Water Quality Modeling: Kinetics in PHREEQC

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Description

This lecture covers the modeling of kinetics in water quality using PHREEQC software. It explains reaction rates, equilibrium constants, half-life calculations, and residence times in the hydrosphere. Various reaction types and their activation energies are discussed, along with the effect of temperature on reaction rates. Examples of calcite precipitation and ferrous iron oxidation are presented, showing the dependence on pH. The lecture concludes with references to key publications in the field.

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https://mediaspace.epfl.ch/media/0_ie3b8xp8

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Related concepts (58)

Reaction rate

The reaction rate or rate of reaction is the speed at which a chemical reaction takes place, defined as proportional to the increase in the concentration of a product per unit time and to the decrease in the concentration of a reactant per unit time. Reaction rates can vary dramatically. For example, the oxidative rusting of iron under Earth's atmosphere is a slow reaction that can take many years, but the combustion of cellulose in a fire is a reaction that takes place in fractions of a second.

Rate equation

In chemistry, the rate law or rate equation for a chemical reaction is a mathematical equation that links the rate of forward reaction with the concentrations or pressures of the reactants and constant parameters (normally rate coefficients and partial reaction orders). For many reactions, the initial rate is given by a power law such as where [\mathrm{A}] and [\mathrm{B}] express the concentration of the species \mathrm{A} and \mathrm{B}, usually in moles per liter (molarity, M).

Determination of equilibrium constants

Equilibrium constants are determined in order to quantify chemical equilibria. When an equilibrium constant K is expressed as a concentration quotient, it is implied that the activity quotient is constant. For this assumption to be valid, equilibrium constants must be determined in a medium of relatively high ionic strength. Where this is not possible, consideration should be given to possible activity variation. The equilibrium expression above is a function of the concentrations [A], [B] etc.

Reaction mechanism

In chemistry, a reaction mechanism is the step by step sequence of elementary reactions by which overall chemical reaction occurs. A chemical mechanism is a theoretical conjecture that tries to describe in detail what takes place at each stage of an overall chemical reaction. The detailed steps of a reaction are not observable in most cases. The conjectured mechanism is chosen because it is thermodynamically feasible and has experimental support in isolated intermediates (see next section) or other quantitative and qualitative characteristics of the reaction.

Calcite

Calcite is a carbonate mineral and the most stable polymorph of calcium carbonate (CaCO3). It is a very common mineral, particularly as a component of limestone. Calcite defines hardness 3 on the Mohs scale of mineral hardness, based on scratch hardness comparison. Large calcite crystals are used in optical equipment, and limestone composed mostly of calcite has numerous uses. Other polymorphs of calcium carbonate are the minerals aragonite and vaterite.