Department of Biochemical

and Chemical Engineering

Dynamic simulation

Sven Wegerhoff
Room: G2-3.28
Phone: 5142
Prof. Engell

Katja Pelz
Room: G2-5.10 a
Phone: 5165

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Dynamic Simulation

Dynamic Simulation
Part V:
PDEs in gPROMS

Many processes in chemical

engineering are described by
parameter systems
y
distributed p

Example: axial heat transfer

in adiabatic plug flow

Describes the spatial variation of

the states within the system
Partial differential equations
q
cf. Lecture Dynamic Models

Examples

T(t,z=0)
(
)

T(t,z=L)
(
)

T
T
k z 2T
u

t
z F cP z 2

W
Wave
equation
ti

Diffusion

Needed to solve a PDE

Dynamic plug flow reactor

Initial conditions (t = 0)

Heat transfer

(Boundaries (z = 0 and z = L))

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Motivation

Recap PDEs

A PDE is numerically solved by

transforming the PDE into a system of
ODEs

Spatial coordinate is discretized in N+1

discretization points
Partial derivatives are approximated at
the discretization points

Common used algorithm

Backward, forward
Backward
forward, centered difference
methods
x xi 1 (t ) xi (t )
Backward dif
ference method: t
h

x3 (t , z )

x 4 (t , z )

x1 (t , z )

Idea:

x(t , z )

x2 (t , z )

x(t , z )
x0 (t , z )
z0

z1

z2

z3

z4

Example:

x
x

, x( z 0, t ) 2, x( z , t 0) 0
t
z

x1
1 1 0 x1 1 2


h 1 1 x2 h 0
t x2
D

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Axial heat transfer in a tube

1) Create a new model HeatTransferTube

HeatTransferTube
2) Specify all parameters in the model
3) Implement these parameters in
gPROMS

T(t,z=0)

T(t,z=L)

T
T
2T
F cP
u
kz 2
t
z
z

T (t , z 0) Tin
PARAMETER
c_p
AS
k_z
AS
Rho_F
AS
TubeLength AS
TubeRadius AS

REAL
REAL
REAL
REAL
REAL

kz

T
z

0
z L

T (t 0, z ) T0

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First task

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Distribution domain

In our example, the temperature

T varies with time and axial position

Distribution domain defines an

additional dimension of the system
system. In
our example, the axial domain of the
Temperature T.

General syntax
DISTRIBUTION_DOMAIN
Domain AS [xmin : xmax]

T(t,z=0)

T(t,z=L)

T
T
k z 2T
u

t
z F cP z 2
T (t , z 0) Tin
T
z

0,

T (t 0, z ) T0

z L

In our example
DISTRIBUTION_DOMAIN
Axial AS [0 : TubeLength]

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T f (t , z )

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Variables which do not depend on

the spatial variation of the new
g
domain are defined as usual,, e.g.
Variable AS VariableType

T(t,z=0)

T
T
k z 2T
u

t
z F cP z 2

In our example
T_in AS Temperature

Variables which depend on the

spatial variation are defined as
follows

T(t,z=L)

Task
Define all variables and implement
these variables in gPROMS

Variable AS DISTRIBUTION(DOMAIN,) OF VariableType

In our example:
T AS DISTRIBUTION(Axial) OF Temperature

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Variable

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Interval

Mathematical
notation

Interpretation

gPROMS
notation

Closed

[0,L]

z [0, L] 0 z L

0:L

Left-open/Right-closed

(0,L]

z (0, L] 0 z L

0|+ : L

Right open/Left closed

Right-open/Left-closed

[0 L)
[0,L)

z [0, L) 0 z L

0 : L|L|

Open

(0,L)

z (0, L) 0 z L

0|+ : L|-

Example: dispersion in a tube

z=0

z=L

Open

z=0

z=L

Right-open/
Left-closed
Left
closed

z=0

z=L

z=0

Left-open/
Right-closed
Right
closed

z=L

Closed

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Definition of intervals in gPROMS

Implementation of partial derivations

Partial derivations are implemented in gPROMS by the PARTIAL operator
Only exception is the time derivation:

dT
T
or
t
dt

$T
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For derivations of 1st order: PARTIAL (Variable,DistributionDomain)

T
z

PARTIAL(T,Axial)
( ,
)

(uc)
z

T
kr

z z

PARTIAL(u*c,Axial)
PARTIAL(u
c,Axial)

PARTIAL(k_r*PARTIAL(T,Axial),Axial)

Partial derivation of higher order

In principle the same as for partial derivations of 1st order
PARTIAL(Variable,DistributionDomain,DistributionDomain,)
2T
z 2
3T
z 3
2 (uc )
z 2
2T
zr

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PARTIAL(T,Axial,Axial)
PARTIAL(T,Axial,Axial,Axial)
PARTIAL(u*c,Axial,Axial)
(u c, a , a )
PARTIAL(T,Axial,Radial)

Boundary
To solve a PDE, initial conditions and
boundary conditions are needed

In BOUNDARY the corresponding

boundary conditions are defined

TWall
z

T(t,z=0)
L

Syntax:

T
T
k z 2T
u

t
z F cP z 2
T (t , z 0) Tin

Variable(index) = BoundaryCondition;
In our example:
BOUNDARY
#z=0
T(0) = T_in;
T i
#z=L
-k_z*PARTIAL(T(RopeLength),Axial) = 0;

T(t,z=L)

k z T
T
F cP z

0
z L

T (t 0, z ) T0

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A PDE is implemented in the discretized form

for each domain
x(t , z )

x3 (t , z )

Syntax:
FOR z:=z_min TO z_max DO

x 4 (t , z )

x1 (t , z )

FOR y:=y_min TO y_max DO

x 2 (t , z )

FOR
Equation
END
END

x(t , z )
x0 (t , z )

END

In our example

T
T
k z 2T
u

t
z F cP z 2

z0

z1

z2

z3

z4

EQUATION
FOR z:=0|+ TO RopeLength|- DO
$T(z) = -u*PARTIAL(T(z),Axial)+k_z/(Rho_F*c_p)*PARTIAL(T(z),Axial,Axial);
END

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Equation

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Task:
Create a new
process
Set the unit
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PROCESS

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SET
Additionally to the numerical values of the parameters, the discretization method
has to be defined in the SET section

Syntax:
y
Domain := [[Numerical method , Order,, Elements];
];
Types of discretization methods

Numerical method

gPROMS

Order

Centered finite difference method

CDFM

2,4,6

Backward finite difference method

BDFM

1,2

Forward difference method

FFDM

1,2
,

Orthogonal collocation on finite elements method

OCFEM

2,3,4

p with using
g the backward finite difference method with order 1 and 20 elements
In our example
SET

Axial
a := [[BDFM , 1,, 20];
0];

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Parameter values

Parameter

Value

1000 kg/m3

5m

kz

0 58 W/(mK)
0.58

cp,F

4200 J/mol

Discretization method:
Backward finite difference method with order 1 and 15 elements (=N)

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Numerical values of the model

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Variable
Value

TIn
25C
25
C

u
0.5 m/s

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Assign

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INITIAL
The initial condition, the
condition at t = t0, has to be
defined for the whole domain
domain,
i.e. in our example

TWall
z

T(t,z=0)

T(t,z=L)

INITIAL
WITHIN HT DO
FOR z:= 0|+ TO TubeLength|- DO
T(z) = 10;
END
END

T
T
k z 2T
u

t
z F cP z 2
T (t , z 0) Tin

k z T
T
F cP z

0
z L

T (t 0, z ) 10C

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