Molecular Dynamics Simulation of Nanoscale Elastic Properties of Hydrated Na-, Cs-, and Ca-Montmorillonite

被引:6
作者
Kuang, Lianfei [1 ]
Zhu, Qiyin [1 ]
Shang, Xiangyu [2 ]
Zhao, Xiaodong [1 ]
机构
[1] China Univ Min & Technol, State Key Lab Geomech & Deep Underground Engn, Xuzhou 221116, Jiangsu, Peoples R China
[2] China Univ Min & Technol, Sch Mech & Civil Engn, Xuzhou 221116, Jiangsu, Peoples R China
来源
APPLIED SCIENCES-BASEL | 2022年 / 12卷 / 02期
关键词
molecular dynamics; mechanical properties; montmorillonite; basal spacing; LAYERED SILICATES; CLAY; TEMPERATURE; INTERLAYER; BENTONITE; MINERALS; BEHAVIOR;
D O I
10.3390/app12020678
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
The knowledge of nanoscale mechanical properties of montmorillonite (MMT) with various compensation cations upon hydration is essential for many environmental engineering-related applications. This paper uses a Molecular Dynamics (MD) method to simulate nanoscale elastic properties of hydrated Na-, Cs-, and Ca-MMT with unconstrained system atoms. The variation of basal spacing of MMT shows step characteristics in the initial crystalline swelling stage followed by an approximately linear change in the subsequent osmotic swelling stage as the increasing of interlayer water content. The water content of MMT in the thermodynamic stable-state conditions during hydration is determined by comparing the immersion energy and hydration energy. Under this stable hydration state, the nanoscale elastic properties are further simulated by the constant strain method. Since the non-bonding strength between MMT lamellae is much lower than the boning strength within the mineral structure, the in-plane and out-of-plane strength of MMT has strong anisotropy. Simulated results including the stiffness tensor and linear elastic constants based on the assumption of orthotropic symmetry are all in good agreement with results from the literature. Furthermore, the out-of-plane stiffness tensor components of C-33, C-44, and C-55 all fluctuate with the increase of interlayer water content, which is related to the formation of interlayer H-bonds and atom-free volume ratio. The in-plane stiffness tensor components C-11, C-22, and C-12 decrease nonlinearly with the increase of water content, and these components are mainly controlled by the bonding strength of mineral atoms and the geometry of the hydrated MMT system. Young's modulus in all three directions exhibits a nonlinear decrease with increasing water content.
引用
收藏
页数:15
相关论文
共 50 条
  • [41] A molecular dynamics simulation study to investigate the elastic properties of PVDF and POSS nanocomposites
    Zeng, Fan-lin
    Sun, Yi
    Zhou, Yu
    Li, Qing-kun
    MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 2011, 19 (02)
  • [42] Simulation of Elastic and Fatigue Properties of Epoxy/SiO2 Particle Composites through Molecular Dynamics
    Zhao, Gaoge
    Chen, Jianzhong
    Lv, Yong
    Zhang, Xiaoyu
    Huang, Li
    CMES-COMPUTER MODELING IN ENGINEERING & SCIENCES, 2021, 128 (01): : 339 - 357
  • [43] Nano-scale investigation of elastic properties of hydrated cement paste constituents using molecular dynamics simulations
    Hajilar, Shahin
    Shafei, Behrouz
    COMPUTATIONAL MATERIALS SCIENCE, 2015, 101 : 216 - 226
  • [44] Nanoscale investigation of the influence of water on the elastic properties of C-S-H gel by molecular simulation
    Tavakoli, Davoud
    Tarighat, Amir
    Beheshtian, Javad
    PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART L-JOURNAL OF MATERIALS-DESIGN AND APPLICATIONS, 2019, 233 (07) : 1295 - 1306
  • [45] Interfacial adhesion properties of graphene sheet on nanoscale corrugated surface: a molecular dynamics simulation study
    Tang, Xianqiong
    Zhang, Ke
    Deng, Xuhui
    Zhang, Ping
    Pei, Yong
    MOLECULAR SIMULATION, 2016, 42 (05) : 405 - 412
  • [46] Temperature, defect and size effect on the elastic properties of imperfectly straight carbon nanotubes by using molecular dynamics simulation
    Vijayaraghavan, V.
    Wong, C. H.
    COMPUTATIONAL MATERIALS SCIENCE, 2013, 71 : 184 - 191
  • [47] Elastic properties of polymer composites reinforced with C60 fullerene and carbon onion: Molecular dynamics simulation
    Izadi, Razie
    Ghavanloo, Esmaeal
    Nayebi, Ali
    PHYSICA B-CONDENSED MATTER, 2019, 574
  • [48] Effects of the Na+/Ca2+ Ratio and Cation Type in the Montmorillonite Interlayer on the Intercalated Methane Hydrate Formation: Insights from Molecular Dynamics Simulations
    Li, Yun
    Zhang, Baifa
    Song, Hongzhe
    Yuan, Bao
    Wang, Pengfei
    Han, Songbai
    Zhu, Jinlong
    Zhao, Yusheng
    ACS EARTH AND SPACE CHEMISTRY, 2022, 6 (11): : 2745 - 2754
  • [49] Ion exchange selectivity (Mg2+, Ca2+ and K+) in hydrated Na-montmorillonite: insights from molecular dynamic simulations
    Huang, Yufeng
    Zhang, Zhijun
    MOLECULAR SIMULATION, 2023, 49 (02) : 223 - 232
  • [50] Swelling of K~+, Na~+ and Ca2+-montmorillonites and hydration of interlayer cations:a molecular dynamics simulation
    刘涛
    田晓峰
    赵宇
    高涛
    Chinese Physics B, 2010, (10) : 656 - 662