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Lecture

Water Quality Modeling: Kinetics in PHREEQC

In course

ENG-400: Water quality modeling

This course builds on environmental chemistry and microbiology taken in previous courses. The emphasis is on quantification using the public domain package, PHREEQC, which is an excellent computation tool. Numerous applications are investigated during the ...

Description

This lecture introduces the modeling of kinetics in water quality using PHREEQC software. It covers the comparison of reaction time scales, Damköhler numbers, and the use of KINETICS and RATES keywords. The lecture explains the need for kinetic modeling based on transport time scales and reaction time scales, emphasizing the importance of equilibrium reactions and the consideration of diffusion and advection-dominated transport. It also delves into the detailed syntax and parameters of the KINETICS keyword, providing examples of kinetic biodegradation models. The presentation concludes with common pitfalls and examples showcasing the numerical solutions of kinetic reactions in PHREEQC.

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Instructor

David Andrew Barry

Research InterestsSubsurface hydrology, constructed wetlands, ecological engineering, in particular contaminant transport and remediation of soil and groundwater; more generally, models of hydrological and vadose zone processes; application of mathematical methods to hydrological processes; coastal zone sediment transport, aquifer-coastal ocean interactions; hydrodynamics and modelling of lakes.

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Related concepts (32)

Chemical reaction

A chemical reaction is a process that leads to the chemical transformation of one set of chemical substances to another. Classically, chemical reactions encompass changes that only involve the positions of electrons in the forming and breaking of chemical bonds between atoms, with no change to the nuclei (no change to the elements present), and can often be described by a chemical equation. Nuclear chemistry is a sub-discipline of chemistry that involves the chemical reactions of unstable and radioactive elements where both electronic and nuclear changes can occur.

Chemical kinetics

Chemical kinetics, also known as reaction kinetics, is the branch of physical chemistry that is concerned with understanding the rates of chemical reactions. It is different from chemical thermodynamics, which deals with the direction in which a reaction occurs but in itself tells nothing about its rate. Chemical kinetics includes investigations of how experimental conditions influence the speed of a chemical reaction and yield information about the reaction's mechanism and transition states, as well as the construction of mathematical models that also can describe the characteristics of a chemical reaction.

Diffusion

Diffusion is the net movement of anything (for example, atoms, ions, molecules, energy) generally from a region of higher concentration to a region of lower concentration. Diffusion is driven by a gradient in Gibbs free energy or chemical potential. It is possible to diffuse "uphill" from a region of lower concentration to a region of higher concentration, like in spinodal decomposition. Diffusion is a stochastic process due to the inherent randomness of the diffusing entity and can be used to model many real-life stochastic scenarios.

Numerical methods for ordinary differential equations

Numerical methods for ordinary differential equations are methods used to find numerical approximations to the solutions of ordinary differential equations (ODEs). Their use is also known as "numerical integration", although this term can also refer to the computation of integrals. Many differential equations cannot be solved exactly. For practical purposes, however – such as in engineering – a numeric approximation to the solution is often sufficient. The algorithms studied here can be used to compute such an approximation.

Chemical equilibrium

In a chemical reaction, chemical equilibrium is the state in which both the reactants and products are present in concentrations which have no further tendency to change with time, so that there is no observable change in the properties of the system. This state results when the forward reaction proceeds at the same rate as the reverse reaction. The reaction rates of the forward and backward reactions are generally not zero, but they are equal. Thus, there are no net changes in the concentrations of the reactants and products.

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