Abstract
KIMERA is a scientific tool for the study of mineral dissolution. It implements a reversible Kinetic Monte Carlo (KMC) method to study the time evolution of a dissolving system, obtaining the dissolution rate and information about the atomic scale dissolution mechanisms. KIMERA allows to define the dissolution process in multiple ways, using a wide diversity of event types to mimic the dissolution reactions, and define the mineral structure in great detail, including topographic defects, dislocations, and point defects. Therefore, KIMERA ensures to perform numerous studies with great versatility. In addition, it offers a good performance thanks to its parallelization and efficient algorithms within the KMC method. In this manuscript, we present the code features and show some examples of its capabilities. KIMERA is controllable via user commands, it is written in object-oriented C++, and it is distributed as open-source software.
| Original language | English |
|---|---|
| Article number | 825 |
| Pages (from-to) | 1-17 |
| Number of pages | 17 |
| Journal | Minerals |
| Volume | 10 |
| Issue number | 9 |
| DOIs | |
| Publication status | Published - 18 Sept 2020 |
Keywords
- Gibbs free energy
- Kinetic Monte Carlo
- Mineral dissolution
- Simulation software
Project and Funding Information
- Funding Info
- Spanish Ministry of Economy, Industry and Competitiveness (project Ref-201860I057) and the Spanish Ministry of Science, Innovation and Universities (project Ref RTI2018-098554-B-I00). P. Martin acknowledges support from the PhD scholarship Tecnalia Research & Innovation’s grant.