copia de eqmin1-programa datos termodinamica-1 (1)

8/16/2019 Copia de EQMIN1-Programa Datos Termodinamica-1 (1)

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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


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)


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)


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


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


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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C=romium Cr Cr

C=r6sotile !tl

Clinoenstatite !enCo


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%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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#=osp=orus # ##otassium ; ;

#re=nite pr=

#6rite p6

#6rope prp

#6rop=6llite prl

#6romangite pm

#6rr=otite po

qt

aqt


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'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

copia de eqmin1-programa datos termodinamica-1 (1)

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