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NANOSCALE SIMULATIONS OF ROCK AND CLAY MINERALS

机译：岩石和粘土矿物的纳米模拟

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Nanomechanics has huge possibilities in explaining basic materials response such as creep, friction, rate and temperature dependency. Constitutive models based on nanomechanics have distinct advantages over phenomological models in simulating the response of geomaterials under extreme environments. This paper presents a study of the elasticity properties of rock and clay minerals using MD simulations. The interatomic potentials used for these minerals are taken from the published work on the same minerals. Both bonded and non-bonded interatomic contributions and periodic boundary conditions in three dimensions are included in the simulations. The elasticity module of the minerals are calculated from the axial stress versus strain curves. The results show that the elasticity properties of the minerals obtained from the MD simulations agree well with the published data. It is found that the elasticity modulus of kaolinite is even higher than quartz, which is in contrast with their known macroscopic properties. This could be due to the arrangement of the clay particles at the microscopic level, which dominates the macroscopic properties of the clay mass.
机译：纳米力学在解释基本材料响应（例如蠕变，摩擦，速率和温度依赖性）方面具有巨大的可能性。在模拟极端环境下土工材料的响应时，基于纳米力学的本构模型相对于物候模型具有明显的优势。本文利用MD模拟方法对岩石和粘土矿物的弹性特性进行了研究。这些矿物所用的原子间势取自已发表的有关相同矿物的著作。模拟中包括键合和非键合的原子间贡献以及三个维度上的周期性边界条件。根据轴向应力与应变曲线计算出矿物的弹性模量。结果表明，通过MD模拟获得的矿物的弹性特性与已公开的数据非常吻合。发现高岭石的弹性模量甚至高于石英，这与已知的宏观性能相反。这可能是由于粘土颗粒在微观水平上的排列所决定的，而这种排列支配了粘土块体的宏观特性。

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