Upgraded software for fast, on-screen simulation of process chemistry

Citation

(2001), "Upgraded software for fast, on-screen simulation of process chemistry", Pigment & Resin Technology, Vol. 30 No. 4. https://doi.org/10.1108/prt.2001.12930dab.006

Upgraded software for fast, on-screen simulation of process chemistry

Upgraded software for fast, on-screen simulation of process chemistryKeywords: Outokumpu Research, Computer software, Chemical industry, Simulation

The latest version 4.1 of HSC Chemistry® software from Outokumpu Research Oy (available for Windows 95, 98 and NT) is reported to contain new calculation modules, new properties and a significantly increased and upgraded database of over 15,000 compounds (compared with 11,000), which now includes additional data such as structural formulae, chemical names, common names, CAS numbers, melting points, boiling points etc.

HSC Chemistry is designed to analyse chemical reactions and equilibria in process chemistry. It is said to be used in process development and education by the world's largest chemical and metallurgical companies and most prominent universities in 65 countries.

HSC Chemistry 4.1 consists of 12 calculation modules, displayed as options in the main HSC menu: reaction equations; heat and material balances; equilibrium compositions; electrochemical cell equilibria; formula weights; phase stability diagrams; Eh-pH diagrams; enthalpy, entropy, heat capacity, Gibbs energy and Ellingham diagrams; mineralogy iterations; composition conversions; units conversions; and properties of elements.

All calculation modules automatically use the same thermochemical database, which contains enthalpy (H), entropy (S) and heat capacity (C) data on all 15,000 compounds; hence the name HSC. These data are based on the huge amount of experimental work carried out over the last 100 years in laboratories all over the world.

All computations are menu-driven and the software is considered an ideal tool for education and for testing hypotheses by setting up optimum reaction conditions on the computer, before undertaking costly and time-consuming laboratory or pilot-scale experiments.

The heat and material balance module now includes a new target calculation feature for iteration of sequential variable values in order to reach specific target values; a new graphics feature to produce diagrams of heat balance calculation sheets; and the facility to import MS Excel sheets and save files in Excel format.

The calculation reliability and speed of the Gibbs solver in the equilibrium calculations module is said to have been improved. Species tables and diagrams can now be printed in any size and the number of pure substances that can be displayed in a diagram increased from 99 to 999. The enthalpy of a reaction can also be included in a diagram. Input files for GTT Technologies ChemSage 2, 3 and 4 versions can also be created.

Phase stability diagrams with temperature as the x-axis and a selected partial pressure as the y-axis can now be drawn using the new Tpp phase stability module, as well as diagrams with partial pressures on both axes. Such diagrams may be used, for example, to estimate the stability of phases and compounds in chemical processes under different conditions or to evaluate which condensed substances may become stable when process gas temperature decreases.

Eh-pH diagrams are traditionally used to estimate the prevailing species in aqueous solutions as a function of pH and chemical potential. New features include the facility for several diagrams with different concentrations, temperatures or main elements to be combined in a single diagram; and the selection of different electrode potential scales hydrogen, calomel and Ag/AgCI scales.

Eight new diagram types can now be drawn as a function of temperature: H enthalpy, H enthalpy (latent), S entropy, Cp heat capacity, G Gibbs energy, H, S and G (Ellingham) diagrams.

The new mineralogy module offers three tools for converting elemental analyses into mineralogical analyses – the solve method using matrix-algebra, the automatic iterative method, and the manual iterative method which match given elements to given substances by changing the species contents to achieve the given elemental compositions.

The new elements module claims a quick way of comparing the basic properties of elements in either tabular or graphical format.

The units conversion module is said to be a simple tool for fast conversion of the many different types of energy, temperature, mass and volume units used in thermochemical and engineering calculations. Some 90 different quantities and 444 units are available and the module also offers data sheets for chemical constants, particle mesh sizes, air humidity and water pressure tables.

Details available from: Outokumpu Research Oy. Tel: +358 2626 6111; Fax: +358 262 65310; Web site: www.outokumpu.com/hsc