|
HSC CHEMISTRY - Chemical Reaction and Equilibrium Thermodynamics
Windows 2000/XP
Chemical Reaction and
Equilibrium Software
HSC Chemistry 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
15000 compounds.
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 needed, however.
HSC does all the above instantly - you
simply type the reaction equation in the input field and HSC gives you the heat
of the reactions, equilibrium constant at any temperature and amount of species.
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:
Na2SO4
Mg = Mg(g)
2Al + 3/2O2(g) = Al2O3
H2O = 1/2O2(g) + 2H(+a) +
2e-
Ag = Ag(+a) + e-
3NO2(-a) + H(+a) = 2NO(g) + H20 +
NO3(-a)
2Al(+3a) + 3S(-2a) + 6H2O = 2Al(OH)3 + 3H2S(g)
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 every time the initial conditions are changed. In this way you can,
for example, find the optimum preheating temperature for raw materials to
offset electrical heating of reactor system.
Theoretical heat balances
can be 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 the 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 or reaction temperatures 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
energy minimization method as soon as the user saves the input data by
pressing the Save button. The results can raw material amount, temperature,
then be presented graphically as a function of partial pressure,
etc.
You can select linear or logarithmic scale and set maximum and
minimum values for the x- and y-axis.
The tabular numerical data which
is used to draw the diagram can be saved as a normal text files by pressing
the 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 the Print BW button. If you have a color printer press the Print Col
button.
A special Cell Equilibrium
calculation option is also available for calculating charge and composition of
phases in electrochemical cells, such as batteries.
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).
Typical entries might be:
NaBO3*4H2O,
H2(Sn(OH)6), (C2H5)2O, etc.
The program displays the formula
weight and elemental composition as both weight and atomic percentages. A paper
copy of results is immediately available by pressing the 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 the OK button.
- Select species as well as the x- and y-axis.
- Press the Go to PSD button to see the diagram.
Labels can be relocated with the mouse; scales can be changed by pressing the Menu button; fonts can be
changed by pressing the Font button, titles can be edited directly in the
title fields.
If you want a paper copy of the diagram press the 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 element and H2O 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 the Menu button.
High resolution
paper copies can be produced by pressing Print BW or Print Col buttons, as
with the other calculation options.
HSC 6.0 is also now available:
The old HSC Chemistry® 5.1 software is made for the simulation and modeling of
single chemical reactions and unit processes. The new HSC Chemistry®
 6.0 will
expand the scope of the old HSC 5.1 software to include the simulation and
modeling of the whole process, made up of several unit processes.
HSC Chemistry 6.0 has many new features:
- The new Sim module with versatile auxiliary Data, Data-Fit and Geo modules
- Larger H, S and Cp database with more than 20 000 species (HSC 5.1 has 17 000
species). Several other fixes have also been made to the database
- New Excel Add-In interface with better compability with different Excel
versions and different computers
- New Excel Add-In functions like StreamEQ for equilibrium calculations
- The printing and copy-paste options of the HSC modules has been improved
- The compatibility with Windows XP has been improved with several code changes
and a new installation routine
- Working demo of the new GPS-based Material Map module
- Many other small bug fixes and new properties
- The familiar the HSC style, user interface and file formats have been
maintained in order to minimize the training requirements for current HSC users.
If you have any further queries concerning this
software, please drop us a note
and we will get back to you as soon as possible.
Purchase Online
We have a number of purchase options available in our
store. Our goal is to ensure that you feel comfortable in buying our
software. We therefore employ the highest level of security for online
transactions and accept all major credit cards as well as various options
to purchase such as electronic fund transfer (EFT) or bank draft. Should
you prefer not to provide your details online, we understand and ask that
you send us an email
requesting a pro-forma invoice for the
software in question. Please include relevant company details should you
decide on this option.
We have been selling software via the internet for many years, and
have a list of satisfied customers from across the globe. Should you require references from
some of these companies and individuals please let us know.
  
Purchase Online
Should
you like to download a demo of this software, it is available by
clicking the link below.
|
|
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.
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.
