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.
Highlights
Mineral dissolution has been widely studied due to its impact in important phenomena like soil formation [1,2], water and petroleum reservoir stability [3,4] or carbon sequestration [5,6,7,8], among others
The effect on dissolution of dislocations [26,27], grain sizes [25] or surface roughness [21], the inherent topographies associated to the dissolution mechanisms [22,23,26,27], the experimentally observed pulsating frequency at the nanoscale [28], or more recently the dissolution rate dependence with ∆G [29] are some of the milestones achieved by Kinetic Monte Carlo (KMC) simulations
KIMERA, the name of which is an acronym for Kinetic Monte Carlo for Mineral Dissolution, seeks for being a helpful and efficient code which allows to any user with a basic knowledge on geochemistry to define and simulate the dissolution of a multitude of systems and minerals
Summary
Mineral dissolution has been widely studied due to its impact in important phenomena like soil formation [1,2], water and petroleum reservoir stability [3,4] or carbon sequestration [5,6,7,8], among others. Grain growth in annealed system [37], Mesoscale evolution in electron beam welding [38], adsorption of methane in zeolites [35] or oxidation of CO over Pt nanoparticles [35] are some examples of the studies performed with these codes. This codes are not specific to the study of mineral dissolution, and performing dissolution simulations could be difficult or even not possible in certain systems. KIMERA, the name of which is an acronym for Kinetic Monte Carlo for Mineral Dissolution, seeks for being a helpful and efficient code which allows to any user with a basic knowledge on geochemistry to define and simulate the dissolution of a multitude of systems and minerals
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