HSC Chemistry

5.1 0 - 1
A. Roine October 31, 2002 02103-ORC-T
Outokumu HSC Chemistry

!or "in#o$s
Chemic%& Re%ction %n# '(ui&ibrium So!t$%re
$ith ')tensi*e Thermochemic%& +%t%b%se
,ser-s .ui#e /ersion 5.1
Antti Roine 02103-ORC-T
Outokumu Rese%rch Oy
0n!orm%tion Ser*ice
1.O. 2o) 30
405 - 26101 1OR0
4057A5+
4%)8 9356 - 2 - 323 - 5310
Te&8 9356 - 2 - 323 - 3111
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HSC Chemistry

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A. Roine October 31, 2002 02103-ORC-T
Aen#ices
Re&%te# reorts 99079-ORC-T, 97036-ORC-T, 94027-ORC-T
1ro>ect number 24282, 24292
?ey$or#s Thermodynamics, Thermochemistry
0S25 <52-<50=-06-<
HSC Chemistry

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A. Roine October 31, 2002 02103-ORC-T
A2STRACT
HSC Chemistry is desined !or "ario#s $inds o! chemic%& re%ctions %n# e(ui&ibri%
c%&cu&%tions. The c#rrent "ersion contains !o#rteen ca%c#%ation mod#%es dis&%ayed as
!o#rteen o&tions in the HSC main men#'
1. Reaction ()#ations 6. H, S, C and * +iarams
2. Heat and ,ateria% -a%ances <. .hase Sta/i%ity +iarams
3. Heat 0oss Ca%c#%ations 10. ,inera%oy 1terations
@. ()#i%i/ri#m Com&ositions 11. Com&osition Con"ersions
5. (%ectrochemica% ()#i%i/ria 12. (%ements
3. 2orm#%a 3eihts 13. 3ater 4Steam Ta/%es5
=. (h - &H 6 +iarams 1@. 7nits
The name o! the &roram is /ased on the !eat#re that a%% !o#rteen ca%c#%ation o&tions
a#tomatica%%y #ti%i8e the same e9tensi"e thermochemic%& #%t%b%se :hich contains entha%&y
4H5, entro&y 4S5 and heat ca&acity 4C5 data !or more than ;7000 chemica% com&o#nds<
This data/ase is e)#i"a%ent to more than se"enteen thic$ data /oo$s<
The o/=ecti"e o! HSC is to ma$e con"entiona% thermodynamic ca%c#%ations !ast and easy to
carry o#t #sin &ersona% com&#ters< There!ore HSC has a :ide rane o! a&&%ication
&ossi/i%ities in scienti!ic ed#cation, ind#stry and research< Thermochemica% ca%c#%ations are
#se!#%, !or e9am&%e, :hen #e*e&oinA ne$ chemic%& rocesses %n# imro*inA o&# ones<
HSC Chemistry is a%so a #se!#% too% !or #ni"ersities and schoo%s in chemica% &ractica%s and
st#dies<
Traditiona%%y, thermodynamic ca%c#%ations /ased on e9&erimenta% or assessed data ha"e
#ti%i8ed sta/i%ity !#nctions in "ario#s thermodynamic data /oo$s and &a&ers in scienti!ic
=o#rna%s< The di!!ic#%t searchin stae and com&%icated ca%c#%ations, as :e%% as
inconsistencies arisin !rom di!!erent se%ections o! standard and re!erence states, ha"e made
this ca%c#%ation &roced#re )#ite time-cons#min<
HSC Chemistry o!!ers &o:er!#% ca%c#%ation methods !or st#dyin the e!!ects o! di!!erent
"aria/%es on the chemica% system at e)#i%i/ri#m< 2or e9am&%e, i! the #ser i"es the ra:
materia%s, amo#nts and other conditions o! a%most any chemica% &rocess, the &roram :i%%
i"e the amo#nts o! the &rod#ct as a res#%t< HSC a%so ma$es heat and materia% /a%ance
ca%c#%ations o! di!!erent &rocesses m#ch more easi%y than any man#a% method< The (h-&H-
diarams o&tion o! HSC a%so o!!ers a "ery !ast :ay o! st#dyin the disso%#tion and
corrosion /eha"ior o! di!!erent materia%s<
O! co#rse, HSC does not so%"e a%% chemica% &ro/%ems, /eca#se it does not ta$e into acco#nt
the $inetics 4rates5 o! the chemica% reactions and non-idea%ity o! so%#tions< Ho:e"er, in
many cases it is a "ery ine9&ensi"e and #se!#% too% :hich he%&s to !ind the o&tim#m reaction
conditions and yie%ds !or e9&erimenta% in"estiations :itho#t e9&ensi"e tria%-and-error
chemistry<
HSC Chemistry

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A. Roine October 31, 2002 02103-ORC-T
CO5T'5TS
>-STR>CT