More examples and exercises for testing and re-run can be found in classical textbooks of hydrochemistry.
#WATER CHEMISTRY CALCULATOR HOW TO#
The software aqion is shipped with a set of example solutions (input waters) and a tutorial how to attack typical water-related problems (online-manual with about 40 examples). The equilibrium constants K i are taken from the thermodynamic database wateq4f. To solve Eq.(4) aqion adopts the numerical solver from the open-source software PhreeqC. Which is the objective function of the Newton–Raphson method. primary species), that combines to form N S secondary species i, is represented by a set of mass-action and mass-balance equations: In a nutshell: A system of N B independent basis components j (i.e. The program aqion belongs to the category LMA approach. There are two fundamental approaches in hydrochemistry: Law of mass action (LMA) and Gibbs energy minimization (GEM). only aqueous solutions with ionic strength ≤ 0.7 mol/L (no brines)īasic algorithm & numerical solver.only equilibrium thermodynamics (no chemical kinetics).only inorganic species (no organic chemistry).Geochemical modeling (in simplest form).Calculates reduction-oxidation ( redox) reactions.Calculates mineral dissolution, precipitation, and saturation indices.Calculates the calcite-carbonate system (closed/open CO 2 system, Langelier Saturation Index).Calculates pH of solutions after addition of chemicals ( acids, bases, salts).Calculates aqueous speciation and complexation.Calculates physico-chemical parameters: alkalinity, buffer capacities ( ANC, BNC), water hardness, ionic strength.Validates aqueous solutions (charge balance error, parameter adjustment).The project is active with 1-2 updates per month. Version 1.0 was released in January 2012 (after a half-year test run in 2011). Then, the output is translated into the "language" of common use: molar and mass concentrations, alkalinity, buffer capacities, water hardness, conductivity and others. The program mediates between two terminological concepts: The calculations are performed in the "scientific realm" of thermodynamics (activities, speciation, log K values, ionic strength, etc.). In order to flatten the steep learning curve aqion provides an introduction to fundamental water-related topics in form of a "chemical pocket calculator". Most of the hydrochemical software is designed for experts and scientists.
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