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chemistry


Calculations in a chemistry style


David Bradley finds that the chemistry content more than makes up for the not so fashionable style in this Finnish software package

If first impressions are anything to go by, then you might assume that the latest release of Outokumpu HSC Chemistry (version 5.1) is a rather clunky Windows program for chemists. The main user interface is not stylish to my eye. But, if you can put aside the aesthetics, you will find a powerful package where content over GUI fashion is the more important consideration.

The name HSC comes from the abbreviations for enthalpy (H), entropy (S) and heat capacity (C). Outokumpu is a Finnish company and its database contains these properties for some 17,000 chemical compounds (2,000 more than version 4). Were all this data written out, the company says it would fill 17 thick books! The system can be applied in a multitude of tasks to these compounds. Each task is spawned from the user interface in what amounts to a specially adapted spreadsheet window. Indeed, version 5.1 allows chemists to investigate chemical reaction and equilibria calculations using 14 calculation modules accessible through that user interface.

The database contains enthalpy, entropy, and heat capacity properties of some 17,000 chemical components

Several kinds of chemical reactions and equilibria calculations are available: reaction equations, H, S, C and G diagrams, heat and material balances, phase-stability diagrams, heat-loss calculations, mineralogy iterations, equilibrium compositions, composition conversions, electrochemical equilibria, elements, formula weights, water (steam tables), eH - pH diagrams and units. So, something for everyone, really. HSC's objective is to make conventional thermodynamic calculations fast and easy and as such the program will find application in scientific education, industry and research. The applications can range from thermochemical calculations required for the development of new chemical processes and the optimisation of old methods, to the creation of chemistry practical lessons and tests in universities and in schools.

The developers point out that, traditionally, thermodynamic calculations based on experimental or assessed data have utilised stability functions in various thermodynamic data books and papers. The difficulty in using these is in searching out the useful data, and in applying often complex or tiresome calculations, as well as ironing out inconsistencies arising from different selections of standard and reference states. So, HSC could provide a time saving for those who regularly search the literature for both equations and parameters to fit to their own experimental set-up.

HSC can save time on thermodynamic searches and calculations

It is possible, for instance, to use HSC Chemistry's powerful calculation methods for studying the effects of different variables on any of a multitude of chemical systems at equilibrium. Simply provide the appropriate module with the raw materials, quantities and baseline reaction conditions of almost any chemical process. The program will quickly generate the amounts of product that one could expect from the reaction. It is possible to carry out heat and material balance calculations for those processes too, which is a far smarter approach than conventional manual methods for those without a chemical engineering background. The unique eh-pH diagrams module then adds an interesting option to study the dissolution and corrosion behaviour of various materials, perhaps those that might be used as reaction vessels for that reaction.

The makers admit that HSC Chemistry does not solve all chemical problems, because it does not take into account the kinetics (rates) of the chemical reactions and the 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.

There have been many improvements over the previous version 4. The new version 5 contains several new calculation routines, new properties and a larger database with updated data. The familiar HSC style user interface and file formats have been maintained in order to minimise the training requirements for current HSC users. As I mentioned at the outset, this user interface looks less than 'modern', one might say, but the new features far outweigh my personal problem with the aesthetics.

Whereas HSC version 4 calculated only one balance area at a time, the latest release can handle up to 127 balances all at the same time. Balance areas can, should the need arise, be connected with each other using cell references or built-in element amount functions. Temperatures can also be used as variables, which makes one wonder how the previous version operated without this parameter. A target routine function is also available in the Diagram option, while the new stream elemental composition calculator allows all the usual calculations of percentage masses to be carried out neatly.

For the sake of report writing, graphical objects can now be added to sheets. The new Drawing Toolbar, meanwhile, may be used to draw basic graphical objects (lines, arrows, rectangles, ellipses) in HSC diagrams. These shapes may be used, for example, to illustrate experimental conditions. Drawing Objects may be created and edited with the mouse, or using the Object Editor, which enables very precise editing using numerical values directly. Any Drawing Object can be fixed so that it can be used in all diagrams or it may be saved in one of the more than 30 file formats available, such as JPG, BMP, for later use in other files.

Some fairly versatile formatting options can also be used to edit lines or fill shapes with colour, adjust line widths and change styles. It is also easy to combine several diagrams using the appropriately named HSC Image Combiner. This works only if the same X- and Y-scales have been used, but the Diagram Grid format option and various formatting options for diagram curves make the whole process of diagram construction a lot easier than working in a dedicated graphics package for the non-artistic worker.

There is also now a link to the new Steam Enthalpy Calculator as well as the Heat Loss routine, making it easier to step laterally while working on one function to view information on these aspects of a reaction and, for instance, include them in a report.

An important feature of the system for many users will be the HSC Excel Add-In. This makes the native HSC functions and databases available directly within a normal Microsoft Excel spreadsheet, and allows users to create their own highly specialised applications with the various Excel Add-In functions. The functions, as you would expect, work like any other Excel functions such as the SUM function. For example, H('FeO';500) function returns the enthalpy of iron(II) oxide, FeO, at 500 Kelvin. Another example is the WTP('Na';'Na2SO4') function, which will return the weight percent of sodium in sodium sulphate. There are 45 different HSC functions that can be utilised in Excel through automatic reading of the HSC database.

The quality of the database is much improved over the previous version, with expanded temperature ranges for the available data; a new Warnings routine for temperature range extrapolation keeps your feet firmly on the ground. On the other hand, the new water data at pressures from 0.01 - 1000 bar added allows users to have their head in the clouds, so to speak. And with all this extra information, heavy users can thank Outokumpu for having lifted the ceiling of 2000 species on the Search routine.

The new Heat Loss Module allows one to estimate heat loss values needed in the Balance module. You first specify the wall layers, layer materials and thickness of these layers and can then carry out two basic types of calculations. First, a temperature profile with fixed heat loss and one temperature point. Second, calculating heat loss with two fixed temperature points will return the heat loss, but also the temperature profile. Inherent in the module is the ability to handle conduction (integrated with 718 substances), convection (integrated with 111 substances) and radiation (integrated with some 61 surface materials) properties as functions of temperature. Fixed values can also be applied for various calculations using the aptly named Fix Value button, and these are shown in red on the calculation sheet.

The module allows temperature profile and other user-specified parameters to be displayed in a graph, while the Target dialogue can be opened to help you find minimum layer thickness, for example. As you would expect, the calculation specifications can be recorded in a file for re-use later. The system also allows for gas radiation and so can be used to incorporate data for water vapour, carbon dioxide, carbon monoxide, nitric oxide, sulphur dioxide and methane gases. It is straightforward to edit or add new data to these databases.

Another intriguing module, new to version 5.1, is the Steam Calculator module. This virtual device offers a rather convenient way to estimate enthalpies, entropies and densities of steam, water and ice without users having to resort to the traditional Steam Tables and Mollier Diagrams. It covers the range 4 - 2273 K and 0.01 - 1000 bar. The process of obtaining steam enthalpies is often critical in calculating the heat and material balances of boilers, turbines and reaction vessels.

The evolution of version 5.0, version 5.1 now also has two additional useful tools. The 'HSC DLL Tools' can be used to open native HSC functions and the database with the programming languages Visual Basic 6, Visual C++, and Delphi applications. The new 'Key Word Find' option in HSC database dialogues allows users to find, for example, all the species which contain a particular keyword, such as benzene. This latter addition was inspired by user feedback asking for a way to isolate organic species.

All in all, an excellent package with a 22 year pedigree. The makers admit the HSC user interface could be better, but they also told us that many HSC users like it very much.

Installation of HSC Chemistry 5.1, which repaired the various bugs in version 5.0, is pretty routine and follows the usual pattern for most other MS Windows programs. I experienced no glitches on a Windows Me machine.

System Requirements: All flavours of MS Windows after 95, i.e. Windows 95, 98 (+SE recommended), NT (+SP6), Me (+Security update + System update), 2000 and XP, can run HSC. The hardware specification is minimal compared to many other modern Windows programs, allowing users with a Pentium 100 MHz or faster. At least 64 MB of RAM, 65 MB of hard disk space for setup and a VGA monitor, Windows-compatible mouse will be suitable. However, the makers suggest a more average machine would allow users to get the most out of the HSC package - a fast Pentium processor, 256 MB of memory, fast video graphics card and fast hard disk. These would, they say, 'improve working efficiency decisively'.


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