Dissolution and growth of calcite in flowing water: estimation of back reaction rates via kinetic Monte Carlo simulations

Williford, Rick E.; Baer, Donald R.; Amonette, James E.; Lea, Alan S.

doi:10.1016/j.jcrysgro.2003.10.015

Cited by 7 publications

(8 citation statements)

References 24 publications

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“…The rate at which the concentration in solution of a solute increases through the dissolution of the solid solute reflects the combination of two distinct dynamic processes: the intrinsic dissolution rate at which solute particles are extracted from the solid surface, and the diffusive dispersion of solute through the solution. The latter process, in which a moving interface is coupled to a diffusive field is referred to as the Stefan problem [29][30][31] and is common to all dissolution processes, independent of whether the solid is amorphous or crystalline. For this reason we shall focus on the intrinsic dissolution rate in this paper and, in this Section, we shall examine the factors that influence this rate To separate out the intrinsic dissolution we must 'turn off' the deposition of solute particles from solution.…”

Section: Intrinsic Dissolution Ratementioning

confidence: 99%

“…The observed dissolution rate is the result of the intrinsic dissolution process, the reverse process of precipitation from solution and the diffusive transport of solute away from the interface. The Stefan problem − describes the propagation of an interface coupled to a diffusive field where the interface is represented as sharp boundary and its properties reduced to a condition on the solute concentration and its gradient at the boundary. It is not clear whether the details of the intrinsic dissolution of the amorphous solid reported here could be satisfactorily captured by a boundary condition on the solute flux alone.…”

Section: Intrinsic Dissolution Ratementioning

confidence: 99%

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Kinetics of Dissolution of an Amorphous Solid

Douglass

Harrowell

2018

J. Phys. Chem. B

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The kinetics of dissolution of an amorphous solid is studied using a simple model of a glass that captures with reasonable accuracy the dynamic heterogeneities associated with the relaxation of an amorphous material at low temperatures. The intrinsic dissolution rate is shown to be proportional to the concentration of surface particles kinetically able to exchange with the solvent, independent of temperature or the thermal history of the glass. The morphology of the dissolving surface is described and the possibility of using surface etching to image dynamic heterogeneities is explored.

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Section: Intrinsic Dissolution Ratementioning

confidence: 99%

Section: Intrinsic Dissolution Ratementioning

confidence: 99%

Kinetics of Dissolution of an Amorphous Solid

Douglass

Harrowell

2018

J. Phys. Chem. B

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“…The reaction list is constructed for the dissolution events taking place at surface sites whose reactivity is defined by the number of nearest neighbors. The influence of obtuse and acute orientations can be implemented by assigning difference in bond-breaking rates in “fast” (obtuse) and “slow” (acute) directions. , …”

Section: Methodsmentioning

confidence: 99%

“…The results of these simulations were interpreted in terms of a mechanistic model of the straight step movement. 24 Later, Williford et al 65 updated this model by including reactions of back-precipitation, surface diffusion, and diffusion in the boundary layer to test the influence of the fluid flow rate on step velocities. These early models were very successful in explaining experimentally measured step velocities; however, the correct kinetic description of the entire reactive system requires consideration of all kinetically important processes and reactive surface features.…”

Section: Introductionmentioning

confidence: 99%

Kinetic Monte Carlo Approach To Study Carbonate Dissolution

2016

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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) approach to model carbonate dissolution at the nanometer–micron scale range and to access quantitative relationships between the variety of surface reactive sites and experimentally observed spatiotemporal rate variance. The presented KMC model adequately reproduces experimentally observed dissolution patterns and rates. We examine mechanistic and quantitative relationships between site reactivity, atomic step velocity, etch pit evolution dynamics, and macroscopic dissolution rates. The analysis of reactive site statistics shows the leading role of kink sites in the control of the overall rate. The kink site density is closely tied to the controlling types of surface features, for example, straight and curved steps having different structural orientations, as well as their dynamic interaction. Structurally different kink sites and steps bring different contributions to the total rate. The modeling results indicate that rate values depend on the spatial distribution and the type of lattice defects. Greatly inhomogeneous defect distribution commonly observed in natural minerals leads to the orders of magnitude local rate variance. The reason is in the dependence of reactive site density on the local availability of reactive steps sources, for example, screw dislocations. We conclude that upscaling of the atomistic models of carbonate dissolution and macroscopic rate predictions should be done taking into account the entire variety of reactive sites and surface features as well as their spatiotemporal distribution.

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“…A kinetic Monte Carlo technique which simulates the dissolution and growth of calcite in flowing water is described by Williford et al [43]. Boundary layer problems are taken into consideration and the diffusion in the fluid is treated by a random walk sub-model.…”

Section: Calcitementioning

confidence: 99%

Probabilistic models for drug dissolution. Part 1. Review of Monte Carlo and stochastic cellular automata approaches

Barat

Ruskin

Crane

2006

Simulation Modelling Practice and Theory

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Throughout the last decades, Monte Carlo (MC) techniques have been used in simulating various complex systems. In this paper, we investigate how MC-based methods are used in the field of Drug Delivery, indicating what aspects of the complex problems of drug dissolution and design can benefit from this particular approach. After introducing the area of modelling drug dissolution, with its different features and needs, we report and examine the existing Direct MC and Stochastic Cellular Automata modelling efforts used to simulate dissolution of pharmaceutical compacts or related phenomena. In Part 2, we enlarge on a description of our work on Direct MC, for the particular case of simulating a binary system consisting of poorly soluble drug dispersed in a matrix of highly-soluble acid excipient.

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Dissolution and growth of calcite in flowing water: estimation of back reaction rates via kinetic Monte Carlo simulations

Cited by 7 publications

References 24 publications

Kinetics of Dissolution of an Amorphous Solid

Kinetics of Dissolution of an Amorphous Solid

Kinetic Monte Carlo Approach To Study Carbonate Dissolution

Probabilistic models for drug dissolution. Part 1. Review of Monte Carlo and stochastic cellular automata approaches

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