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    All-Atomic Modeling of the Compaction of Montmorillonite Clays: Fabric Evolution and Energy Conversion

    Source: Journal of Geotechnical and Geoenvironmental Engineering:;2024:;Volume ( 150 ):;issue: 012::page 04024126-1
    Author:
    Sheng-Jie Wei
    ,
    Peter J. Cleall
    ,
    Yun-Min Chen
    ,
    Yu-Chao Li
    DOI: 10.1061/JGGEFK.GTENG-12317
    Publisher: American Society of Civil Engineers
    Abstract: Compaction is an essential compression process for sedimentary soils. Compared with in-depth studies on granular soil behaviors, numerical modeling of clay compaction is still in its infancy. This study presents an all-atomic modeling framework to investigate the compaction of anhydrous montmorillonite from initially fully exfoliated platelets. The total number of interparticle contacts increased, and the mesopores were dominant during the formation of card-house structures. As the local fabrics evolved into book-house structures, the contact evolutions became predominant, and partial mesopores transformed into micropores. The coordinated deformations during the formation of compacted aggregates dramatically increased interparticle contacts, and so the micropores became dominant. After rebound, the interparticle contacts decreased and partial micropores were restored. The total potential energy decreased during contact evolutions due to the significant reduction in interaction potential energy between clay particles, while hysteresis was observed during coordinated deformations and rebound due to the changes in internal potential energy within deformed clay particles. The internal potential energy was primarily determined by the electrostatic forces except under significant deformations, where the van der Waals forces became dominant. The interaction potential energy remained unchanged with specific contact types but decreased significantly due to electrostatic interaction when contacts evolved. As computational capacity develops, a greater number of larger hydrated clay particles can be used to improve simulations of compaction and other macroscopic behaviors via all-atomic molecular dynamics simulations.
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      All-Atomic Modeling of the Compaction of Montmorillonite Clays: Fabric Evolution and Energy Conversion

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    contributor authorSheng-Jie Wei
    contributor authorPeter J. Cleall
    contributor authorYun-Min Chen
    contributor authorYu-Chao Li
    date accessioned2025-04-20T10:28:38Z
    date available2025-04-20T10:28:38Z
    date copyright10/3/2024 12:00:00 AM
    date issued2024
    identifier otherJGGEFK.GTENG-12317.pdf
    identifier urihttp://yetl.yabesh.ir/yetl1/handle/yetl/4304798
    description abstractCompaction is an essential compression process for sedimentary soils. Compared with in-depth studies on granular soil behaviors, numerical modeling of clay compaction is still in its infancy. This study presents an all-atomic modeling framework to investigate the compaction of anhydrous montmorillonite from initially fully exfoliated platelets. The total number of interparticle contacts increased, and the mesopores were dominant during the formation of card-house structures. As the local fabrics evolved into book-house structures, the contact evolutions became predominant, and partial mesopores transformed into micropores. The coordinated deformations during the formation of compacted aggregates dramatically increased interparticle contacts, and so the micropores became dominant. After rebound, the interparticle contacts decreased and partial micropores were restored. The total potential energy decreased during contact evolutions due to the significant reduction in interaction potential energy between clay particles, while hysteresis was observed during coordinated deformations and rebound due to the changes in internal potential energy within deformed clay particles. The internal potential energy was primarily determined by the electrostatic forces except under significant deformations, where the van der Waals forces became dominant. The interaction potential energy remained unchanged with specific contact types but decreased significantly due to electrostatic interaction when contacts evolved. As computational capacity develops, a greater number of larger hydrated clay particles can be used to improve simulations of compaction and other macroscopic behaviors via all-atomic molecular dynamics simulations.
    publisherAmerican Society of Civil Engineers
    titleAll-Atomic Modeling of the Compaction of Montmorillonite Clays: Fabric Evolution and Energy Conversion
    typeJournal Article
    journal volume150
    journal issue12
    journal titleJournal of Geotechnical and Geoenvironmental Engineering
    identifier doi10.1061/JGGEFK.GTENG-12317
    journal fristpage04024126-1
    journal lastpage04024126-14
    page14
    treeJournal of Geotechnical and Geoenvironmental Engineering:;2024:;Volume ( 150 ):;issue: 012
    contenttypeFulltext
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