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Tore Haug-Warberg
Bjrn Tore Lvfall
Author address:
D EPARTMENT OF C HEMICAL E NGINEERING , N ORWEGIAN U NIVERSITY
T ECHNOLOGY , N-7491 T RONDHEIM
(PDLO DGGUHVV: tore.haug-warberg@chemeng.ntnu.no
85/: http://www.nt.ntnu.no/haugwarb

OF

S CIENCE

AND

A BSTRACT.

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12

Chapter 1. Root Surface anonymous

13

Chapter 2. Patch Helmholtz anonymous

14

Chapter 3. Patch StandardState anonymous

15

Chapter 4. Chain EquationOfState anonymous

16

Chapter 5. Chain EquationOfState anonymous

17

Chapter 6. Patch ModTVN pr


1. Slot a
2. Slot mfac

18
21
22

Chapter 7. Patch ModTVN_ideal idealgas

23

Chapter 8. Patch MuT_cp poly3

25

Chapter 9. Patch MuT_hs h0

27

Chapter 10.

Chain MuT_hs s0

28

Chapter 11.

Patch MuT_cp poly3

29

Chapter 12.

Patch MuT_hg h0

31

Chapter 13.

Chain MuT_hg g0

32

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<thermo class="Surface"
tag="NOx"
fun="anonymous"
cmp="NITRIC OXIDENITROUS OXIDENITROGEN DIOXIDE"
cid="0,1,2"
file="misc.xml"
dir="d:/thextron/ruby"
did="45534b01"
keys="">
<push class="Helmholtz"
tag="fl"
fun="anonymous"
cmp="NITRIC OXIDENITROUS OXIDENITROGEN DIOXIDE"
cid="0,1,2"
file="misc.xml"
dir="d:/thextron/ruby"
did="37369aea"
keys="">
<push class="StandardState"
tag="fl"
fun="anonymous"
cmp="NITRIC OXIDENITROUS OXIDENITROGEN DIOXIDE"
cid="0,1,2"
file="misc.xml"
dir="d:/thextron/ruby"
did="81c7bd82"
keys="">
<patch class="Array"
length="2">
<push class="MuT_cp"
tag="ig"
fun="poly3"
cmp="NITRIC OXIDE"
cid="0"
file="Reid-Prausnitz-Sherwood-1977.xml"
dir="d:/thextron/ruby"
did="e8b4f56c"
keys="c,tmax,tmin,t0">
<push class="MuT_hg"
tag="ig"
fun="h0"
cmp="NITRIC OXIDE"
cid="0"
file="Reid-Prausnitz-Poling-1987.xml"
dir="d:/thextron/ruby"
did="9ce05553"
keys="h0,t0">
<chain class="MuT_hg"
tag="ig"
fun="g0"

cmp="NITRIC OXIDE"
cid="0"
file="DIPPR-1996.xml"
dir="d:/thextron/ruby"
did="60b38ade"
keys="g0,t0"/>
</push>
</push>
<push class="MuT_cp"
tag="ig"
fun="poly3"
cmp="NITROUS OXIDENITROGEN DIOXIDE"
cid="1,2"
file="Reid-Prausnitz-Sherwood-1977.xml"
dir="d:/thextron/ruby"
did="7924519a"
keys="c,tmax,tmin,t0">
<push class="MuT_hs"
tag="ig"
fun="h0"
cmp="NITROUS OXIDENITROGEN DIOXIDE"
cid="0,1"
file="Reid-Prausnitz-Poling-1987.xml"
dir="d:/thextron/ruby"
did="00f05ea0"
keys="h0">
<chain class="MuT_hs"
tag="ig"
fun="s0"
cmp="NITROUS OXIDENITROGEN DIOXIDE"
cid="0,1"
file="DIPPR-1996.xml"
dir="d:/thextron/ruby"
did="97d246d2"
keys="s0"/>
</push>
</push>
</patch>
<chain class="EquationOfState"
tag="fl"
fun="anonymous"
cmp="NITRIC OXIDENITROUS OXIDENITROGEN DIOXIDE"
cid="0,1,2"
file="misc.xml"
dir="d:/thextron/ruby"
did="f531f2db"
keys="">
<push class="ModTVN_ideal"
tag="gas"
fun="idealgas"

cmp="NITRIC OXIDENITROUS OXIDENITROGEN DIOXIDE"


cid="0,1,2"
file="misc.xml"
dir="d:/thextron/ruby"
did="1288d9e5"
keys="p0,x0,rgas"/>
<chain class="EquationOfState"
tag="fl"
fun="anonymous"
cmp="NITRIC OXIDENITROUS OXIDENITROGEN DIOXIDE"
cid="0,1,2"
file="misc.xml"
dir="d:/thextron/ruby"
did="f531f2db"
keys="">
<push class="ModTVN"
tag="fl"
fun="pr"
cmp="NITRIC OXIDENITROUS OXIDENITROGEN DIOXIDE"
cid="0,1,2"
file="Reid-Prausnitz-Poling-1987.xml"
dir="d:/thextron/ruby"
did="fd18d4ff"
keys="tc,omegb,pc,d1,rgas,d2">
<update class="Function"
tag="fl"
fun="pr"
slots="a"
file="Reid-Prausnitz-Poling-1987.xml"
dir="d:/thextron/ruby"
did="fd18d4ff"
keys="tc,omegb,pc,d1,rgas,d2">
<array class="Array">
<push class="Function"
tag="a"
fun="a_soave"
slots="mfac"
file="Reid-Prausnitz-Poling-1987.xml"
dir="d:/thextron/ruby"
did="b0638d42"
keys="omega,K">
<array class="Array">
<push class="Function"
tag="mfac"
fun="m_pr"
slots=""
file="DIPPR-1996.xml"
dir="d:/thextron/ruby"
did="34d96585"
keys="az"/>

</array>
</push>
</array>
</update>
</push>
</chain>
</chain>
</push>
</push>
</thermo>

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function [S] = Surface_anonymous_23606848(x)


[S] = Helmholtz_anonymous_23604532(x)

function [S] = Helmholtz_anonymous_23604532(x)


[S] = StandardState_anonymous_54533620(x)

function [S] = StandardState_anonymous_54533620(x)


[S]
i
[S_1]
S.g(1)
S.g(i)
S.H(1,1)
S.H(i,1)
S.H(1,i)
i
[S_2]
S.g(1)
S.g(i)
S.H(1,1)
S.H(i,1)
S.H(1,i)

=
=
=
=
=
=
=
=
=
=
=
=
=
=
=

EquationOfState_anonymous_54063700(x)
[3]
MuT_cp_poly3_54462376(x(1))
S.g(1) + S_1.dmudT*x(i)
S.g(i) + S_1.mu
S.H(1,1) + S_1.d2mudTdT*x(i)
S.H(i,1) + S_1.dmudT
S.H(i,1)
[4,5]
MuT_cp_poly3_54264136(x(1))
S.g(1) + S_2.dmudT*x(i)
S.g(i) + S_2.mu
S.H(1,1) + S_2.d2mudTdT*x(i)
S.H(i,1) + S_2.dmudT
S.H(i,1)

function [S] = EquationOfState_anonymous_54063700(x)


[S]
[S_1]
S.g
S.H

=
=
=
=

EquationOfState_anonymous_53825860(x)
ModTVN_ideal_idealgas_53968684(x)
S.g + S_1.g
S.H + S_1.H

function [S] = EquationOfState_anonymous_53825860(x)


[S] = ModTVN_pr_53873632(x)

function [S] = ModTVN_pr_53873632(x)


R
d_1
d_2
t_c
p_c
Omega_b

=
=
=
=
=
=

8.314511984
2.414213562
0.4142135624
[180.0309.6431.0]
[6480000.07240000.010100000.0]
0.0777960739

T
V
i
n
e
c
NR
RT
NRT
dBdn
B
C_1circ
C_2circ
C_1circ)/B
C_lnd
C_lnv
C_1
C_2
2*C_1)/B
[d2AdTdT,d2AdndT,d2AdndnT]
dAdT
dAdn
A
g_1
g_2
d_2*B))
g_i
c*C_lnd/B*dAdn
H_11
H_21
d_2*B))
H_i1
c*C_lnd/B*d2AdndT
H_22
1/(V - d_2*B)^2)/B
H_i2
c*C_1circ*dAdn
H_ii
B)^2 - c*A*C_2)*dBdn*dBdn
S.g
S.H

=
=
=
=
=
=
=
=
=
=
=
=
=

x(1)
x(2)
[3,4,5]
x(i)
[111]
1/(d_1 + d_2)
sum(n)*R
R*T
NR*T
Omega_b*R*(t_c./p_c)
n*dBdn
(1/(V + d_1*B) - 1/(V - d_2*B))/B
(-d_1/(V + d_1*B)^2 - d_2/(V - d_2*B)^2 -

=
=
=
=

log((V + d_1*B)/(V - d_2*B))


log(V/(V - B))
(d_1/(V + d_1*B) + d_2/(V - d_2*B) - C_lnd/B)/B
(-(d_1/(V + d_1*B))^2 + (d_2/(V - d_2*B))^2 -

=
=
=
=
=
=

ModTVN_pr_a_soave_53754196(T,n,R,t_c,p_c)
d2AdndT*n/2
d2AdndnT*n
dAdn*n/2
NR*C_lnv - c*dAdT*C_lnd/B
-NRT*B/(V*(V - B)) + A/((V + d_1*B)*(V -

= RT*C_lnv*e + (NRT/(V - B) - c*A*C_1)*dBdn = -c*d2AdTdT*C_lnd/B


= -B*NR/(V*(V - B)) + dAdT/((V + d_1*B)*(V = R*C_lnv*e + (NR/(V - B) - c*dAdT*C_1)*dBdn = -NRT/V^2 + NRT/(V - B)^2 + c*A*(1/(V + d_1*B)^2
= -RT*B/(V*(V - B))*e - (NRT/(V - B)^2 + c*A*C_2c
=
=
=

RT/(V - B)*(e*dBdn + dBdn*e) + (NRT/(V c*C_1*(dAdn*dBdn + dBdn*dAdn) - c*C_lnd/B*d2A


[g_1g_2g_i]
[H_11,H_21,H_i1H_21,H_22,H_i2H_i1,H_i2,H_i

function [d2AdTdT,d2AdndT,d2AdndnT] = ModTVN_pr_a_soave_53754196(T,n,R,t_c,p


e
Omega_a
K
r_c
F

=
=
=
=
=

[111]
0.4572355289
[0,0,00,0,00,0,0]
t_c./sqrt(p_c)
2*Omega_a*R^2*(r_c*r_c.*(e*e - K))

[m]
k
k_t
k_tt
d2AdTdT
d2AdndT
d2AdndnT

=
=
=
=
=
=
=

ModTVN_pr_a_soave_m_pr_53753368
e + m.*(e - sqrt(T./t_c))
-1/(2*T)*(m - k + e)
-1/(2*T)*k_t
(n.*k_tt)*F*(k.*n) + (n.*k_t)*F*(k_t.*n)
k_t.*(F*(k.*n)) + k.*(F*(k_t.*n))
F.*(k*k)

function [m] = ModTVN_pr_a_soave_m_pr_53753368


omega_az = [0.5829440.1408940.851088]
e
= [111]
m
= 0.37464*e + 1.54226*omega_az + -0.2699*omega_az.^2

function [S] = ModTVN_ideal_idealgas_53968684(x)


R
pcirc
xcirc
T
V
i
n
NR
NRT
e
p
g_1
g_2
g_i
H_11
H_21
H_i1
H_22
H_i2
H_ii
S.g
S.H

=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=

8.314511984
[101325.0101325.0101325.0]
[1.01.01.0]
x(1)
x(2)
[3,4,5]
x(i)
sum(n)*R
NR*T
[111]
R*log(R*T*(n./pcirc)/V)
n*p
-NRT/V
T*p
NR/T
-NR/V
p + R*e
NRT/V^2
-R*(T/V)*e
R*T*diag(e./n)
[g_1g_2g_i]
[H_11,H_21,H_i1H_21,H_22,H_i2H_i1,H_i2,H_ii]

function [S] = MuT_cp_poly3_54264136(T)


tcirc
t
e
t_1
t_2
t_3

=
=
=
=
=
=

[298.15298.15]
[TT]
[11]
t - tcirc
(t.^2 - tcirc.^2)/2
(t.^3 - tcirc.^3)/3

10

t_4
= (t.^4 - tcirc.^4)/4
C
= [21.6141802,0.0727867145,-5.776059e-005,1.829503905e-00824.225
2.08021835e-005,2.929885e-010]
c_p
= sum(C.*[e,t,t.^2,t.^3],2)
s
= sum(C.*[log(t./tcirc),t_1,t_2,t_3],2)
h
= sum(C.*[t_1,t_2,t_3,t_4],2)
S.mu
= h - T*s
S.dmudT
= -s
S.d2mudTdT = -(c_p/T)
i
= [1,2]
[S_1]
= MuT_hs_h0_54180340(T)
S.mu(i)
= S.mu(i) + S_1.mu
S.dmudT(i) = S.dmudT(i) + S_1.dmudT

function [S] = MuT_hs_h0_54180340(T)


hcirc
[S]
S.mu
S.dmudT

=
=
=
=

[81600.033870.0]
MuT_hs_s0_54109156(T)
S.mu + hcirc
S.dmudT + [00]

function [S] = MuT_hs_s0_54109156(T)


scirc
= [219.85239.92]
S.mu
= -(T*scirc)
S.dmudT = -scirc

function [S] = MuT_cp_poly3_54462376(T)


tcirc
t
e
t_1
t_2
t_3
t_4
C
c_p
s
h
S.mu
S.dmudT
S.d2mudTdT
i
[S_1]
S.mu(i)
S.dmudT(i)

=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=

[298.15]
[T]
[1]
t - tcirc
(t.^2 - tcirc.^2)/2
(t.^3 - tcirc.^3)/3
(t.^4 - tcirc.^4)/4
[29.33651995,-0.0009375632,9.7439604e-006,-4.18555e-009]
sum(C.*[e,t,t.^2,t.^3],2)
sum(C.*[log(t./tcirc),t_1,t_2,t_3],2)
sum(C.*[t_1,t_2,t_3,t_4],2)
h - T*s
-s
-(c_p/T)
[1]
MuT_hg_h0_54391168(T)
S.mu(i) + S_1.mu
S.dmudT(i) + S_1.dmudT

11

function [S] = MuT_hg_h0_54391168(T)


tcirc
hcirc
[S]
S.mu
S.dmudT

=
=
=
=
=

[298.15]
[90430.0]
MuT_hg_g0_54319960(T)
S.mu + hcirc - T*(hcirc./tcirc)
S.dmudT - hcirc./tcirc

function [S] = MuT_hg_g0_54319960(T)


tcirc
gcirc
S.mu
S.dmudT

=
=
=
=

[298.15]
[86570.0]
(T*(gcirc./tcirc))
(gcirc./tcirc)

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CHAPTER 1

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CHAPTER 3

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n 7 6
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(3.6)

(3.7)

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n 7 _6_A

(3.9)

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l' e D

(3.10)

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(3.8)

7 }do ' 7 }do


(3.11)

(3.12)

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n 72 6
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(3.13)

n 72 _26_A _A A {dlo

(3.14)

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(3.15)

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(6.17)

 
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S  hh  N

(6.44)

dpo ' L_AV_Th_@_tL@i_4_Th_D .D SHE


n'h

(6.45)


s
n p  h  A  wS

(6.46)

n| '

Y 2
YAYA


n|
2A

' Eq  n||A I En  q
n Eq  n| A I En|  q

(6.48)


Y2
Y qYA

' n|  EI En  q
n n  EI En|  q

(6.49)

(6.50)


Ep  n n h
2A
n|| '

(6.47)


Y 2  ' I  nnA 
A
Y qY q

 

Y 2
Y2
Y2
YAYA c Y qYA c Y qY qA

2. SLOT MFAC

 6ORW PIDF
L_AVTh@tL@i4ThD .D SH w p
4
3
(6.51)

(6.52)

$ @5 '

fDH2bee
?*
F
E fefHbe
C ?* D
fHDfHH
?*

3 4

C
h ' D

p ' f .eSeh
n De22S$ @5
(6.53)

n f2Sbb$ u2
@5

22

CHAPTER 7

3DWFK 0RG791BLGHDO LGHDOJDV

L_AV_i@*_i@*}@tD bSHSHe G { w 7
(7.1)

!} 42
- ' H eDbHe
2
k 4L* t

3
(7.2)

s '

f 2Df !}
4 t2
E f 2D
F
C 4 t2f !} D
f 2Df !}
4 t2

(7.3)

{ '

f
E ?*
f F
C ?*
D
f
?*

(7.4)

A ' {do

(7.5)
(7.6)

T ' {d2o


l' e D

(7.7)

q ' {dlo

(7.8)
(7.9)

(7.10)

- '

-A ' -A


3 4

C
h ' D

(7.11)
(7.12)
(7.13)
(7.14)
(7.15)

Eqdo -

s ' - *?

-A Eq  s
T

} ' qA s
}2 '

-A
T

} ' A s
Mc '

A

7. PATCH MODTVN_IDEAL IDEALGAS

(7.16)

(7.17)
(7.18)
(7.19)
(7.20)
(7.21)

(7.22)

M2c '

T

Mc ' s
n -h
-A
T2
 
A
Mc2 ' h
T
M2c2 '

Mc ' -A Eh  q#


3 4
}
C
7 } ' }2 D
}
3
4
Mc M2Ac McA
7 M ' CM2c M2c2 McA2 D
Mc Mc2 Mc

24

CHAPTER 8

3DWFK 0X7BFS SRO\

AUTTL*) De2Se S G A w 7
#
$
2bHD k
?*
2bHD k
?*

w '

(8.1)

 
A
w'
A
 

h'

(8.2)

(8.3)

w ' w
 w

(8.4)
(8.5)

w2 '

wu2  wu2
2

(8.6)

w '

wu  wu

(8.7)

we '

wue  wue
e

#
(8.8)

F'

2SeHf2 !} 42
k 4L* t2
2e22DbS e !} 42
k 4L* t2

fR '

(8.9)
(8.10)
(8.11)

(8.12)
(8.13)
(8.14)

ff.2.HS.eD !} 42
k2 4L* t2
ffeH e f2D !} 42
k2 4L* t2

v'

[

3D..SfDb3ffD !} 42
k 4L* t2
32fHf2H D3ffD !} 42
k 4L* t2



F  h w wu2 wu d
co

[


F  *? Ew  w w w2 w d
co

k'

[



F  w w2 w we d
co
7 6 ' k
 Av

7 _6_A ' v
f 
R
7 _26_A _A ' 
A

H2bDf bfD3ffH !} 42
ke 4L* t2
2b2bHHD3ff !} 42
ke 4L* t2

8. PATCH MUT_CP POLY3

(8.15)



l' 2

(8.16)

d7 o ' A_t_f_DeHf efEA 

(8.17)

7 6dlo ' 7 6dlo


n 7 6

(8.18)

7 _6_Adlo ' 7 _6_Adlo


n 7 _6_A

26

CHAPTER 9

3DWFK 0X7BKV K

AtfDeHf ef G A w 7
$
#
2
(9.1)

k '

HSfff !} 4
4L* t2
H.ff !} 42
4L* t2

(9.2)

d7o ' A_t_tf_DefbDSEA 

(9.3)

7 6 ' 7 6


n k

(9.4)

7 _6_A ' 7 _6_A


 
f
n
f

CHAPTER 10

&KDLQ 0X7BKV V

AttfDefbDS G A w 7
$
#
2
2bHD !} 4
k 4L* t2
2 bb2 !} 42
k 4L* t2

(10.1)

v '

(10.2)

7 6 '  EA v

(10.3)

7 _6_A ' v

CHAPTER 11

3DWFK 0X7BFS SRO\

AUTTL*) DeeS2 .S G A w 7


D k
w ' 2bH?*

(11.1)

(11.3)

 
w' A
 
h'

(11.4)

w ' w
 w

(11.2)

(11.5)

wu2  wu2
w2 '
2

(11.6)

w '

wu  wu

(11.7)

we '

wue  wue
e

(11.8)

F'

2b SDbbD !} 42
k 4L* t2

fR '

(11.9)
(11.10)
(11.11)

(11.12)

3ffffb .DS 2 !} 42
k2 4L* t2

v'

b.e bSfe3ffS !} 42
k 4L* t2

[



F  h w wu2 wu d
co

[


F  *? Ew  w w w2 w d
co

k'

[



F  w w2 w we d
co
7 6 ' k
 Av

(11.15)

7 _6_A ' v
f 
R
7 _26_A _A ' 
A
 
l'

(11.16)

d7 o ' A_}_f_De bSHEA 

(11.13)
(11.14)

3eHDDD3ffb !} 42
ke 4L* t2

11. PATCH MUT_CP POLY3

(11.17)

7 6dlo ' 7 6dlo


n 7 6

(11.18)

7 _6_Adlo ' 7 _6_Adlo


n 7 _6_A

30

CHAPTER 12

3DWFK 0X7BKJ K

(12.1)
(12.2)
(12.3)

A}fDe bSH G A w 7



2bH

D
k
w '
?*


k '

bfe ff !} 42
4L* t2

d7o ' A_}_}f_De bbSfEA 


7 6 ' 7 6
n k

(12.4)

(12.5)

 A Ek  w 
7 _6_A ' 7 _6_A
 k  w

CHAPTER 13

&KDLQ 0X7BKJ J

(13.1)
(13.2)

A}}fDe bbSf G A w 7



2bH

D
k
w '
?*


j '

HSD.ff !} 42
4L* t2

(13.3)

7 6 ' EA Ej   w

(13.4)

7 _6_A ' Ej   w