[IGPP Everyone] Hummer Geocheminar

[John Wasson]

Geocheminar

Slichter 3843

12 noon, 24 Feb 2015

Daniel Hummer

EPSS

MinKin: A new computational tool for modeling the kinetics of
multi-component geochemical systems

Understanding the kinetics of chemical reactions often involves fitting rate
laws to a time-series of experimental concentration data in order to extract
rate constants for individual reactions. However, the natural systems of
interest to geochemists often involve multiple mineral phases reacting with
components of a fluid phase, making it intractably complex to solve the
system's differential equations (i.e., rate equations) and fit them to
concentration data. 

I will outline the difficulties of kinetic modeling, and present MinKin (for
"Mineral Kinetics"), a global optimization code for Matlab capable of
fitting a standard chemical kinetic model to experimental concentration data
even in the absence of solutions to the system's kinetic equations. MinKin
allows users to specify the species and reactions of a geochemical system
consisting of a fluid with up to two aqueous species and up to three mineral
species, and then uses the global optimization algorithm of Differential
Evolution (DE) to calculate the rate constants that minimize the error
between the model and the data. Trial calculations reveal that MinKin is
able to simultaneously and correctly calculate up to six rate constants on a
time scale of minutes, with an accuracy of roughly the same magnitude as
that of the input data, making it a novel and powerful way to analyze the
kinetics of multi-component geochemical systems.

 

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