copia de eqmin1-programa datos termodinamica-1 (1)
TRANSCRIPT
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EqminJordi Delgado Martín
Departament de Cristal.lografia, Mineralogia i Dipòsits MineralsUniversitat de Barcelona
Martí i Franqués s/n, 08028 ar!elona, "#$%&'el( )*)+*02)- Fa( )*)+*02)*0
email( [email protected]
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Constants
Quantity Symbol Value Units
Molar gas !onstant 1 8.)*-
$ogadro !onstant 3.02452)
Farada6 !onstant F 73*8-.)07
oltmann !onstant 9 .)84+2)
Molar olume of an ideal gas 22**.
(at 273.15 K and 11325 !a"
Reference state
Quantity Symbol Value Unitsreferen!e temperature ': 278.- ;
referen!e pressure #: or9, energ6, =eat J ?oule
po>er @ >attele!tri! !=arge C !oulom< $ s
ele!tri!al potential, emf A olt
resistan!e Ω o=mCelsius temperature :C degree Celsius ;
radioa!tiit6 q
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Input parameters
Working temperature= 700 BC ).- ; 1000/T!"= 0.8-2Starting iteration temperature= 800 BC
Temperature in#rement= 0 BCWorking pressure= -000
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Reacti
+, 1-+, '-+, .-
+, -+, -+, -
V, E2p, V, )omp,
' ': ' ':
0.7 0.0 0.0 0.7 +0.37 +**3-.-7 +-028.8* -3).2- 0.*8 28.2 23.72+.7 +0.* 0.02 +2.) +*3.30 +2703).* +82).3 +20)*0.- +.)* 288.-2 )*.00
+0. +0.3 0.0* +0.)3 +0.83 +3*3.87 +-*23.) +20.3 +0.3 2.*) 28.)*0.-8 +0.- 0.00 0.*2 +.-3 +3-).8* +-38*.82 +037.02 +0.7 .-- 2.80.* 0.00 +0.0* 0.7 +0.0 +303.7- +2-8.37 +)*8.23 +0.)0 +-.88 +-.--
2.87 0.08 0.) 2.8* 3-.*) *8))7.7 *--08.-7 8.)8 3.33 +7-.80 +7-.
V3'45"
V$6T"
)p3T" I)p7T I)p7T &$6T" &T8&'45"/T I)p/T"7T I)p/T"7T
J
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Reacti
+, 1-+, '-+, .-
+, -+, -+, -
' ': #,' +Tlna*.-3 *.08 780.70 30)0.32 7).* +)).3 +33.0 +33.0 0.00
).* -*.*8 877--.2 -2.)0 +030*.3 0*82.7 +70*08.* +70*08.* 7*2.*0
).0 ). 77.*) 332. +3.) )08*.82 +-*.2 +-*.2 0.00.)3 2.2 2008*.- 7**.- 2-.)- 330.3 +32).03 +32).03 0.008.2 8.-3 0)0-.* 287.80 )8).2 )-22.8- +3-.)* +3-.)* 0.00
*7.8- *).20 +*2*8)*.28 +*32*2-. *-2. )-800.*0 +2238-.27 +2238-.27 0.00
S3$6T"
8*T8&
'45"/T IS"7T IS"7T IV"7$ 9 &T" a*T" 9 *T"
J mol+ ; + J mol+ ; + J mol+ J mol+ J mol+
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Thermodynam
Element
;luminum;ntimony
;rseni#
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Element
StrontiumSul9ur ortorombi#
TelluriumTin
TitaniumUraniumVana7ium
Ain#Air#onium
E2pansivity )ompressibility
E%$1 E%$' +ange )(@$1 )(@$' +ange
; +e9
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Thermodynamic
Mineral name
;egirineBkermanite;lbite ig
;lbite loC;lman7ine;n7alusite;n7ra7ite
;nnite;nortite
;ntopyllite;ragonite
;rsenopyrite
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Mineral name
)linoenstatite
)obaltous o2i7e)oesite
)or7ierite)orun7um
iamon7iasporei#kite
iopsi7e
olomiteEastoniteE7enite
FayaliteFerroa#tinoliteFerro#or7ierite
Ferrous o2i7eForsterite
*alena*aspeite*elenite*ibbsite
*lau#opane*rossularite
*runerite
)ristobalite8α
E2pansivity )ompressibility
E%$1 E%$' +ange )(@$1 )(@$' +ange
; +e9
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Mineral name
&alloysite
&e7enbergite
&er#ynite
>lmenite>lvaite:a7eite
!aolinite!yanite
?arnite?aCsonite
?ime
?Dllingite@agnesite
@anganosite@argarite
@eionite 100G 7isor7,@eionite 54G 7isor7,
@eionite 7isor7,@eionite me7,
@eionite or7,
&ematite8α
- THI,5 3)&ematite8
β
- TJI,53)
@agnetite8α
- THI',. 3)@agnetite8
β
- TJI',.3)@agnetite8γ- TJII,53)
E2pansivity )ompressibility
E%$1 E%$' +ange )(@$1 )(@$' +ange
; +e9
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Mineral name
@erCinite
@i#ro#line@onti#ellite@us#oviteNepeline
(rpiment(rtoenstatite
(rto9errosilite$aragonite$argasite
$eri#lase$logopite(rto#lase
$renite$yrite$yrope
$yropyllite$yro2mangite
Fe8va#ants$yrrotite
+ankinite
+ealgar loC- TH' !
QuartK8α- THI0,5 3)
QuartK8α TJI0,5 3)QuartK8
β
- TJI0,5 3)
E2pansivity )ompressibility
E%$1 E%$' +ange )(@$1 )(@$' +ange
; +e9
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Mineral name
+ealgar ig- TJ' ! +o7o#rosite
+o7onite+osenanite
+utileSani7ineSi7erite
SillimaniteSpLro#obaltite
Spalerite8FeSSpalerite
Spinel
SpurriteStibnite
Sul9ur mono#lini#Tal#
TeproiteTilleyiteTitanite
TremoliteTroilite
WollastoniteWMstiteAoisite
E2pansivity )ompressibility
E%$1 E%$' +ange )(@$1 )(@$' +ange
; +e9
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Thermodynamic
)ompo
!as"liquid name
;rseni# 7iatomi# gas;rseni# monoatomi# gas
;rseni# tetratomi# gas;rseni# triatomi# gas)arbon 7io2i7e
)arbon mono2i7e
)arbon o2i7e sul9i7e)lorineFluorine
&y7rogen gas&y7rogen sulpi7e
@etane
(2ygen gasSteam
Sul9ur liqui7- TH.'! Sul9ur liqui7- TJ.'H55'!
Sul9ur liqui7- TJ55'!
Sulpur 7io2i7eSulpur gas
Water
E2pansivity )ompressibility
E%$1 E%$' +ange )(@$1 )(@$' +ange
; +e9
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#ctivity models
'a9en from 'oulmin E arton 73* and Froese E Gnter 73
See re9eren#es I06 1..
0.7** 0.7000 0.000 0.808 0.002 0.2 0.000
Delgado 77-, umpuor9
0.-7 0.*02) 0.88 .070 0.)- 0.3-2
!#rr$otite% Fe+.8-"
NFeS
$o %FeS
$o % S
$oγ
FeS$o
γ
S$o a
FeS$o a
S$o
&'$alerite% Fe,Hn"
%AnS
Sp %FeS
Spγ
FeSSp
γ
AnSsp a
FeSSp a
AnSSp
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$itting coefficients Conditions
a1= +*0.))80000000 a1= +0.07*0000000 $= - 9
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References0 , to n
1" 1oa6 et al. 77 $mer. Mineral. 3, -7+3)'." #er9ins et al. 77 $mer. Mineral. 3*, 080+070'" $noit et al. 78- eo!=im. Cosmo!=im. $!ta *7, 202+20*0
'"
'" Keming>a6 770 $mer. Mineral. 3, -7+3)'I" 'a6lor 78* 'rans. ritis= Cer. "o!. 8)2, 72+78'5" Kaen E #re>itt 7 $mer. Mineral. 32, )07+)-'4" Cameron et al. 7) $mer. Mineral. -8, -7*+38
.0" Leien E #re>itt 78 $mer. Mineral. 33, )-+)2).1"
.'" 1o
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References0 # to 1
10" $ddition of p65$s+"I" $ddition of sd5Co+Fe
." $ddition of sd5&i+Fe1'." $ddition of tr5gru+at=1'4" $d?usted to o=len et al. 780 eperiments 4art= #lan. "!i. Lett. *, +0
.5"
1.'" $d?usted to mono!lini!/ort=or=omton 77* eperiments $meri!an Mineralogist 7,*8+*8* meO)an5!al Me full6 disordered
$d?ustment to a9er E &e>ton 77* eperiments $meri!an Mineralogist 7,*8+*8* meOgrs52965qt5!al Me partiall6 ordered
$d?ustment to Kaas E Kolda>a6 7) eperiments $meri!an J. "!i. 2), **7+*3* prl53dspO*and5*K2
$d?ustment to Kar9er E 'uttle 7-- eperiments $meri!an J. "!i. 2-), 207+22*mgsOper5C2
$d?ustment to Ku!9en=ol et al. 7- eperiments &. Ja=. Miner. $o
$d?ustment to Moe!=er E C=ouNs 770 eperiments $meri!an Mineralogist -,)2+)*
$d?ustment to Mu9=opad=6a6 E Kolda>a6 77* eperiments Contri
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110" a9er E &e>ton 77* $meri!an Mineralogist 7, *8+*8*
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2ame+ formula and symbols of E3MI2 substances
Substance name Chemical formula Symbol
$egirine agt
Q9ermanite a9
$l
C=al!op6rite !!p
C=al!osti
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Substance name Chemical formula Symbol
C=romium Cr Cr
C=r6sotile !tl
Clinoenstatite !enCo
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Substance name Chemical formula Symbol
%ron Fe Fe
Jadeite ?d
;aolinite 9ln
;6anite 96
Larnite lrn
La>sonite l>sLead #< #<
Lime Ca CaLit=ium Li Li
LRllingite lo
Magnesite mgsMagnesium Mg Mg
mag
mag<mag!
Manganese Mn Mn
Manganosite Mn Mn
Margarite mrg
Meionite 00U disord. me
Meionite 87U disord. me
Meionite disord. me2
Meionite med. me)Meionite ord. me*
Mer!ur6 Kg Kg
Mer>inite mr>
Met=ane CK*
Mi!ro!line m!
Mol6
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Substance name Chemical formula Symbol
#=osp=orus # ##otassium ; ;
#re=nite pr=
#6rite p6
#6rope prp
#6rop=6llite prl
#6romangite pm
#6rr=otite po
qt
aqt
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Substance name Chemical formula Symbol
'ep=roite tp=
'ille6ite t6'in "n "n
'itanite ttn'itanium 'i 'i
'remolite tr
'roilite Fe" troIranium I I
Aanadium A A@ater >ater
@ollastonite >o
@Gstite >us
Hin! Hn HnHir!onium Hr Hr
Hoisite o
Mn2"i
*
Ca)"i
2
.CaC
)
2
Ca'i"i-
Ca2Mg
-"i
8
22K
2
K2
l
Ca"i)
Fe0.7*
Ca2$l
)"i
)
2K