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Fast Solution for Large-Scale 2-D Convection-DiffusionRatings: (0)|Views: 4|Likes: 0

Published by iMiklae

2-D convection-diffusion, reacting flows in a single channel of catalytic

monoliths are investigated. The fluid dynamics are modelled by a steady

state, boundary-layer equations, which is a large system of parabolic partial differential

equations (PDEs) with nonlinear boundary conditions arising from the coupling

between the gas-phase and surface processes. The chemical processes are

modelled using detailed chemistry. The PDEs are semi-discretized by a method of

lines leading to a large-scale, structured differential algebraic equations (DAEs).

The DAEs are solved using a tailored BDF code. We exploit the structure of

the Jacobian and freeze the diffusion coefficients during approximation of Jacobian

by the finite difference. By applying our approach, the computation times

have been reduced by a factor of 4 to 10 and more depending on the particular

problem.

monoliths are investigated. The fluid dynamics are modelled by a steady

state, boundary-layer equations, which is a large system of parabolic partial differential

equations (PDEs) with nonlinear boundary conditions arising from the coupling

between the gas-phase and surface processes. The chemical processes are

modelled using detailed chemistry. The PDEs are semi-discretized by a method of

lines leading to a large-scale, structured differential algebraic equations (DAEs).

The DAEs are solved using a tailored BDF code. We exploit the structure of

the Jacobian and freeze the diffusion coefficients during approximation of Jacobian

by the finite difference. By applying our approach, the computation times

have been reduced by a factor of 4 to 10 and more depending on the particular

problem.

2-D convection-diffusion, reacting flows in a single channel of catalytic

monoliths are investigated. The fluid dynamics are modelled by a steady

state, boundary-layer equations, which is a large system of parabolic partial differential

equations (PDEs) with nonlinear boundary conditions arising from the coupling

between the gas-phase and surface processes. The chemical processes are

modelled using detailed chemistry. The PDEs are semi-discretized by a method of

lines leading to a large-scale, structured differential algebraic equations (DAEs).

The DAEs are solved using a tailored BDF code. We exploit the structure of

the Jacobian and freeze the diffusion coefficients during approximation of Jacobian

by the finite difference. By applying our approach, the computation times

have been reduced by a factor of 4 to 10 and more depending on the particular

problem.

monoliths are investigated. The fluid dynamics are modelled by a steady

state, boundary-layer equations, which is a large system of parabolic partial differential

equations (PDEs) with nonlinear boundary conditions arising from the coupling

between the gas-phase and surface processes. The chemical processes are

modelled using detailed chemistry. The PDEs are semi-discretized by a method of

lines leading to a large-scale, structured differential algebraic equations (DAEs).

The DAEs are solved using a tailored BDF code. We exploit the structure of

the Jacobian and freeze the diffusion coefficients during approximation of Jacobian

by the finite difference. By applying our approach, the computation times

have been reduced by a factor of 4 to 10 and more depending on the particular

problem.

See more

See less

https://www.scribd.com/doc/115124315/Fast-Solution-for-Large-Scale-2-D-Convection-Diffusion

12/04/2012

text

original

Fast Solution for Large-Scale 2-D Convection-Diffusion,Reacting Flows

Hoang Duc Minh

1

, Hans Georg Bock

2

, Steffen Tischer

1

, and Olaf Deutschmann

1

,

1

Institute for Chemical Technology and Polymer ChemistryUniversity of Karlsruhe (TH)Engesserstr. 20, D-76131 Karlsruhe, Germany

hoang.minh@kit.edu

2

Interdisciplinary Center for Scientiﬁc Computing (IWR)University of Heidelberg, Germany

Abstract.

2-D convection-diffusion, reacting ﬂows in a single channel of cat-alytic monoliths are investigated. The ﬂuid dynamics are modelled by a steadystate,boundary-layer equations, whichisalargesystemofparabolicpartialdiffer-ential equations (PDEs)with nonlinear boundary conditions arising from the cou-pling between the gas-phase and surface processes. The chemical processes aremodelled using detailedchemistry. ThePDEsaresemi-discretized byamethod of lines leading to a large-scale, structured differential algebraic equations (DAEs).The DAEs are solved using a tailored BDF code. We exploit the structure of the Jacobian and freeze the diffusion coefﬁcients during approximation of Jaco-bian by the ﬁnite difference. By applying our approach, the computation timeshave been reduced by a factor of 4 to 10 and more depending on the particularproblem.

1 Introduction

Theoretical analysis and simulation of complicated processes in catalytic monolithswidely used in industries, are currently active research topics. The aim of this work ismodelinganddevelopingrobustnumericalmethodsforsimulationofphysical-chemicalprocesses in a single channel, as a ﬁrst step to study the complex ones in the wholecatalytic monoliths. Earlier investigations can be found in [1,2,3,4]. Boundary layertheory is applied for approximation of the ﬂow ﬁeld. The Navier-Stokes equations aresimpliﬁed to get a system of large-scale parabolic partial differential equations (PDEs).For simplicity of presentation without lost of generalization, we limit our discusion of reacting ﬂows without surface processes—no catalyst on the surface.Thispaperis organizedas follows.Themathematicalmodelusingtheboundarylayerequations are stated in Section2. In Section3,numerical methods are discussed. Some
computational experiments are given in Section4.The paper concludes in Section5
with a summary of the obtained results and discussion of further work.

Wewould liketothank Dr.LubaMaier, Institutefor Chemical Technology and PolymerChem-istry, University of Karlsruhe for supplying the reaction mechanisms and helpful discussions.

Springer-Verlag Berlin Heidelberg 2008

1122 H.D. Minh et al.

2 Mathematical Model

2.1 Modeling the Fluid Dynamical Process

To model ﬂows in a channel, one can employ the boundary layer equations which aresimpliﬁed from the Navier-Stokes equations. Since our considered channel is an ax-isymmetrical cylinder, we assume a simpliﬁcation that the investigated ﬂow in it is alsoaxisymmetrical, which can be described by two spatial coordinates, namely the axialone

z

and and the radial one

r

. By applying von Mises transformation

ψ

=

r

0

ρur

dr

,

where

ψ

is stream variable and

u

is axial velocity, there arises the following equationsystem, which we use for modeling reactive ﬂow in a channel of monoliths [5].Momentum:

ρu∂u∂z

+

∂pdz

=

ρu∂ ∂ψ

ρuμr

2

∂u∂ψ

,

(1)

∂p∂ψ

= 0

.

(2)Energy:

ρuc

p

∂T ∂z

=

ρu∂ ∂ψ

ρuλr

2

∂T ∂ψ

−

N

g

k

=1

˙

ω

k

W

k

h

k

−

ρur

N

g

k

=1

J

kr

c

p

k

∂T ∂ψ.

(3)Species:

ρu∂Y

k

∂z

= ˙

ω

k

W

k

−

ρu∂ ∂ψ

(

rJ

kr

)

,

(

k

= 1

,...,N

g

)

.

(4)State:

p

=

ρRT W .

(5)Where

z

and

r

are the cylindrical coordinates,

u

and

v

are the axial and radial com-ponents of the velocity vector,

p

is the pressure,

T

is the temperature,

Y

k

is the massfraction of the

k

th species,

μ

is the viscosity,

ρ

is the mass density,

c

p

is the heat capac-ity of the mixture,

λ

is the thermal conductivity of the mixture,

c

p

k

is the speciﬁc heatcapacity of the

k

th species,

N

g

is the total number of gas phase species,

K

g

is the totalnumber of elementary reactions,

J

kr

is the radial component of mass ﬂux vector of the

k

th species,

˙

ω

k

is the rate of production of the

k

th species by the gas phase reactions,

h

k

is the speciﬁc heat enthalpyof the

k

th species,

W

k

is the molecularweight of the

k

thspecies,

W

is the mixture mean molecular weight, and

R

is the universal gas constant.

Fast Solution for Large-Scale 2-D Convection-Diffusion, Reacting Flows 1123

The diffusion mass ﬂux

J

kr

J

kr

=

−

D

m

k

W

k

W ρ

2

ur∂X

k

∂ψ

−

D

T

k

ρurT ∂T ∂ψ,

(6)where

D

m

k

and

D

T

k

are diffusion coefﬁcients. The effective diffusion coefﬁcient

D

m

k

of the

k

th species into a mixture is approximated by the following mixture-averageddiffusion coefﬁcient formula (see e.g., [1],[6] and [7])

D

m

k

=1

−

Y

k

N

g

i

=1

,j

=

k

X

k

/D

ik

,

(7)where

Y

k

and

X

k

are the mass fraction and the mole fraction of the

k

th species, and

D

ik

is the binary diffusion coefﬁcients. The binary diffusion coefﬁcients

D

ik

is alsoestimated based on the logarithm of its value, which is evaluated by the fourth-orderpolynomial of the logarithm of the temperature

ln

D

ik

=

d

1

,ik

+

d

2

,ik

ln

T

+

d

3

,ik

(ln

T

)

2

+

d

4

,ik

(ln

T

)

3

+

d

5

,ik

(ln

T

)

4

−

ln

p,

where

p

is the pressure and

d

l,ik

are the coefﬁcients of the ﬁtted polynomial of thebinary diffusion coefﬁcients.As mass fraction,

Y

k

must satisfy

0

≤

Y

k

≤

1 (

k

= 1

,...,N

g

)

,

N

g

k

=1

Y

k

= 1

.

(8)The relation between

ψ

and

r

will be treated later in the differential form

0 =

∂r

2

∂ψ

−

2

ρu.

(9)

2.2 Modeling the Chemical Process

To model the chemical kinetics of moving gas mixture, we use the detailed chemistrydescribing elementary reactions on molecular level (see, e.g., [8,9] for more details).The rate of production

˙

ω

k

of

k

˙

ω

k

=

K

g

i

=1

v

ki

k

f

i

N

g

j

=1

[

X

j

]

v

ji

(

k

= 1

,...,N

g

)

,

where

K

g

: the total number of elementary reactions,

N

g

: the total number of gas phase species,

v

ki

: the stoichiometric coefﬁcient of the

k

th speciesin the

i

th reaction at the

left

side,

v

ki

: the stoichiometric coefﬁcient of the

k

th speciesin the

i

th reaction at the

right

side,

v

ki

:

=

v

ki

−

v

ki

,

[

X

j

]

: the concentration of the

j

th species,

k

fi

: the forward rate coefﬁcient of the

i

th reaction.

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