Outokumpu HSC Software for Windows
Chemical Reaction and Equilibrium Software

HSC Software offers a quick and easy way to solve chemical reaction
problems on your personal computer. The HSC has a wide range of
application possibilities in industry, research and education. All
calculations utilize automatically integrated thermochemical database that
includes more than 5600 compounds.

Overview

The current version of HSC Software offers seven calculation options for
different types of chemical problems. All these options utilize
automatically the same HSC database which is integrated into HSC
Software.

Computations are completely menu-driven, with on line help immediately
available by pressing Help buttons. The help dialog provides brief
instructions, examples, and theoretical considerations to aid in the
interpretation of results, which are presented as tables, pictures and
diagrams.

As an HSC user, you can test an idea easily on the computer, before getting
involved with any expensive and time consuming laboratory or
industrial-scale experiments. The results of HSC will show, for example,
the effect of temperature or raw material amount on the compositions of
products and by products.

HSC Software helps to avoid expensive trial-and-error chemistry, allowing
the chemist or engineer to set up optimum reaction conditions for his
experimental investigations. The payback time for the HSC is extremely
short, as even one useless laboratory experiment can cost more than one
HSC package.

Reaction Equations

Traditionally, researchers have tested their ideas by writing out reaction
equations, and then calculated equilibrium constants and heats of
reactions from standard thermochemical data. A time-consuming search for
this data with standard state conversions was, however, needed.

HSC does all the above instantly - you simply type the reaction equation in
the input field and HSC gives to you the heat of the reactions and
equilibrium constants at any temperature. HSC even checks the elemental
balance and gives potentials vs. the standard hydrogen electrode for
electrochemical reactions.

The calculated heat of reaction is the amount of heat that will be absorbed
or released in the reaction. The equilibrium constant predicts the
direction of the reaction. User input may be in the form of simple
formulas or chemical reactions.

Heat Balances

Heat balance calculations are needed to estimate the energy requirements
and the cost of the process, as well as the operation preconditions. In
fact no process will work if the heat balance is not met.

Input and output species as well as their amounts and temperatures are
needed for the calculations. HSC recalculates the heat balance each time
the initial conditions are changed. In this way one can, for example, find
the optimum preheating temperature for raw materials to offset electrical
heating of a reactor system.

Theoretical heat balances can be calculated by taking species and amounts
from the reaction equations or equilibrium calculations. Real heat
balances can be calculated by taking species and amounts from experimental
results.

These balances are very useful when scaling up processes from laboratory to
industrial scale.

By pointing and pressing on the appropriate buttons, the user can select
either celsius or kelvins for temperature, moles or kilograms for amounts
and calories or joules for energy units.

The Temp Bal button is used to get product temperature at zero heat
balance. In the case of gaseous combustion processes with zero heat
exchange to the environment, this yields the adiabatic flame temperature.

Both input and results can be saved as text files by pressing Save button.
This assures the files will be available later for editing in HSC or use
in other programs.

Equilibrium Compositions

Equilibrium calculations offer a practical way to observe the effects of
process variables, such as temperature and amounts of raw materials on
product composition.

With this program option you can calculate equilibrium composition and
amounts of prevailing phases in any reactor. You only specify the raw
material amounts, temperatures and the species of the system. These
species can be specified by selecting the elements of the system, or
typing the formulas, or by editing the old file. Activity coefficients can
be given, if necessary, as constants or as functions of temperature and
composition.

Calculations can be repeated at stepwise intervals over the range of raw
materials amounts, reaction temperatures or pressures in order to
visualize the effect of these process variables. For example, you can
observe the effect of temperature on arsenic evaporation from copper-iron
sulfides, or the effect of chlorine feed on titanium chlorination.

Equilibrium compositions are calculated using the Gibbs Free Energy
Minimation method as soon as the user saves the input data by pressing
Save button. The results can then be presented graphically as a function
of raw material amount, temperature, partial pressure, etc.

A special Cell Equilibrium calculation option is also available for
calculating charge and composition of phases in electrochemical cells,
such as batteries.

Scale settings can be changed by pressing Scale button. 

For example, you can select from linear and logarithmic scale and set
maximum and minimum values for x- and y-axis.

The tabular numerical data which is used to draw the diagram can be saved
as normal text files by pressing Table button. These files can be read,
for example, in spreadsheet programs for further calculations.

A paper copy of the diagram can be obtained at the highest resolution of
your Windows-supported printer by pressing Print BW button. If you have a
color printer press Print Col button.

Formula Weights

The simplest calculation option is a versatile program for calculating
formula weights. It accepts any form of chemical formula using
conventional organic or inorganic expressions (without superscripts and
subscripts).

The program displays the formula weight and elemental composition as both
weight and atomic percentages. A paper copy of the results is immediately
available by pressing Print button.

Phase Stability Diagrams

Phase stability diagrams offer a quick way to locate the stability regions
of different phases at varying partial pressures of oxygen, sulfur,
chlorine, nitrogen oxide, etc. The diagrams are quickly constructed in the
following steps:

-Select the three elements and press OK button. 
-Select species as well as the x- and y-axis. 
-Press Go to PSD button to see the diagram.

Labels can be relocated with the mouse; scales can be changed by pressing
Menu button; fonts can be changed by pressing Font button, titles can be
edited directly in the title fields.

If you want a paper copy of the diagram press Print button and you will get
a copy at the best resolution of any MS Windows - supported printer.

Eh - pH - Diagrams

Knowledge of the stabilities of ionic and non-ionic species in water
solutions is critical to understanding problems of corrosion, dissolution,
leaching and selective precipitation. This information can be displayed
graphically by Eh - pH - diagrams.

With this calculation option you can easily draw simple diagrams with only
one element and H20 as well as more complicated diagrams with several
elements.

The dotted cyan lines indicate the stability area of water. Stability
regions of ions can be outlined with blue lines if necessary.
Concentrations of the elements as well as scale settings can be changed by
pressing Menu button.

High resolution paper copies can be produced by pressing Print BW or Print
Col buttons, as with the other calculation options.

System Requirements

MS Windows 3 or later. Minimum hardware needed: 286-based PC, 2 MB RAM,
hard disk, EGA card and mouse. Faster 386 or 486 systems with math
coprocessor are, however, recommended.

Outokumpu RESEARCH, P.O. Box 60, SF-28101 Pori, Finland
Tel: +358 39 82 6111
Fax: +358 39 82 7310

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