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Section: New Software and Platforms
GRT3D
Global Reactive Transport in 3D
Keywords: Geochemistry - Dispersion - Scientific calculation - Simulation - Advection
Scientific Description: Participants : Édouard Canot, Jocelyne Erhel [correspondant] .
Version: version 2.0, April 2014
APP: registered
Programming language: C
Abstract: Reactive transport modeling has become an essential tool for understanding complex environmental problems. It is an important issue for MoMaS and C2S@EXA partners (see sections 8.2.5 , 8.2.3 ), in particular Andra. We have developed a method coupling transport and chemistry, based on a method of lines such that spatial discretization leads to a semi-discrete system of algebraic differential equations (DAE system). The main advantage is to use a complex DAE solver, which controls simultaneously the timestep and the convergence of Newton algorithm. The approach SIA uses a fixed-point method to solve the nonlinear system at each timestep, whereas the approach SNIA uses an explicit scheme.
The software suite GRT3D has four executable modules:
SIA1D: Sequential Iterative Approach for 1D domains,
GDAE1D: Global DAE approach for 1D domains,
SNIA3D: Sequential Non Iterative Approach for 1D, 2D or 3D domains.
GDAE3D: Global DAE approach for 1D, 2D or 3D domains. This module has three variants: the original one with logarithms, an optimized one still with logarithms, an optimized one which does not use logarithms.
Current work: extension of the chemistry module and parallelization.
Functional Description: Reactive transport modeling has become an essential tool for understanding complex environmental problems. It is an important issue for MoMaS and C2S@EXA partners, in particular Andra. We have developed a method coupling transport and chemistry, based on a method of lines such that spatial discretization leads to a semi-discrete system of algebraic differential equations (DAE system). The main advantage is to use a complex DAE solver, which controls simultaneously the timestep and the convergence of Newton algorithm. The approach SIA uses a fixed-point method to solve the nonlinear system at each timestep, whereas the approach SNIA uses an explicit scheme.
The software suite GRT3D has four executable modules:
SIA1D: Sequential Iterative Approach for 1D domains,
GDAE1D: Global DAE approach for 1D domains,
SNIA3D: Sequential Non Iterative Approach for 1D, 2D or 3D domains.
GDAE3D: Global DAE approach for 1D, 2D or 3D domains. This module has three variants: the original one with logarithms, an optimized one still with logarithms, an optimized one which does not use logarithms.