Coarse-Grained Molecular Dynamics Approach to Simulating Clay Behavior
Coarse-Grained Molecular Dynamics Approach to Simulating Clay Behavior
复制标题
模拟粘土行为的粗粒分子动力学方法
DOI：
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发表时间：
2016
期刊：
影响因子：
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通讯作者：
K. Sjoblom
中科院分区：
文献类型：
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作者：
K. Sjoblom
在大规模原子/分子大规模并行模拟器（LAMMPS）开源分子动力学环境中开发了一种独特的模拟方法，用于模拟高岭石粘土在一维固结过程中的行为。模拟由具有长程和短程相互作用势的矿物的粗粒表示组成。此外，该模拟允许通过使用两种子粒子类型来开发边到边和边到面的吸引力。周期性的模拟边界被创建，从而允许固结进行，而没有任何壁效应扭曲所产生的织物。通过遵循LAMMPS代码的并行处理范例，模拟的粒子数量仅受运行模拟的硬件的限制。模拟结果显示，与以往发表的研究在所有的孔隙比探索和过渡到正常固结的行为是捕获显着的一致性。
AbstractA unique simulation was developed within the large-scale atomic/molecular massively parallel simulator (LAMMPS) open source molecular dynamics environment to model kaolinite clay during one-dimensional consolidation. The simulation was composed of a coarse-grained representation of the mineral with long-range and short-range interaction potentials. Additionally, the simulation allows for the edge-to-edge and edge-to-face attractions to develop through use of two subparticle types. Periodic simulation boundaries were created and thus allowed for consolidation to proceed without any wall effects distorting the resulting fabric. By following the parallel processing paradigm of the LAMMPS code, the number of particles simulated was limited only by the hardware on which the simulation was run. The results of the simulation showed remarkable consistency with previous published studies over all the void ratios explored and the transition from overconsolidated to normally consolidated behavior was capture...