In a forward chemical equilibrium problem (FCEP), the state of minimum Gibbs energy for system is sought, in which temperature, pressure, elemental amounts, and thermodynamic model parameters are prescribed. We herein present mathematical framework characterizing solving inverse problems (ICEP), class one or more those prescribed conditions FCEP unknown advance. an ICEP, complementary must be i...

Simulation of chemical element adsorption, release, and transport is possible without the need to perform time consuming, detailed adsorption studies on multiple samples by incorporating prediction equations into chemical speciation–transport models before simulating. Adsorption models also assume that the chemical species in a mixture is at chemical equilibrium which is the state in which the ...

The orbital products of occupied and virtual orbitals are employed as an expansion basis for the charge density generating the local potential in the optimized effective potential method thus avoiding the use of auxiliary basis sets. The high computational cost arising from the quadratic increase of the dimension of this product basis with system size can be greatly reduced by elimination of th...

Thermodynamic studies of equilibrium chemical reactions linked with kinetic procedures are mostly impossible by traditional approaches. In this work, the new concept of generalized kinetic study of thermodynamic parameters is introduced for dynamic data. The examples of equilibria intertwined with kinetic chemical mechanisms include molecular charge transfer complex formation reactions, pH-depe...

in this study a simple and general chemical association theory is introduced. the concept of infinite equilibrium model is re-examined and true mole fractions of associated species are calculated. the theory is applied to derive the distribution function of associated species. as a severe test the application of presented theory to the van der waals mixture model is introduced in order to perfo...