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KIMERA: A Kinetic Montecarlo Code for Mineral Dissolution
Minerals ( IF 2.5 ) Pub Date : 2020-09-18 , DOI: 10.3390/min10090825
Pablo Martin , Juan J. Gaitero , Jorge S. Dolado , Hegoi Manzano

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.

中文翻译:

KIMERA:矿物溶解动力学蒙特卡洛法则

KIMERA是研究矿物溶解的科学工具。它实现了可逆的动力学蒙特卡洛(KMC)方法来研究溶解系统的时间演化,获得溶解速率以及有关原子级溶解机理的信息。KIMERA允许使用多种事件类型来模拟溶解反应,并以多种方式定义溶解过程,并详细定义矿物结构,包括地形缺陷,位错和点缺陷。因此,KIMERA确保可以进行多种用途广泛的研究。另外,由于其并行化和KMC方法中的高效算法,它提供了良好的性能。在本手稿中,我们介绍了代码功能并显示了其功能的一些示例。KIMERA可以通过用户命令进行控制,
更新日期:2020-09-20
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