F*A*C*T - AQUALIB-Web

Instructions: Enter up to 3 reactants (including water) that contain a total of up to 5 different elements. The default setting is for the reaction between 1 kg water, 1 mole Zn and 0.1 mole HCl (i.e. [HCl] = 0.1m) at 25 C and 1 atm. The Output options control the type and length of printed output but do not affect the calculated equilibrium; 'Concentration cut-off' drops species below this value from the output; 'Format' displays the results in ChemSage format familiar to ChemSage users, FACT format familiar to F*A*C*T users, or Extended for both; 'Distribution' gives equilibrium distribution of elements in the product phases.

Aqualib-Web calculates the most stable products for a given set of reactants. Thermodynamic data are drawn from the F*A*C*T pure substances database and may be listed by Compound-Web. Here, in Aqualib-Web, you arelimited to 3 reactants and 5 elements, and the possible products are an ideal dilute aqueous solution in equilibrium with an ideal gas phase and pure solids at 25 C and 1 atm. Solute - solute interactions are ignored and any non-ideal solutions (for example alloys, ceramic oxides, or concentrated aqueous solutions with Pitzer parameters) are dropped from the calculation and organic species are limited to 4 carbon atoms.

In the complete Equilib module of the

package, you may enter up to 48 reactants containing up to 32 elements. Possible products may include non-ideal solutions (real gases, slags, molten salts, mattes, ceramics, alloys, dilute solutions, aqueous, etc.) from the

and SGTE solution databases that incorporate various solution models (Margules polynomials, Unified Interaction Parameter Formalism, Quasi-chemical model, Sub-lattice models, Pitzer parameters, etc).

Equilib offers great flexibility in the way the calculation may be performed. For example, a choice of units (wt.%, C, F, psi, CuFt, btu, kwh ...); metastable equilibrium; introduction of activity coefficients; private compound and solution data; aqueous systems (dilute or concentrated); real gases; compressibilities of condensed phases (for the geologists); open or closed system calculations; phase mapping; phase targeting; fixed product activities (Equilib computes the reactant moles); predominance calculations (Equilib selects the most prominent products); graphical and spreadsheet output for Lotus 1-2-3, Microsoft Word, Excel, etc.; background (macro-processing) calculations for extremley large systems. You may supply the product temperature, pressure or volume, or you may constrain the approach to equilibrium in a variety of ways such as adiabatic reactions, isentopic, fixed volume change, etc ...