Geochemistry Software
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Contents • • • • • • • • • Applications to aqueous systems [ ] Geochemical modeling is used in a variety of fields, including environmental and, the, and. Models can be constructed, for example, to understand the composition of natural waters; the mobility and breakdown of in flowing or; the formation and dissolution of rocks and in geologic formations in response to injection of industrial wastes, steam, or; and the generation of and leaching of metals from mine wastes.
Development of geochemical modeling [ ] and Thompson (1962) first applied chemical modeling to geochemistry in 25 °C and one atmosphere total pressure. Their calculation, computed by hand, is now known as an equilibrium model, which predicts species distributions, mineral saturation states, and gas fugacities from measurements of bulk solution composition. By removing small aliquots of water from an equilibrated spring water and repeatedly recalculating the species distribution, Garrels and Mackenzie (1967) simulated the reactions that occur as spring water evaporated. This coupling of mass transfer with an equilibrium model, known as a reaction path model, enabled geochemists to simulate reaction processes. (1968) introduced the first computer program to solve equilibrium and reaction path models, which he and coworkers used to model geological processes like, sediment,,, and.
Later developments in geochemical modeling included reformulating the governing equations, first as, then later as. Additionally, came to be represented in models by aqueous species, minerals, and gases, rather than by the elements and electrons which make up the species, simplifying the governing equations and their numerical solution. Recent improvements in the power of personal computers and have made geochemical models more accessible and more flexible in their implementation. Geochemists are now able to construct on their laptops complex reaction path or which previously would have required a supercomputer. Setting up a geochemical model [ ] An aqueous system is uniquely defined by its chemical composition,, and. Creating geochemical models of such systems begins by choosing the basis, the set of,, and which are used to write chemical reactions and express composition.
The number of basis entries required equals the number of in the system, which is fixed by the of thermodynamics. Typically, the basis is composed of water, each mineral in equilibrium with the system, each gas at known, and important aqueous species. Once the basis is defined, a modeler can solve for the, which is described by and mass balance equations for each component. In finding the equilibrium state, a geochemical modeler solves for the distribution of mass of all species, minerals, and gases which can be formed from the basis. This includes the,, and of aqueous species, the state of minerals, and the fugacity of gases.
Minerals with a saturation index (log Q/K) equal to zero are said to be in equilibrium with the fluid. Those with positive saturation indices are termed, indicating they are favored to precipitate from solution. A mineral is undersaturated if its saturation index is negative, indicating that it is favored to dissolve.
Geochemical modelers commonly create reaction path models to understand how systems respond to changes in composition, temperature, or pressure. By configuring the manner in which mass and heat transfer are specified (i.e., open or closed systems), models can be used to represent a variety of geochemical processes. Reaction paths can assume chemical equilibrium, or they can incorporate kinetic rate laws to calculate the timing of reactions. In order to predict the distribution in space and time of the chemical reactions that occur along a flowpath, geochemical models are increasingly being coupled with of mass and heat transport to form.