should know what thermodynamic model should be used. Simulator will generate equations based on how to you define the problem and then solve them. Using the instructions manual start with a simple problem (For example Flash vessel). Once you start solving the problem, you will learn all the available software features.
User Interface
Equipment Choices
Setting up a Simulation
Input Flow Stream Click on this and drag to the main window Separators is checked
Flash Drum
Click on any stream, you will get the below data browser window
Can see the component Window & Click on the space indicated
You can see the new space for the next component. Repeat the same procedure.
Base Method Type of Thermodynamic Model that you think is the best
Flash conditions
Simulation is Completed
Click on Results and Summary, then Streams ( You can also generate the output summary).
Change the thermodynamic model and check whether the results are changing!!
Conclusion
A complex flow sheet can also be made and simulated as we have learned. Good modeling skill and basic knowledge in Simulations would be recommended to use ASPEN Plus. Before using ASPEN, it is recommended to simulate a simple flow sheet using your own code (Matlab).
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