Antti Roine
HSC Chemistry ® 6. 6.0
0 - 1(7)
August 10, 2006
06120-ORC-T
HSC Chemistry® 6.0 User's ui!e "o#ume 1 $ 2 Chemical Reaction and Equilibrium Software with Extensive Thermochemical Database and Flowsheet Simulation ntti Roine
!"#$!%&RC%T !"#$!%&RC%T
Outote% Rese&r%h Oy (reious#y Outo)um*u Outo)um*u Rese&r%h Oy+ norm&tion Center .O. o/ 6 - 23101 OR, 4A5 Fax' Fax' (*+ (*+ % $! $! % *$, *$, % $! $! Tel' el' (*+ (*+ % $! $! % *$, *$, % $## $## E%mail' hsc-outotec.com www.outotec.com2hsc
/S01%#' ,7+%,*$%,*!7%#$%$ /S01%#!' ,*$%,*!7%#$%7
Antti Roine
HSC Chemistry ® 6.0
0 - 2(7)
August 10, 2006
06120-ORC-T
A**en!i%es
Re#&te! re*orts roe%t num7er 8ey9or!s S
,,!7,%&RC%T3 ,7!"%&RC%T3 ,4!$7%&RC%T $4!,#!3 $4,!#$ Thermod5namics3 Thermochemistr5 :2-:0;-12-;
Antti Roine
HSC Chemistry ® 6.0
0 - <(7)
August 10, 2006
06120-ORC-T
ABSTRACT HSC Chemistry is designed for various kinds of chemical reactions and equilibria calculations. The current version contains fourteen basic calculation modules for single process units and displayed as options in the HSC main menu: 1. 2. 3. 4. . !. ".
Reaction Equations Heat and "aterial #alances Heat %oss Calculations Equilibrium Compositions Electrochemical Equilibria 'ormula (eights Eh + pH !iagrams
8. 9. 10. 11. 12. 13. 14.
H, S, C and !iagrams $hase Stability !iagrams "ineralogy &terations Composition Conversions Elements (ater )Steam Tables* -nits
The ne. process simulation modules ) Sim, eo, !ata and "ap* makes possible to connect the single process units .ith each others .ith streams/ This makes possible to simulate the .hole chemical process made of several process units, see details from HSC+Sim manual/ The name of the program is based on the feature that all calculation options automatically utili0e the same e1tensive thermochemical database .hich contains enthalpy ) #*, entropy )S* and heat capacity ) C* data for more than 23444 chemical compounds/ This database is equivalent to more than seventeen thick data books/ The ob5ective of HSC is to make conventional thermodynamic calculations fast and easy to carry out using personal computers/ Therefore HSC has a .ide range of application possibilities in scientific education, industry and research/ Thermochemical calculations are useful, for e1ample, .hen de$elo%in& ne' chemical %rocesses and im%ro$in& old ones / HSC Chemistry is also a useful tool for universities and schools in chemical practicals and studies/ Traditionally, thermodynamic calculations based on e1perimental or assessed data have utili0ed stability functions in various thermodynamic data books and papers in scientific 5ournals/ The difficult searching stage and complicated calculations, as .ell as inconsistencies arising from different selections of standard and reference states, have made this calculation procedure quite time+consuming/ HSC Chemistry offers po.erful calculation methods for studying the effects of different variables on the chemical system at equilibrium/ 'or e1ample, if the user gives the ra. materials, amounts and other conditions of almost any chemical process, the program .ill give the amounts of the product as a result/ HSC also makes heat and material balance calculations of different processes much more easily than any manual method/ The Eh+pH+ diagrams option of HSC also offers a very fast .ay of studying the dissolution and corrosion behavior of different materials/ 6f course, HSC does not solve all chemical problems, because it does not take into account the kinetics )rates* of the chemical reactions and non+ideality of solutions/ Ho.ever, in many cases it is a very ine1pensive and useful tool .hich helps to find the optimum reaction conditions and yields for e1perimental investigations .ithout e1pensive trial+and+error chemistry/
Antti Roine
HSC Chemistry ® 6.0
0 - =(7)
August 10, 2006
06120-ORC-T
C()T*)TS 7#STR7CT 1. C(+,R-#T )(T-C* A)/ ARRA)T, 2. T*C#)-CA S++(RT 3. *RR(RS A)/ BS 4. -C*)S* AR***)T 5(R *)/ S*R (5 #SC C#*-STR,6 8/2 The %icence 8/9 -se of HSC Chemistry "odules and !atabases Separately 8/ Copyright 8/8 Copying 8/; Transfer of the %icense 8/< (arranty 8/3 %iability 8/= Registration 8/> Technical Support 8/24 7pplicable %a. and 7rbitration 8/22 "illenium )?9@* Compliance . R*-STRAT-() CAR/ !. #AT7S )* -) #SC C#*-STR, .0 Ae. Help Routine /2 Starting HSC >/9 "ain "enu of HSC >/ $rinter Settings >/8 -sing the Help #utton 10. R*ACT-() *AT-()S 24/2 6ne Chemical Substance 24/9 6ne Chemical Substance Results 24/ Reaction Equations 24/8 Reaction Equations Results 11. #*AT A)/ ASS BAA)C* 22/2 #asic Calculation $rocedure 22/9 'ormatting the (orksheet 22/ Specification of Substance roups )Streams* 22/8 'ormulae in the Cells 22/; Elemental Compositions 22/< 7dditional Sheets 22/3 Target !ialog 22/= raphics
11 21 31 41 8+2 8+2 8+2 8+9 8+9 8+9 8+9 8+ 8+ 8+ 8+ 1 !1 <+2 <+9 <+ <+8 <+< <+3 <+24 <+28 <+2< <+2< <+23 <+2= "1 3+2 3+2 3+2 3+ 3+ 81 =+9 =+ 91 >+2 >+2 >+ >+8 101 24+2 24+8 24+; 24+29 111 22+9 22+; 22+; 22+= 22+24 22+29 22+2 22+2;
Antti Roine
HSC Chemistry ® 6.0
0 - :(7)
August 10, 2006
06120-ORC-T
22/> "ultiple balance areas 22/24 eneral Considerations 22/22 Heat #alance E1amples 12. #*AT (SS 29/2 #asic Calculation $rocedure 29/9 Heat %oss E1amples 29/9/2 E1amples provided by HSC 29/9/9 Simple Step+by+step E1ample )creating smeltingl/HTR* 29/ !etailed !escription of the $rogram 29//2 -sing the 'i1 Dalue #utton and the logic behing it 29//9 "ain (indo. 29// Conduction !atabase 29//8 Convection !atabase, Table sheet 29//; Convection !atabase, 'unction sheet 29//< Surface Radiation !atabase 29//3 as "i1ture Radiation Calculator 29//= $racticle Radiation Calculator 29//> Target Calculations )Target !ialog* 29//24 -ser+specified diagrams )!iagram !ialog* 29//22 %imitations 29/8 #asic Theory behind Heat Transfer 29/8/2 Conduction 29/8/9 Convection 29/8/ Radiation 13. *--BR- (/* 2/2 Starting from defining the Elements 2/9 iving &nput !ata for Equilibrium Calculations 2/ 7queous Equilibria 2/8 eneral Considerations 2/; %imitations 2/< Calculation Routines 2/ CaC6 E1ample )7queous solution e1ists* 2/24 Dapor $ressures 14. #SC *--BR- (/* SA+*S 1. C* *--BR-A 2;/2 Cell "odule 1!. 5(RA *-#TS 1". *h %# /-ARAS :+ourbai;dia&rams< 23/2 &ntroduction 23/9 Chemical System Specifications 23/ Eh + pH + !iagram "enu 23/8 Aormal Eh+pH+!iagrams 23/; Specifications for Combined !iagrams 23/< Combined Eh+pH+!iagrams 23/3 Calculation Results of Combined !iagrams 23/= Eh + pH + !iagrams in $ractice 18. *%%#Sam%les 19. #= S= C A)/ /-ARAS 20. /-ARA RA+#-CS 94/2 raphical 6b5ects 94/9 'ormatting the !iagram 94/ Editing and Combining !iagrams 21. +#AS* STAB--T, /-ARA
22+2= 22+98 22+9< 121 29+9 29+; 29+; 29+= 29+22 29+22 29+29 29+28 29+2< 29+23 29+2= 29+2> 29+94 29+92 29+99 29+98 29+9< 29+9; 29+4 29+> 131 2+ 2+< 2+28 2+2< 2+2> 2+94 2+94 2+92 2+9 2+9< 2+93 2+2 2+9 2+8 2+= 141 11 2;+ 1!1 1"1 23+2 23+8 23+< 23+> 23+28 23+2= 23+92 23+92 181 191 201 94+2 94+; 94+22 211
Antti Roine 92/2 92/9 92/ 92/8 92/; 22. 23. 24. 2. 9;/2 9;/9 9;/9/2 9;/9/9 9;/9/ 9;/ 9;//2 9;//9 9;/8 2!. 2". 93/2 93/9 93/ 93/8 93/; 28. 9=/2 9=/9 9=/9/2 9=/ 9=/8 9=/; 9=/< 9=/3 9=/= 9=/> 9=/24 9=/22 9=/29 9=/2 9=/28 9=/2; 9=/2< 9=/23 9=/2= 29. 9>/2 9>/2/2 9>/2/9 9>/9 9>/ 9>//2 9>//9 9>// 9>//8 9>//; 9>//< 9>/8 9>/8/2 9>/8/9
HSC Chemistry ® 6.0
0 - 6(7)
August 10, 2006
06120-ORC-T
Tpp !iagram "odule Tpp !iagrams %pp !iagram "odule %pp !iagram "enu %pp "odule !iagram -)*RA(, -T*RAT-()S C(+(S-T-() C()>*RS-()S ***)TS (/* AT*R #asic Calculation $rocedure Calculation e1amples &ce melting at high pressure Evaporation process in a heat recovery boiler Steam turbine process !etailed !escription $ressure correction in the database #asic theory %imitations )-TS (/* *?C* A//-) 5)CT-()S etting started 6pening and moving files that use HSC ;/4 functions #rief description of the functions "ore about registering !%%+files -nactivation of E1cel 7dd+&n 'unctions #SC /ATABAS*S !atabase "enu Aotations and 7bbreviations used in the !atabase HSC 'ormula Synta1 Reference States 7queous &ons Search 6ption 'inding Species .ith the same Stoichiometry %isting Species Aames %isting Species 'ormulae %isting Species !ata in the 6.n and "ain !atabase Editing !ata in 6.n and "ain !atabase Saving !ata in 6.n !atabase 'itting Cp !ata Converting Cp 'unctions Converting Thermochemical !ata to H, S and Cp format/ Convert !atabase 'ile 'ormat Converting old HSC 9/4 !atabases to HSC 8/4 'ormat Selecting 7ctive !atabases Color Codes #SC 5(RA S,)TA? 5(R #,/R(CARB() S+*C-*S #asic hydrocarbons, C1Hy 7ppendage groups 7romatic compounds Halogen compounds Hydrocarbons containing nitrogen 7mines, R+AH, R2+AH+R9, R2, R9+A+R 7mino acids Hydra0ines, R+AH+AH 7mines, R+C4 +AH9 Aitriles, RA Aitro+compounds, nittrates, R+A69 Hydrocarbons containing o1ygen Ethers, R2+6+R9 7ldehydes, R+C4+H
92+9 92+8 92+; 92+3 92+= 221 231 241 21 9;+9 9;+; 9;+; 9;+3 9;+= 9;+> 9;+> 9;+29 9;+2 2!1 2"1 93+2 93+2 93+ 93+< 93+< 281 9=+2 9=+9 9=+8 9=+3 9=+3 9=+> 9=+22 9=+2 9=+28 9=+2< 9=+2= 9=+94 9=+9< 9=+93 9=+9> 9=+2 9=+8 9=+; 9=+< 291 9>+2 9>+9 9>+9 9>+9 9>+ 9>+ 9>+ 9>+ 9>+8 9>+8 9>+8 9>+8 9>+8 9>+;
Antti Roine
HSC Chemistry ® 6.0
0 - ;(7)
August 10, 2006
06120-ORC-T
9>/8/ @etones, R2+C6+R9 9>/8/8 Esters 9>/8/; 7lcohols and carbohydrates 9>/8/< $henols 9>/8/3 7cids 9>/; Hydrocarbons containig sulfide 9>/;/2 Thiols, R+SH 9>/;/9 Sulfides, thia+compounds, R2+S+R9 9>/;/ !isulfides, dithia+compounds, R2+S+S+R9 9>/;/8 Sulfo1ides 9>/;/; Sulfones 9>/< Reference 30. AC)(*/*)TS 31. T#*R(C#*-CA /ATA S(RC*S 32. R*5*R*)C*S 33. /ATA R*5*R*)C*S 34. S+*C-*S 3. #SC / T((S ;/2 etting Started ;/9 E1ample 'iles ;/ !escription of available Subroutines
9>+; 9>+; 9>+; 9>+< 9>+< 9>+3 9>+3 9>+3 9>+3 9>+3 9>+3 9>+3 301 311 321 331 341 31 ;+2 ;+2 ;+8
40. 41 0. 4. !. ". 8
401 411 01 41 1 !1 "1 81
#SCS- S*R7S -/* S- 5(S#**T *?A+* /ATA 5-T (/* #SCA+ A)A A+ BAS-CS S- 5(S#**T -@AR/S -)*RA BAS*/ (/*S #SC *(
