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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
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AND
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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"
cid="0,1,2"
file="misc.xml"
did="37369aea"
keys="">
<push class="StandardState"
tag="fl"
fun="anonymous"
cid="0,1,2"
file="misc.xml"
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"
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"
did="9ce05553"
keys="h0,t0">
<chain class="MuT_hg"
tag="ig"
fun="g0"
cmp="NITRIC OXIDE"
cid="0"
file="DIPPR-1996.xml"
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"
did="7924519a"
keys="c,tmax,tmin,t0">
<push class="MuT_hs"
tag="ig"
fun="h0"
cid="0,1"
did="00f05ea0"
keys="h0">
<chain class="MuT_hs"
tag="ig"
fun="s0"
cid="0,1"
did="97d246d2"
keys="s0"/>
</push>
</push>
</patch>
<chain class="EquationOfState"
tag="fl"
fun="anonymous"
cid="0,1,2"
file="misc.xml"
did="f531f2db"
keys="">
<push class="ModTVN_ideal"
tag="gas"
fun="idealgas"

cid="0,1,2"
file="misc.xml"
did="1288d9e5"
keys="p0,x0,rgas"/>
<chain class="EquationOfState"
tag="fl"
fun="anonymous"
cid="0,1,2"
file="misc.xml"
did="f531f2db"
keys="">
<push class="ModTVN"
tag="fl"
fun="pr"
cid="0,1,2"
did="fd18d4ff"
keys="tc,omegb,pc,d1,rgas,d2">
<update class="Function"
tag="fl"
fun="pr"
slots="a"
did="fd18d4ff"
keys="tc,omegb,pc,d1,rgas,d2">
<array class="Array">
<push class="Function"
tag="a"
fun="a_soave"
slots="mfac"
did="b0638d42"
keys="omega,K">
<array class="Array">
<push class="Function"
tag="mfac"
fun="m_pr"
slots=""
did="34d96585"
keys="az"/>
</array>
</push>
</array>
</update>
</push>
</chain>
</chain>
</push>
</push>
</thermo>
3DUW
0$7/$% FRGH
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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(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)
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s ' - *?
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T
} ' qA s
}2 '
-A
T
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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
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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*)De2SeS 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
2e22DbSe !} 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
ffeHef2D !} 42
k2 4L* t2
v'
[
3D..SfDb3ffD !} 42
k 4L* t2
32fHf2HD3ffD !} 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
H2bDfbfD3ffH !} 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_DeHfefEA
(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
AtfDeHfef 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
2bb2 !} 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'
2bSDbbD !} 42
k 4L* t2
fR '
(11.9)
(11.10)
(11.11)
(11.12)
3ffffb.DS2 !} 42
k2 4L* t2
v'
b.ebSfe3ffS !} 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_DebSHEA
(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}fDebSH G A w 7

2bH

D
k
w '
?*

k '
bfeff !} 42
4L* t2
d7o ' A_}_}f_DebbSfEA

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}}fDebbSf 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

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7KHUPR &ODVV 'RFXPHQWDWLRQ

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Chapter 1. Root Surface anonymous

Chapter 2. Patch Helmholtz anonymous

Chapter 3. Patch StandardState anonymous

Chapter 4. Chain EquationOfState anonymous

Chapter 5. Chain EquationOfState anonymous

Chapter 6. Patch ModTVN pr

Chapter 7. Patch ModTVN_ideal idealgas

Chapter 8. Patch MuT_cp poly3

Chapter 9. Patch MuT_hs h0

Patch MuT_cp poly3

cmp="NITRIC OXIDENITROUS OXIDENITROGEN DIOXIDE"

function [S] = Surface_anonymous_23606848(x)

function [S] = Helmholtz_anonymous_23604532(x)

function [S] = StandardState_anonymous_54533620(x)

function [S] = EquationOfState_anonymous_54063700(x)

function [S] = EquationOfState_anonymous_53825860(x)

function [S] = ModTVN_pr_53873632(x)

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

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

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

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

function [m] = ModTVN_pr_a_soave_m_pr_53753368

function [S] = ModTVN_ideal_idealgas_53968684(x)

function [S] = MuT_cp_poly3_54264136(T)

function [S] = MuT_hs_h0_54180340(T)

function [S] = MuT_hs_s0_54109156(T)

function [S] = MuT_cp_poly3_54462376(T)

function [S] = MuT_hg_h0_54391168(T)

function [S] = MuT_hg_g0_54319960(T)

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7. PATCH MODTVN_IDEAL IDEALGAS

Mc ' -A Eh  q#

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8. PATCH MUT_CP POLY3

d7 o ' A_t_f_DeHf efEA 

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7 _6_Adlo ' 7 _6_Adlo

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log((V + d_1B)/(V - d_2B))

= RTC_lnve + (NRT/(V - B) - cAC_1)dBdn = -cd2AdTdT*C_lnd/B

RT/(V - B)(edBdn + dBdne) + (NRT/(V cC_1(dAdndBdn + dBdndAdn) - cC_lnd/B*d2A

d7o ' Oi4L|3_@?L?)4Lt_2SfeD2E{

d7o ' 5|@?_@h_5|@|i_@?L?)4Lt_DeDS2fE{

d7o ' ,^@|L?u5|@|i_@?L?)4Lt_DefS.ffE{

d7o ' A_UT_TL*)_DeeS2.SE{do

7 }do ' 7 }do

7 Mdclo ' 7 MdAlco

d72o ' A_UT_TL*)_De2SeSE{do

7 }do ' 7 }do

7 Mdlco ' 7 Mdlco

7 Mdclo ' 7 MdAlco

d7o ' ,^@|L?u5|@|i_@?L?)4Lt_DH2DHSfE{

d7 o ' L_AV__i@__i@}@t_DbSHSHeE{

d7o ' L_AV_Th_DH.S2E{

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7 6 ' 7 6

7 _6_A ' 7 _6_A

7 6 ' EA v

7 _6_A ' v

3DWFK 0X7BFS SRO\

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7 _6_Adlo ' 7 _6_Adlo

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