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Monte Carlo analysis of montmorillonite particle structures and modeling of dissolution rate reduction
| Title: | Monte Carlo analysis of montmorillonite particle structures and modeling of dissolution rate reduction |
| Authors: | Terada, Kenichi Browse this author | | Tani, Akiho Browse this author | | Harada, Shusaku Browse this author →KAKEN DB | | Satoh, Hisao Browse this author | | Hayashi, Daisuke Browse this author |
| Keywords: | montmorillonite | | equilibrium structure | | dissolution rate | | effective edge surface area |
| Issue Date: | Mar-2019 |
| Publisher: | IOP Publishing |
| Journal Title: | Materials Research Express |
| Volume: | 6 |
| Issue: | 3 |
| Start Page: | 035514 |
| Publisher DOI: | 10.1088/2053-1591/aaf829 |
| Abstract: | The equilibrium structure of montmorillonite clay particles was calculated using Monte Carlo simulation to evaluate the long-term behavior of alteration for bentonite buffer materials in geological repositories of radioactive waste. It has been experimentally observed that the dissolution rate of montmorillonite strongly decreases as the density increases. One of the primary causes of this reduction in dissolution rate is the reduction in reactive surface area when the edges of particles are covered with other particles (physical masking). In this study, we proposed a geometrical model in which the masking area (the edge surface masked by other particles) is calculated from the edge-to-face distance of particles. The effective edge surface area (ESA) from the equilibrium structure obtained from Monte Carlo simulation was computed using the masking model. The numerical results of the effective ESA are in good agreement with the experimental measurements of the dissolution rate by atomic force microscopy in a wide range of density conditions. Moreover, we propose a prediction expression of the effective ESA of montmorillonite particles over a wide range of density conditions, which produces physically reasonable predictions. |
| Rights: | This is a peer-reviewed, un-copyedited version of an article accepted for publication/published in Materials Research Express. IOP Publishing Ltd is not responsible for any errors or omissions in this version of the manuscript or any version derived from it. The Version of Record is available online at https://doi.org/10.1088/2053-1591/aaf829. |
| Type: | article (author version) |
| URI: | http://hdl.handle.net/2115/76822 |
| Appears in Collections: | 工学院・工学研究院 (Graduate School of Engineering / Faculty of Engineering) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)
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Submitter: 原田 周作
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