Aqueous Electrolytes Solver


 Your Aqueous Chemistry Assistant

Modeling aqueous phase chemistry : AESolve is a powerful, yet user-friendly simulator for performing complex equilibrium calculations on aqueous electrolyte systems. It allows for obtaining insight into your water chemistry at the click of your mouse! Since dissociation of weak electrolytes yield many additional (charged) species in solution, these calculations can become tedious. Even for a small number of components, modeling the equilibrium situation already involves many non-linear algebraic equations that need to be solved simultaneously. This number only increases if non-ideality is taken into account by means of G-Excess models. AESolve does all this automatically! For example: a system initially containing only phosphoric acid and sodium bicarbonate, already yields 93 equations (including description of a gas phase and using the Davies model)! Nevertheless, AESolve finds a solution in less than two seconds on a modern PC. Please refer to the user manual for more in depth information.

Fields of Application : AESolve is a powerful tool for any situation where aqueous phase chemistry plays a role, both in production and in R&D environments. A number of specific areas of interest include:

Biotechnology and Pharmaceutical Industry : Design your fermentation media with a click of the mouse, test the buffer capacity of your media or investigate the effects of formation of your products.

Food and Dairy Industry : Soft drinks, dairy products, water activity calculation (biodegradability of foodstuffs), buffer capacities, acidity etc.

Geophysics : Carbon dioxide equilibria, sea water, carbonate and phosphate formation etc.

Green House Technology and Fertilizer Dosing : AESolve can be used to calculate specific fertilizer formulations used in modern green houses. Important parameters such as pH, water activity and electrical conductivity are easily calculated.

Educational Purposes : Since AESolve is very user-friendly and knowledge of numerical modeling, thermodynamics or electrolyte chemistry is not required, the program is very useful for obtaining insight in the behavior of aqueous phase chemistry.

The Solver Engine : The solver engine consists of a fast expression compiler and executer written in the C++ programming language, an expression sorter for determining the order of evaluation and a number of robust root finder routines, suitable for solving large sets of non-linear algebraic equations. A Monte Carlo type initial guess estimator routine is implemented, which in most cases finds suitable initial guesses. The user is not bothered with any numerical or mathematical details. In most cases the solver will find solutions within seconds on a modern PC (the faster the better). For large systems however the calculation may take minutes. And, of course, sometimes a solution just does not exist in the realms of our physics!

Thermodynamic models : Supported thermodynamic models in version 2.4 for describing non-ideality in the aqueous phase include: ideal, limiting law, extended Debye Hückel and the Davies model. More sophisticated models (including Equations of State for describing gas phase non-ideal behavior and special protein models) will be available soon, or can be supplied at request.

Components Database : A database is included with a large number of common electrolytes. New components can however be added very straightforwardly by means of an intuitive user interface. You may also contract HaloteC for adding more components to your database for a small fee.

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