MC_Diffusion - a C++ software to calculate multi-component diffusion of ions over a user defined domain

DOI

The software is built to calculate multi-component diffusion of ions over a user defined domain based on the equations of previous workers which are summarized in Oelkers (1996). These equations account for charge balance and the derivative of the species activity coefficient with respect to changes in concentration. It uses a simple, fully explicit finite difference approximation to calculate diffusion profiles and has been compared to a previous benchmark used by other software packages (Rasouli et al., 2015). The software is capable of simulating three different boundary conditions at the left boundary: closed, closed with a constant CO2 concentration, and constant. The right boundary is always closed. One can also apply a temperature gradient over the domain, though the software has not been tested against a Soret effect benchmark.

Identifier
DOI https://doi.org/10.5880/GFZ.3.1.2024.005
Related Identifier Cites https://doi.org/10.1016/j.gca.2013.04.010
Related Identifier Cites https://doi.org/10.2475/ajs.269.1.65
Related Identifier Cites https://doi.org/10.1515/9781501509797-006
Related Identifier Cites https://doi.org/10.1007/s10596-015-9481-z
Metadata Access http://doidb.wdc-terra.org/oaip/oai?verb=GetRecord&metadataPrefix=oai_datacite&identifier=oai:doidb.wdc-terra.org:7964
Provenance
Creator Berger, Peter ORCID logo
Publisher GFZ Data Services
Contributor Berger, Peter
Publication Year 2024
Rights GNU General Public License Version 3 (29 June 2007); Copyright © 2024 Peter Berger, Helmholtz Centre Potsdam GFZ German Research Centre for Geosciences, Potsdam, Germany; https://www.gnu.org/licenses/gpl-3.0.html
OpenAccess true
Contact Berger, Peter (GFZ German Research Centre for Geosciences, Potsdam, Germany)
Representation
Resource Type Software
Version 1.0
Discipline Geosciences