Advanced Process Simulation: U U C DX Du U C DX D

Advanced Process Simulation
Methods of Weighted Residuals

Redhouane Henda
Department of Chemical Engineering
Lund University, Lund, Sweden
Nov. 13-16, 2006
R. Henda

Background
Reduces domain dimensions
Approximates solution by trial function
Trial function form is specified but has adjustable coefs.
Trial function chosen so as to satisfy BCs
For efficiency trial functions are linearly independent!
Residual (distance between exact and approximated
solns.) made zero
Example:
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d
du
(c(u ) ) = 0;
dx
dx
u (0) = 0; u (1) = 1
c(u ) = 1 + u

Background
1. Choose trial function and expand trial solution...
Polynomial of order (N+1)
Trial function
N +1
u N ( x) =
ci x i
i =0
2. Fit BCs to trial solution

u N ( 0) = 0 c 0 = 0
N +1
u N (1) = 1
N +1
ci = 1 c1 = 1
i =1
i=2
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Background
Trial solution becomes
N +1
u N ( x) = x +
c (x
i
x)
i =2
u N ( x) = x +
A (x
i
i +1
x)
i =1
3. Substitute trial solution into original ODE and generate

residual
R( x, u N ) = (u N' ) 2 + (1 + u N )u "N
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Background
4. Make residual zero
w i R ( x , u N ) dx = 0
D: x [0,1]; i =1,..., N
N algebraic eqns. c2, c3,..., cN+1
5. Choose weighing factors wi

Galerkin
Collocation
wi ( x) = ( x xi ) displaced Dirac delta
wi ( x) = ui ( x)
x = xi (0) = 1; x xi ( 0) = 0
wi ( x) R ( x, u N ) dx = R (xi , u N ) = 0
R ( x , u N ) dx = 0
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Collocation
[ (u N' ) 2 + (1 + u N )u "N ]
[ (1 +
xj
=0
Ai [(i + 1) x i 1]) 2 + (1 + [ x +
i =1
Ai ( x i +1 x)])
i =1
A (i + 1) i x
i 1
i =1
]x j = 0
One-point collocation: N = 1, x1 = 1/2 , = 1

R ( x , u 1 ) = 2 A1 {1 + [ x + A1 ( x 2 x )]} + [1 + A1 ( 2 x 1 )] 2
A12
+ 3 A1 + 1 = 0
2
A1 = 0 . 3166
u1 = x 0.3166( x 2 x )
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Solution
6

Galerkin
w1(x)
1
(x
x ){( 1 + x + A1 ( x 2 x )) 2 A1 + (1 + A1 ( 2 x 1 )) 2 } dx = 0
A1 = 0 . 326
Solution
u1 = x 0.326 ( x 2 x )
u = 1 + (1 + 3 x) 0.5
Exact Solution
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Comparison:
Collocation-Galerkin-Exact
(excellent!)
0.8
0.6
0.4
0.2
0
0
0.2
0.4
0.6
0.8
Nonlinear problems are more challenging! Dependence on

form of trial function and collocation points
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Orthogonal Collocation
Choice of collocation points is critical should not be
arbitrary in realistic problems
Trial functions are sets of orthogonal polynomials
Collocation points are roots of such polynomials
Basic property of orthogonal polynomials on [a, b]
b
w(x)P
( x ) Pm ( x ) dx = 0
when n m
Pn is orthogonal on [a, b]
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Common forms of orthogonal polynomials
Pbs. without symmetry
Legendre Polynomials
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Pbs. with symmetry
Jacobi Polynomials
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With symmetry
x [0, 1]
Pb. Solution is symmetric about x = 0 (dy/dx)x=0 = 0
If we assume Dirichlet type BC
Express trial solution in terms of x2
N
y ( x) = y ( x = 1) + (1 x )
2
a P
i i 1 ( x )
(1)
i =1
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With symmetry
Choose Pn(x) that satisfies
1
w(x)P
( x ) Pm ( x ) x a 1 dx = 0
(2)
when n m
Pn is set of Jacobi polynomials

a is specific for Pb. Geometry: a =
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1 Planar
2 Cylindrical
3 Spherical
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With symmetry
w( x) = x (1 x)
( , ) = (0,0) or
( , ) = (1,1)
Pn(x) = 0 roots of Jacobi

polynomials locus of collocation
points xj. For (, ) doublet above
roots tabulated
Notice y(x) = y(1) @ x = 1 and
y(x) = 0 @ x = 0 (built-in)
N interior collocation points xj (known)
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With symmetry
Force differential equation to be satisfied at collocation
points xj
For convenience rewrite (1) as
N +1
y ( x) =
d x
2i 2
i =1
at x j : y ( x j ) =
N +1
(Even orders)
2i 2
j
di
i =1
Vectorial form
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y =
Q
d
(N+1) (N+1)(N+1) (N+1)
14

With symmetry
dy
|x =
dx j
N +1
(2i 2) x
2i 3
j
di
i =1
dy/dx = C d = C Q-1 y
=A y
d2y
dx
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N +1
|x j =
(2i 2)(2i 3) x
2i 4
j
di
i =1
d2y/dx2 = D d = D Q-1 y
=B y
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With symmetry
Example:
y
= 2 y
t
In 1D, spherical system

IC: y(x, 0) = 0
BCs: y ( x = 1)= 1 and y/x = 0 @ x = 0
w(x) = 1
Keep the nabla operator unexpanded!
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16

Without symmetry
x [0, 1]
Express trial solution in even and odd terms of x
N
y ( x) = b + cx + x(1 x)
a P
i i 1 ( x )
(1)
i =1
Pn is a set of Legendre polynomials

Choose Pn(x) that satisfy
1
w(x)P
0
( x ) Pm ( x ) x a 1 dx = 0
when n m
(2)
When w(x) = 1 Pn are shifted Legendre polynomials

17
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Without symmetry
Roots of S-Legendre polynomials locus of collocation points
xj (also tabulated)
b and c chosen to satisfy BCs
N +1
For convenience rewrite (1) as
y ( x) =
d x
i 1
i =0
Collocation matrices obtained in similar way as in symmetric

case
Expand the nabla operator!
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18

On elements
In case of Pbs. with very steep gradients divide domain
D ([0,1]) into a number of elements, NE.
Domain D
x=0
x1
x2
xk
x=1
xk+1
xN+1 xN+2
x1 x2
Use orthogonal collocation on each element (rather than

one polynomial over entire D)
New independent var.
s = (x-xk)/(xk+1 xk) s [0,1]

19
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On elements
Continuity of dependent var. and its first partial at element
ends
y Nk +12 = y1k & dy | = dy | +
dx xk dx xk
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20
10

Course Structure
Introduction to Process Simulation
Finite Elements: Distr. Systems
Methods of Weighted Residuals:

Distr. Systems
Tutorial I
Simulation of Steady-State Distr. Systems
Solvers for Large Steady-State Pbs.

Tutorial II
Finite Differences: Distr. Systems
Tutorial III
Advanced Approximations
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Course Projects
21
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Advanced Process Simulation: U U C DX Du U C DX D

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Advanced Process Simulation

Methods of Weighted Residuals