TReacLab: An object-oriented implementation of non-intrusive splitting methods to couple independent transport and geochemical software. (December 2017)

• Record Type: Journal Article
• Authors: Jara, Daniel; de Dreuzy, Jean-Raynald; Cochepin, Benoit
• Is Part Of: Computers & geosciences. Volume 109(2017)
• Page Start: 281
• Page End: 294
• Publication Date: 2017-12
• Subjects: Porous media -- Reactive transport -- Operator splitting -- Object-oriented programming; Environmental policy -- Periodicals; 550.5
• DOI: 10.1016/j.cageo.2017.09.005
• Languages: English
• ISSNs: 0098-3004

Abstract

Abstract: Reactive transport modeling contributes to understand geophysical and geochemical processes in subsurface environments. Operator splitting methods have been proposed as non-intrusive coupling techniques that optimize the use of existing chemistry and transport codes. In this spirit, we propose a coupler relying on external geochemical and transport codes with appropriate operator segmentation that enables possible developments of additional splitting methods. We provide an object-oriented implementation in TReacLab developed in the MATLAB environment in a free open source frame with an accessible repository. TReacLab contains classical coupling methods, template interfaces and calling functions for two classical transport and reactive software (PHREEQC and COMSOL). It is tested on four classical benchmarks with homogeneous and heterogeneous reactions at equilibrium or kinetically-controlled. We show that full decoupling to the implementation level has a cost in terms of accuracy compared to more integrated and optimized codes. Use of non-intrusive implementations like TReacLab are still justified for coupling independent transport and chemical software at a minimal development effort but should be systematically and carefully assessed. Highlights: Object-oriented implementation of non-intrusive couplings for reactive transport. Validation for 3 equilibrium and kinetically controlled 1D cases with PhreeqC and one 2D case with COMSOL. Illustration of implementation flexibility with different transport and reaction codes.