KIMERA: A Kinetic Montecarlo Code for Mineral Dissolution: A kinetic montecarlo code for mineral dissolution

Pablo Martin; Juan J. Gaitero; Jorge S. Dolado; Hegoi Manzano

doi:10.3390/min10090825

KIMERA: A Kinetic Montecarlo Code for Mineral Dissolution: A kinetic montecarlo code for mineral dissolution

Pablo Martin, Juan J. Gaitero, Jorge S. Dolado, Hegoi Manzano^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

18 Citations (Scopus)

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	https://doi.org/10.3390/min10090825 https://doi.org/10.3390/min10090825
Publication status	Published - 18 Sept 2020

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. 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.

Funders	Funder number
SGIker-UPV
Ministerio de Ciencia, Innovación y Universidades	RTI2018-098554-B-I00
Euskal Herriko Unibertsitatea
Ministerio de Asuntos Económicos y Transformación Digital, Gobierno de España	Ref-201860I057

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.

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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.",

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KIMERA: A Kinetic Montecarlo Code for Mineral Dissolution: A kinetic montecarlo code for mineral dissolution

Abstract

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Keywords

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