ESCRIPT-RT: Reactive transport simulation in PYTHON using ESCRIPT

Poulet, T., Gross, L., Georgiev, D. and Cleverley, J. (2012) ESCRIPT-RT: Reactive transport simulation in PYTHON using ESCRIPT. Computers and Geosciences, 45 168-176. doi:10.1016/j.cageo.2011.11.005

Author Poulet, T.
Gross, L.
Georgiev, D.
Cleverley, J.
Title ESCRIPT-RT: Reactive transport simulation in PYTHON using ESCRIPT
Formatted title
ESCRIPT-RT: Reactive transport simulation in PYTHON using ESCRIPT
Journal name Computers and Geosciences   Check publisher's open access policy
ISSN 0098-3004
Publication date 2012-08-01
Year available 2011
Sub-type Article (original research)
DOI 10.1016/j.cageo.2011.11.005
Volume 45
Start page 168
End page 176
Total pages 9
Place of publication Oxford, United Kingdom
Publisher Pergamon
Language eng
Formatted abstract
We present ESCRIPT-RT, a new reactive transport simulation code for fully saturated porous media which is based on a finite element method (FEM) combined with three other components: (i) a Gibbs minimisation solver for equilibrium modelling of fluid–rock interactions, (ii) an equation of state for pure water to calculate fluid properties and (iii) a thermodynamically consistent material database to determine rocks' material properties. Using decoupling of most of the standard governing equations, this code solves sequentially for temperature, pressure, mass transport and chemical equilibrium. In contrast, pressure and Darcy flow velocities are solved as a coupled system. The reactive transport itself is performed using the masses of chemical elements instead of chemical species. In such way it requires less computing memory and time than the majority of other packages. The code is based on ESCRIPT, a parallelised platform which supports efficient stepwise simulation of realistic geodynamic scenarios at multiple scales. It is particularly suitable to analyse hydrothermal systems involving geometrically complex geological structures with strong permeability contrasts and subject to complex fluid–rock chemical interactions. The modular architecture of the code and its high level Python interface also provide flexibility for modellers who can easily modify or add new feedbacks between the different physical processes. In addition, the implemented abstract user interface allows geologists to run the code without knowledge of the underlying numerical implementation. As an example we show the simulation of hydrothermal gold precipitation in a granite–greenstone geological sequence, which illustrates the important coupling between thermal response and mass transfer to the localisation of gold.
Keyword Reactive transport
Finite elements
Modular architecture
Q-Index Code C1
Q-Index Status Confirmed Code
Institutional Status UQ
Additional Notes Available online 9 November 2011.

Document type: Journal Article
Sub-type: Article (original research)
Collections: Official 2013 Collection
Earth Systems Science Computational Centre Publications
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Created: Thu, 24 Nov 2011, 18:44:35 EST by Lutz Gross on behalf of Earth Systems Science Computational Centre