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A speciation calculation is one in which concentrations of all the species in an equilibrium system are calculated, knowing the analytical concentrations, T A, T B etc. of the reactants A, B etc. This means solving a set of nonlinear equations of mass-balance
The equilibrium constant of a chemical reaction is the value of its reaction quotient at chemical equilibrium, a state approached by a dynamic chemical system after sufficient time has elapsed at which its composition has no measurable tendency towards further change.
An often considered quantity is the dissociation constant K d ≡ 1 / K a , which has the unit of concentration, despite the fact that strictly speaking, all association constants are unitless values. The inclusion of units arises from the simplification that such constants are calculated solely from concentrations, which is not the case.
The Henderson–Hasselbalch equation relates the pH of a solution containing a mixture of the two components to the acid dissociation constant, K a of the acid, and the concentrations of the species in solution. [6] Simulated titration of an acidified solution of a weak acid (pK a = 4.7) with alkali
The thermodynamic equilibrium constant, K ⊖, for the equilibrium + can be defined [15] as = {} {} {} where {ML} is the activity of the chemical species ML etc. K ⊖ is dimensionless since activity is dimensionless. Activities of the products are placed in the numerator, activities of the reactants are placed in the denominator.
This method of calculating equilibrium chemical concentrations is useful for systems with a large number of different molecules. The use of k atomic element conservation equations for the mass constraint is straightforward, and replaces the use of the stoichiometric coefficient equations. [19]
The free concentrations are calculated by solving the equations of mass-balance, and the concentrations of the complexes are calculated using the equilibrium constant definitions. A quantity corresponding to the observed quantity can then be calculated using physical principles such as the Nernst potential or Beer-Lambert law which relate the ...
where: k 1 is the rate coefficient for the reaction that consumes A and B; k −1 is the rate coefficient for the backwards reaction, which consumes P and Q and produces A and B. The constants k 1 and k −1 are related to the equilibrium coefficient for the reaction (K) by the following relationship (set v=0 in balance):