KIMERA: A Kinetic Montecarlo Code for Mineral Dissolution
dc.contributor.author | Martín, Pablo | |
dc.contributor.author | Gaitero Redondo, Juan José | |
dc.contributor.author | Sánchez Dolado, Jorge | |
dc.contributor.author | Manzano Moro, Hegoi ![]() | |
dc.date.accessioned | 2020-10-08T11:43:12Z | |
dc.date.available | 2020-10-08T11:43:12Z | |
dc.date.issued | 2020-09-18 | |
dc.identifier.citation | Minerals 10(9) : (2020) // Article ID 825 | es_ES |
dc.identifier.issn | 2075-163X | |
dc.identifier.uri | http://hdl.handle.net/10810/46624 | |
dc.description.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. | es_ES |
dc.description.sponsorship | 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. | es_ES |
dc.language.iso | eng | es_ES |
dc.publisher | MDPI | es_ES |
dc.relation | info:eu-repo/grantAgreement/MINECO/RTI2018-098554-B-I00 | es_ES |
dc.rights | info:eu-repo/semantics/openAccess | es_ES |
dc.rights.uri | http://creativecommons.org/licenses/by/3.0/es/ | |
dc.subject | mineral dissolution | es_ES |
dc.subject | Kinetic Monte Carlo | es_ES |
dc.subject | Gibbs free energy | es_ES |
dc.subject | simulation software | es_ES |
dc.title | KIMERA: A Kinetic Montecarlo Code for Mineral Dissolution | es_ES |
dc.type | info:eu-repo/semantics/article | es_ES |
dc.date.updated | 2020-09-25T13:29:40Z | |
dc.rights.holder | 2020 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/). | es_ES |
dc.relation.publisherversion | https://www.mdpi.com/2075-163X/10/9/825 | es_ES |
dc.identifier.doi | 10.3390/min10090825 | |
dc.departamentoes | Física de la materia condensada | |
dc.departamentoeu | Materia kondentsatuaren fisika |
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Except where otherwise noted, this item's license is described as 2020 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).