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Mesoscale simulation of clay aggregate formation and mechanical properties

机译：粘土团聚体形成和力学性能的中尺度模拟

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摘要

This paper proposes a novel methodology for understanding the meso-scale aggregation of clay platelets in water. We use Molecular Dynamics simulations using the CLAYFF force fields to represent the interactions between two layers of Wyoming montmorillonite (Na-smectite) in bulk water. The analyses are used to establish the potential of mean force at different spacings between the layers for edge-to-edge and face-to-face interactions. This is accomplished by finding the change in free energy as a function of the separation distance between the platelets using thermodynamic perturbation theory with a simple overlap sampling method. These nanoscale results are then used to calibrate the Gay-Berne (GB) potential that represents each platelet as a single-site ellipsoidal body. A coarse-graining upscaling approach then uses the GB potentials and molecular dynamics to represent the meso-scale aggregation of clay platelets (at submicron length scale). Results from meso-scale simulations obtain the equilibrium/jamming configurations for mono-disperse clay platelets. The results show aggregation for a range of clay platelets dimensions and pressures with mean stack size ranging from 3 to 8 platelets. The particle assemblies become more ordered and exhibit more pronounced elastic anisotropy at higher confining pressures. The results are in good agreement with previously measured nano-indentation moduli over a wide range of clay packing densities.
机译：本文提出了一种新的方法来理解水中的粘土血小板的中尺度聚集。我们使用分子动力学模拟，使用CLAYFF力场表示散装水中两层怀俄明州蒙脱土（钠蒙脱石）之间的相互作用。该分析用于确定层之间不同间距处的边对边和面对面交互作用的平均力的潜力。这是通过使用热力学扰动理论和简单的重叠采样方法来发现自由能的变化与血小板之间的分离距离的函数来实现的。然后将这些纳米级结果用于校准盖伊-伯恩（GB）电位，该电位将每个血小板表示为单点椭圆体。然后，粗粒度放大方法使用GB势和分子动力学来表示粘土血小板的中尺度聚集（在亚微米长度尺度上）。中尺度模拟的结果获得了单分散粘土血小板的平衡/干扰构型。结果表明，在一定范围内的粘土薄片尺寸和压力下，聚集体的平均堆积尺寸为3至8个薄片。在较高的围压下，粒子组件变得更有序，并表现出更明显的弹性各向异性。该结果与先前在广泛的粘土堆积密度范围内测得的纳米压痕模量非常吻合。

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  • 来源
    《Granular matter》 |2016年第3期|49.1-49.8|共8页
  • 作者

    Ebrahimi Davoud; Pellenq Roland J. -M.; Whittle Andrew J.;

  • 作者单位

    MIT, Dept Civil & Environm Engn, 77 Massachusetts Ave, Cambridge, MA 02139 USA;

    MIT, Dept Civil & Environm Engn, 77 Massachusetts Ave, Cambridge, MA 02139 USA|Aix Marseille Univ, Ctr Interdisciplinaire Nanosci Marseille, CNRS, Campus Luminy, F-13288 Marseille 09, France|UMI 3466 CNRS MIT, MSE2, Cambridge, MA 02139 USA;

    MIT, Dept Civil & Environm Engn, 77 Massachusetts Ave, Cambridge, MA 02139 USA;

  • 收录信息 美国《科学引文索引》(SCI);美国《工程索引》(EI);
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    Molecular simulation; Clay aggregation; Mesoscale; Mechanical properties;

    机译：分子模拟黏土聚集中尺度力学性能;

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