Mathematical Modeling

CSTR Example

Develop a Dynamic Model

Draw a schematic diagram, labeling process variables
List all assumptions
Classify Problem

Time Dependence Only

ODE: Ordinary differential equations

DAE: Differential algebraic equations

Time and Spatial Dependence

PDE: Partial differential equations

PDAE: Partial differential algebraic equations

Write dynamic balances (mass, species, energy)

Other relations (thermo, reactions, geometry, etc.)
Degrees of freedom

Simplify

Does # of eqns = # of unknowns?

Balances
Total Mass Balance:
dm d V

m i m j
dt
dt
i inlet
j outlet

Species Mole Balance:

dnA d c AV

c Ai qi c Aj q j rAV
dt
dt
i inlet
j outlet

Total Energy Balance:

d [ C pV (T Tref )]
dt

m C
i

i:inlet

(Ti Tref )

m C
j

j:outlet

(T j Tref ) Q Ws

Process Diagram
Feed

Inputs
States

Cooling Jacket

Tc
CA
T

Reaction
A
B
Product

Assumptions
1. Liquid-only system
2. Constant volume (tight
level control)
3. First Order Reaction
4. No Jacket Temperature
Dynamics
5. Negligible Heat Input from
Stirring
6. Constant Density

Process Information
Manipulated Variables
Tc = 270
Disturbances
q = 100
V = 100
rho = 1000
Cp = .239
mdelH = 5e4
EoverR = 8750
k0 = 7.2e10
UA = 5e4
Caf = 1
Tf = 350
Differential States
Ca = 0.9
T = 305

Temperature of cooling jacket (K)

Volumetric Flowrate (m^3/sec)
Volume of CSTR (m^3)
Density of A-B Mixture (kg/m^3)
Heat capacity of A-B Mixture (J/kg-K)
Heat of reaction for A->B (J/mol)
EoverR = E/R = Activation energy (J/mol) / Universal Gas Constant
(8.31451 J/mol-K)
Pre-exponential factor (1/min)

UA = U * A = Overall Heat Transfer (W/m^2-K) / Area (m^2)

Feed Concentration (mol/m^3)
Feed Temperature (K)
Concentration of A in CSTR (mol/m^3)
Temperature in CSTR (K)

Model Equations
Species Mole Balance for Component A

dnA d c AV

c Ai qi c Aj q j rAV
dt
dt
i inlet
j outlet

dc A
c A.in q c A q rAV
dt

Energy Balance

d [ C pV (T Tref )]
dt

C pV

m C
i

(Ti Tref )

i:inlet

m C
j

j:outlet

dT
C p q (Tin T ) rA H r UA(T TC )
dt

Other Equation(s): Reaction Rate

E
rA k0 c A exp(
)
RT

(T j Tref ) Q Ws

Degrees of Freedom
Number of Variables

cA

rA

Number of Equations

dc A
V
c A.in q c A q rAV
dt
C pV

dT
C p q (Tin T ) rA H r UA(T TC )
dt

E
rA k0 c A exp(
)
RT

N DOF NVariables N Equations

Simplify
Variables

cA

rA

Equations

Substitute

E
rA k0 c A exp(
)
RT

dc A
V
c A.in q c A q rAV
dt
C pV

dT
C p q (Tin T ) rA H r UA(T TC )
dt

Simulate: Doublet Test

275
270

270
265

Stability Analysis
Tc = 303.2 K

Tc = 303.3 K

Model-Based Control
How does the controller achieve 380 K when manual
control to 335 K appeared to cause run-away reaction?

SP = 380 K