Discussion on “Coarse-grained molecular dynamics simulations of clay compression”

Coarse-grained molecular dynamics simulation of mesoscale physical and mechanical properties of clay aggregates has attracted extensive attention for the past few years. A recently published paper explored the compression of kaolinite by using coarse grained molecular dynamics, which is very interes...

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Bibliographic Details
Published in:Computers and geotechnics 2023-03, Vol.155, p.104652, Article 104652
Main Authors: Sun, He-mei, Kang, Xin
Format: Article
Language:English
Subjects:
Clay
Coarse-grained molecular dynamics
Gay-Berne potential
Particle orientation
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Summary:Coarse-grained molecular dynamics simulation of mesoscale physical and mechanical properties of clay aggregates has attracted extensive attention for the past few years. A recently published paper explored the compression of kaolinite by using coarse grained molecular dynamics, which is very interesting. However, both the calibration of potential parameters and the description of separation distance between clay particles seem unreasonable. Furthermore, color-coding of clay particles according to their orientations is also questionable. Therefore, this discussion will mainly discuss above three issues in the recently published paper.
ISSN:0266-352X
1873-7633
DOI:10.1016/j.compgeo.2022.104652