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HSC Chemistry 6.

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Antti Roine August 10, 2006 06120-ORC-T

HSC Chemistry 6.0 User's Guide


Volume 1 / 2
Chemical Reaction and Equilibrium Software
with Extensive Thermochemical Database
and Flowsheet Simulation
Antti Roine 06120-ORC-T

Outotec Research Oy (Previously Outokumpu Research Oy)


Information Center
P.O. Box 69
FIN - 28101 PORI, FINLAND
Fax: +358 - 20 - 529 - 3203
Tel: +358 - 20 - 529 - 211
E-mail: hsc@outotec.com ISBN-13: 978-952-9507-12-2
www.outotec.com/hsc ISBN-10: 952-9507-12-7
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Appendices

Related reports 99079-ORC-T, 97036-ORC-T, 94027-ORC-T


Project number 240910, 249012
Keywords Thermodynamics, Thermochemistry
ISBN 952-9507-12-7
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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. Reaction Equations 8. H, S, C and G Diagrams
2. Heat and Material Balances 9. Phase Stability Diagrams
3. Heat Loss Calculations 10. Mineralogy Iterations
4. Equilibrium Compositions 11. Composition Conversions
5. Electrochemical Equilibria 12. Elements
6. Formula Weights 13. Water (Steam Tables)
7. Eh - pH Diagrams 14. Units

The new process simulation modules (Sim, Geo, Data and Map) makes possible to connect
the single process units with each others with streams. This makes possible to simulate the
whole 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
utilize the same extensive thermochemical database which contains enthalpy (H), entropy
(S) and heat capacity (C) data for more than 17000 chemical compounds. This database is
equivalent to more than seventeen thick data books.

The objective of HSC is to make conventional thermodynamic calculations fast and easy to
carry out using personal computers. Therefore HSC has a wide range of application
possibilities in scientific education, industry and research. Thermochemical calculations are
useful, for example, when developing new chemical processes and improving old ones.
HSC Chemistry is also a useful tool for universities and schools in chemical practicals and
studies.

Traditionally, thermodynamic calculations based on experimental or assessed data have


utilized stability functions in various thermodynamic data books and papers in scientific
journals. The difficult searching stage and complicated calculations, as well as
inconsistencies arising from different selections of standard and reference states, have made
this calculation procedure quite time-consuming.

HSC Chemistry offers powerful calculation methods for studying the effects of different
variables on the chemical system at equilibrium. For example, if the user gives the raw
materials, amounts and other conditions of almost any chemical process, the program will
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 way of studying the dissolution and
corrosion behavior of different materials.

Of 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. However, in
many cases it is a very inexpensive and useful tool which helps to find the optimum reaction
conditions and yields for experimental investigations without expensive trial-and-error
chemistry.
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CONTENTS
ABSTRACT
1. COPYRIGHT NOTICE AND WARRANTY 1-1
2. TECHNICAL SUPPORT 2-1
3. ERRORS AND BUGS 3-1
4. LICENSE AGREEMENT FOR END USER OF HSC CHEMISTRY 4-1
4.1 The Licence 4-1
4.2 Use of HSC Chemistry Modules and Databases Separately 4-1
4.3 Copyright 4-1
4.4 Copying 4-2
4.5 Transfer of the License 4-2
4.6 Warranty 4-2
4.7 Liability 4-2
4.8 Registration 4-3
4.9 Technical Support 4-3
4.10 Applicable Law and Arbitration 4-3
4.11 Millenium (Y2K) Compliance 4-3
5. REGISTRATION CARD 5-1
6. WHAT'S NEW IN HSC CHEMISTRY 5.0 6-1
6.1 Updated heat and mass balance module 6-1
6.2 New HSC AddIn funtions for Excel 2000 6-2
6.3 New Drawing Toolbar 6-3
6.4 New Diagram Options 6-4
6.5 Larger Database with new Options 6-6
6.6 Improved Equilibrium Module 6-7
6.7 New Heat Loss Module 6-10
6.8 New Steam Calculator Module 6-14
6.9 New Help Routine 6-16
6.10 Other Improvements 6-16
6.11 New Windows Me, 2000 and XP Compatibility 6-17
6.12 Whats New in HSC Chemistry 4.0 6-18
7. INSTALLATION TO HARD DISK 7-1
7.1 System Requirements 7-1
7.2 Installation 7-1
7.3 Important Notes 7-1
7.4 Installation and Operation Problems 7-3
7.5 Removing HSC from Computer (Uninstallation) 7-3
8. INTRODUCTION 8-1
8.1 Invitation to new Authors 8-2
8.2 Physical Background of H, S, C and G 8-3
9. OPERATING INSTRUCTIONS 9-1
9.1 Starting HSC 9-1
9.2 Main Menu of HSC 9-1
9.3 Printer Settings 9-3
9.4 Using the Help Button 9-4
10. REACTION EQUATIONS 10-1
10.1 One Chemical Substance 10-1
10.2 One Chemical Substance Results 10-4
10.3 Reaction Equations 10-5
10.4 Reaction Equations Results 10-12
11. HEAT AND MASS BALANCE 11-1
11.1 Basic Calculation Procedure 11-2
11.2 Formatting the Worksheet 11-5
11.3 Specification of Substance Groups (Streams) 11-5
11.4 Formulae in the Cells 11-8
11.5 Elemental Compositions 11-10
11.6 Additional Sheets 11-12
11.7 Target Dialog 11-13
11.8 Graphics 11-15
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11.9 Multiple balance areas 11-18
11.10 General Considerations 11-24
11.11 Heat Balance Examples 11-26
12. HEAT LOSS 12-1
12.1 Basic Calculation Procedure 12-2
12.2 Heat Loss Examples 12-5
12.2.1 Examples provided by HSC 12-5
12.2.2 Simple Step-by-step Example (creating smeltingl.HTR) 12-8
12.3 Detailed Description of the Program 12-11
12.3.1 Using the Fix Value Button and the logic behing it 12-11
12.3.2 Main Window 12-12
12.3.3 Conduction Database 12-14
12.3.4 Convection Database, Table sheet 12-16
12.3.5 Convection Database, Function sheet 12-17
12.3.6 Surface Radiation Database 12-18
12.3.7 Gas Mixture Radiation Calculator 12-19
12.3.8 Practicle Radiation Calculator 12-20
12.3.9 Target Calculations (Target Dialog) 12-21
12.3.10 User-specified diagrams (Diagram Dialog) 12-22
12.3.11 Limitations 12-24
12.4 Basic Theory behind Heat Transfer 12-26
12.4.1 Conduction 12-25
12.4.2 Convection 12-30
12.4.3 Radiation 12-39
13. EQUILIBRIUM MODULE 13-1
13.1 Starting from defining the Elements 13-3
13.2 Giving Input Data for Equilibrium Calculations 13-6
13.3 Aqueous Equilibria 13-14
13.4 General Considerations 13-16
13.5 Limitations 13-19
13.6 Calculation Routines 13-20
13.6.1 GIBBS Equilibrium Solver 13-20
13.6.2 SOLGASMIX Equilibrium Solver 13-21
13.7 Drawing Equilibrium Diagrams 13-23
13.7.1 Selecting Data Type for the X- and Y-axis 13-26
13.7.2 Result Graphics (Equilibrium Diagram) 13-27
13.7.3 Equilibrium Diagram Table 13-31
13.8 Non-ideal mixture: GaAs Example with Activity formulae 13-32
13.9 CaCO3 Example (Aqueous solution exists) 13-34
13.10 Vapor Pressures 13-38
14. HSC EQUILIBRIUM MODULE SAMPLES 14-1
15. CELL EQUILIBRIA 15-1
15.1 Cell Module 15-3
16. FORMULA WEIGHTS 16-1
17. Eh - pH - DIAGRAMS (Pourbaix-diagrams) 17-1
17.1 Introduction 17-1
17.2 Chemical System Specifications 17-4
17.3 Eh - pH - Diagram Menu 17-6
17.4 Normal Eh-pH-Diagrams 17-9
17.5 Specifications for Combined Diagrams 17-14
17.6 Combined Eh-pH-Diagrams 17-18
17.7 Calculation Results of Combined Diagrams 17-21
17.8 Eh - pH - Diagrams in Practice 17-21
18. Ep-pH-Samples 18-1
19. H, S, C AND G DIAGRAMS 19-1
20. DIAGRAM GRAPHICS 20-1
20.1 Graphical Objects 20-1
20.2 Formatting the Diagram 20-5
20.3 Editing and Combining Diagrams 20-11
21. PHASE STABILITY DIAGRAM 21-1
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21.1 Tpp Diagram Module 21-2
21.2 Tpp Diagrams 21-4
21.3 Lpp Diagram Module 21-5
21.4 Lpp Diagram Menu 21-7
21.5 Lpp Module Diagram 21-8
22. MINERALOGY ITERATIONS 22-1
23. COMPOSITION CONVERSIONS 23-1
24. ELEMENTS MODULE 24-1
25. WATER 25-1
25.1 Basic Calculation Procedure 25-2
25.2 Calculation examples 25-5
25.2.1 Ice melting at high pressure 25-5
25.2.2 Evaporation process in a heat recovery boiler 25-7
25.2.3 Steam turbine process 25-8
25.3 Detailed Description 25-9
25.3.1 Pressure correction in the database 25-9
25.3.2 Basic theory 25-12
25.4 Limitations 25-13
26. UNITS MODULE 26-1
27. EXCEL ADD-IN FUNCTIONS 27-1
27.1 Getting started 27-1
27.2 Opening and moving files that use HSC 5.0 functions 27-1
27.3 Brief description of the functions 27-3
27.4 More about registering DLL-files 27-6
27.5 Unactivation of Excel Add-In Functions 27-6
28. HSC - DATABASES 28-1
28.1 Database Menu 28-1
28.2 Notations and Abbreviations used in the Database 28-2
28.2.1 HSC Formula Syntax 28-4
28.3 Reference States 28-7
28.4 Aqueous Ions 28-7
28.5 Search Option 28-9
28.6 Finding Species with the same Stoichiometry 28-11
28.7 Listing Species Names 28-13
28.8 Listing Species Formulae 28-14
28.9 Listing Species Data in the Own and Main Database 28-16
28.10 Editing Data in Own and Main Database 28-18
28.11 Saving Data in Own Database 28-20
28.12 Fitting Cp Data 28-26
28.13 Converting Cp Functions 28-27
28.14 Converting Thermochemical Data to H, S and Cp format. 28-29
28.15 Convert Database File Format 28-31
28.16 Converting old HSC 2.0 Databases to HSC 4.0 Format 28-34
28.17 Selecting Active Databases 28-35
28.18 Color Codes 28-36
29. HSC FORMULA SYNTAX FOR HYDROCARBON SPECIES 29-1
29.1 Basic hydrocarbons, CxHy 29-1
29.1.1 Appendage groups 29-2
29.1.2 Aromatic compounds 29-2
29.2 Halogen compounds 29-2
29.3 Hydrocarbons containing nitrogen 29-3
29.3.1 Amines, R-NH3, R1-NH-R2, R1, R2-N-R3 29-3
29.3.2 Amino acids 29-3
29.3.3 Hydrazines, R-NH-NH3 29-3
29.3.4 Amines, R-C=0 -NH2 29-4
29.3.5 Nitriles, R=N 29-4
29.3.6 Nitro-compounds, nittrates, R-NO2 29-4
29.4 Hydrocarbons containing oxygen 29-4
29.4.1 Ethers, R1-O-R2 29-4
29.4.2 Aldehydes, R-C=0-H 29-5
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29.4.3 Ketones, R1-C=O-R2 29-5
29.4.4 Esters 29-5
29.4.5 Alcohols and carbohydrates 29-5
29.4.6 Phenols 29-6
29.4.7 Acids 29-6
29.5 Hydrocarbons containig sulfide 29-7
29.5.1 Thiols, R-SH 29-7
29.5.2 Sulfides, thia-compounds, R1-S-R2 29-7
29.5.3 Disulfides, dithia-compounds, R1-S-S-R2 29-7
29.5.4 Sulfoxides 29-7
29.5.5 Sulfones 29-7
29.6 Reference 29-7
30. ACKNOWLEDGMENTS 30-1
31. THERMOCHEMICAL DATA SOURCES 31-1
32. REFERENCES 32-1
33. DATA REFERENCES 33-1
34. SPECIES 34-1
35. HSC DLL TOOLS 35-1
35.1 Getting Started 35-1
35.2 Example Files 35-1
35.3 Description of available Subroutines 35-4

40. HSC-SIM USER'S GUIDE 40-1


41 SIM FLOWSHEET EXAMPLE 41-1
50. DATA FIT MODULE 50-1
54. HSC-MAP MANUAL 54-1
55 MAP BASICS 55-1
56. SIM FLOWSHEET WIZARDS 56-1
57. MINERAL BASED MODELS 57-1
58 HSC GEO 58-1