HSC Chemistry® 5.1
0 - 3
A. Roine
October 31, 2002
02103-ORC-T
Outokumpu HSC Chemistry® for Windows
Chemical Reaction and Equilibrium Software
with Extensive Thermochemical Database
User's Guide
Version 5.1
Antti Roine
02103-ORC-T
Outokumpu Research Oy
Information Service
P.O. Box 60
FIN - 28101 PORI
FINLAND
Fax:
+358 - 2 - 626 - 5310
Tel:
+358 - 2 - 626 - 6111
E-mail: hsc@outokumpu.com
www.outokumpu.com/hsc
ISBN 952-9507-08-9
Appendice
Appendices
Related reports
99079-ORC-T, 97036-ORC-T, 94027-ORC-T
Project number
24282, 24292
Keywords
Thermodynamics, Thermochemistry
ISBN
952-9507-08-9
ABSTRACT
HSC Chemistry is designed for various kinds of chemical reactions and equilibria calculations. The current version contains fourteen calculation modules displayed as fourteen 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 name of the program is based on the feature that all fourteen 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.
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
6-5
6.6
Improved Equilibrium Module
6-7
6.7
New Heat Loss Module
6-8
6.8
New Steam Calculator Module
6-11
6.9
New Help Routine
6-12
6.10
Other Improvements
6-12
6.11
New Windows Me, 2000 and XP Compatibility
6-12
6.12
What’s New in HSC Chemistry 4.0
6-13
7.
INSTALLATION TO HARD DISK
7-1
7.1
System Requirements
7-1
7.2
Installation
7-1
7.3
Important Notes
7-2
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
9-2
9.4
Using the Help Button
9-3
10.
REACTION EQUATIONS
10-1
10.1
One Chemical Substance
10-1
10.2
One Chemical Substance Results
10-3
10.3
Reaction Equations
10-5
10.4
Reaction Equations Results
10-10
11.
HEAT AND MASS BALANCE
11-1
11.1
Basic Calculation Procedure
11-2
11.2
Formatting the Worksheet
11-4
11.3
Specification of Substance Groups (Streams)
11-5
11.4
Formulae in the Cells
11-7
11.5
Elemental Compositions
11-9
11.6
Additional Sheets
11-11
11.7
Target Dialog
11-11
11.8
Graphics
11-13
11.9
Multiple balance areas
11-15
11.10
General Considerations
11-21
11.11
Heat Balance Examples
11-23
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)
12-7
12.3
Detailed Description of the Program
12-9
12.3.1
Using the Fix Value Button and the logic behing it
12-9
12.3.2
Main Window
12-10
12.3.3
Conduction Database
12-12
12.3.4
Convection Database, Table sheet
12-13
12.3.5
Convection Database, Function sheet
12-14
12.3.6
Surface Radiation Database
12-15
12.3.7
Gas Mixture Radiation Calculator
12-16
12.3.8
Practicle Radiation Calculator
12-17
12.3.9
Target Calculations (Target Dialog)
12-18
12.3.10
User-specified diagrams (Diagram Dialog)
12-19
12.3.11
Limitations
12-21
12.4
Basic Theory behind Heat Transfer
12-23
12.4.1
Conduction
12-25
12.4.2
Convection
12-27
12.4.3
Radiation
12-34
13.
EQUILIBRIUM MODULE
13-1
13.1
Starting from defining the Elements
13-3
13.2
Giving Input Data for Equilibrium Calculations
13-5
13.3
Aqueous Equilibria
13-11
13.4
General Considerations
13-12
13.5
Limitations
13-15
13.6
Calculation Routines
13-16
13.6.1
GIBBS Equilibrium Solver
13-16
13.6.2
SOLGASMIX Equilibrium Solver
13-17
13.7
Drawing Equilibrium Diagrams
13-18
13.7.1
Selecting Data Type for the X- and Y-axis
13-20
13.7.2
Result Graphics (Equilibrium Diagram)
13-21
13.7.3
Equilibrium Diagram Table
13-24
13.8
Non-ideal mixture: GaAs Example with Activity formulae
13-25
13.9
CaCO3 Example (Aqueous solution exists)
13-26
13.10
Vapor Pressures
13-28
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
17-3
17.3
Eh - pH - Diagram Menu
17-5
17.4
Normal Eh-pH-Diagrams
17-8
17.5
Specifications for Combined Diagrams
17-13
17.6
Combined Eh-pH-Diagrams
17-15
17.7
Calculation Results of Combined Diagrams
17-17
17.8
Eh - pH - Diagrams in Practice
17-17
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
20-10
21.
PHASE STABILITY DIAGRAM
21-1
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
25.5.1
Ice melting at high pressure
25-5
25.2.2
Evaporation process in a heat recovery boiler
25-6
25.2.3
Steam turbine process
25-7
25.3
Detailed Description
25-8
25.3.1
Pressure correction in the database
25-8
25.3.2
Basic theory
25-10
25.4
Limitations
25-11
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
27-2
27.4
More about registering DLL-files
27-5
27.5
Unactivation of Excel Add-In Functions
27-5
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
28-6
28.4
Aqueous Ions
28-6
28.5
Search Option
28-8
28.6
Finding Species with the same Stoichiometry
28-9
28.7
Listing Species Names
28-10
28.8
Listing Species Formulae
28-11
28.9
Listing Species Data in the Own and Main Database
28-12
28.10
Editing Data in Own and Main Database
28-13
28.11
Saving Data in Own Database
28-14
28.12
Fitting Cp Data
28-19
28.13
Converting Cp Functions
28-21
28.14
Converting Thermochemical Data to H, S and Cp format.
28-22
28.15
Convert Database File Format
28-24
28.16
Converting old HSC 2.0 Databases to HSC 4.0 Format
28-27
28.17
Selecting Active Databases
28-28
28.18
Color Codes
28-29
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
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