2016
DOI: 10.1021/acs.jpcc.5b10995
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Kinetic Monte Carlo Approach To Study Carbonate Dissolution

Abstract: Reactive properties of carbonate minerals and rocks attract a significant attention with regard to modern environmental and industrial problems, including geologic carbon sequestration, toxic waste utilization, cement clinker production, and the fate of carbonate shell-bearing organisms in acidifying oceans. Despite the ultimate importance of the problem, the number of studies connecting atomistic-scale models to experimental observations is limited. In this work we employ the Kinetic Monte Carlo (KMC) approac… Show more

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Cited by 73 publications
(106 citation statements)
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“…; see citations above). This detailed work, spanning the early 1990 s to the present day, has yielded a rich set of observations and measurements, now augmented with significant thermodynamics modeling and kinetics simulation [19][20][21][22]. As a result, calcite is one of the best-studied crystals of environmental significance in terms of the relationship between its dissolution rate and the physics and chemical structure of its surface.…”
Section: Introductionmentioning
confidence: 99%
“…; see citations above). This detailed work, spanning the early 1990 s to the present day, has yielded a rich set of observations and measurements, now augmented with significant thermodynamics modeling and kinetics simulation [19][20][21][22]. As a result, calcite is one of the best-studied crystals of environmental significance in terms of the relationship between its dissolution rate and the physics and chemical structure of its surface.…”
Section: Introductionmentioning
confidence: 99%
“…In previous studies, several dissolution models [5][6][7][8][9] have been proposed to explain the experimental results obtained by the macroscopic elemental analyses 5,6 and nanoscale step flow measurements 7,8,[10][11][12] . Based on these models and semi-empirically determined parameters, Monte Carlo simulations successfully predicted dissolution processes under various conditions 9,12,13 .…”
mentioning
confidence: 99%
“…State of the art kMC simulations (usually using a cluster or computation center) of real minerals typically have the size of a few hundred units in each direction. As an example, Kurganskaya and Luttge [36] recently used a model having 600 × 600 × 300 CaCO 3 units for the simulation of calcite dissolution. However, these simulations already require large-capacity computers or compute clusters.…”
Section: Comparison Of the Run Time Of The Voronoi And Kmc Methodsmentioning
confidence: 99%
“…The KMC method showed its efficiency in explaining and predicting surface topography and reactivity, and, given the molecular reaction rates correctly, kinematics of reactive features, such as steps and etch pits [15] and material flux rates [36,38]. Running a KMC solver, however, at any required (x, y, z, t) point can be very time consuming and overall challenging and impractical.…”
Section: Potential Future Applications Of Kinetic Voronoi Calculationsmentioning
confidence: 99%