RT Journal Article
T1 KIMERA: A Kinetic Montecarlo Code for Mineral Dissolution: 												A kinetic montecarlo code for mineral dissolution
A1 Martin, Pablo
A1 Gaitero, Juan J.
A1 Dolado, Jorge S.
A1 Manzano, Hegoi
AB 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.
SN 2075-163X
YR 2020
FD 2020-09-18
LA eng
NO Martin , P , Gaitero , J J , Dolado , J S & Manzano , H 2020 , ' KIMERA: A Kinetic Montecarlo Code for Mineral Dissolution : A kinetic montecarlo code for mineral dissolution ' , Minerals , vol. 10 , no. 9 , 825 , pp. 1-17 . https://doi.org/10.3390/min10090825 , https://doi.org/10.3390/min10090825
NO Publisher Copyright: © 2020 by the authors. Licensee MDPI, Basel, Switzerland.
NO J.S.D. acknowledges the funding from the 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. Acknowledgments: All the simulations have been carried out at the high performance computing service of Basque Country i2basque and the UPV/EHU cluster. The authors thank for technical and human support provided by SGIker-UPV/EHU. Funding: J.S.D. acknowledges the funding from the 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.
DS TECNALIA Publications
RD 3 jul 2024