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Molecular dynamics simulations of the contact between two NaCl nano-crystals: adhesion, jump to contact and indentation

机译：两个NaCl纳米晶体之间接触的分子动力学模拟：附着力，跃迁接触和压痕

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The contact between two NaCl nano-crystals consisting of 6000-15000 atoms was studied using molecular dynamics computer simulations. After placing two NaCl cuboids at varying distances, the adhesion forces and the resulting strains were measured. We observed jump to contact and found there is an upper limit of distance. Similarly, NaCl hemispheres possessing radii equal to 2.13,3.26 and 4.15 nm were placed at varying distances from a NaCi cuboid. The relations between distance and force were determined. In the case of an indentation, the relations were described by power functions and compared with the widely used Hertzian theory. We were able to show that the exponent of the power function rises with increasing radius of the hemisphere. It apparently converges to a value of 1.5, which is in agreement with the Hertzian theory. It thus seems justified to assume that the studied system can be adequately described with continuum mechanics down to sizes of 5 nm. But for smaller systems continuum mechanics appears not to be adequate.
机译：使用分子动力学计算机模拟研究了由6000-15000个原子组成的两个NaCl纳米晶体之间的接触。将两个NaCl长方体放置在不同的距离后，测量粘附力和产生的应变。我们观察到接触跳跃，发现距离有上限。同样，将半径等于2.13、3.26和4.15 nm的NaCl半球放置在距NaCi长方体不同的距离处。确定距离和力之间的关系。在压痕的情况下，关系用幂函数描述，并与广泛使用的赫兹理论进行比较。我们能够证明，幂函数的指数随半球半径的增加而增加。显然，它收敛到1.5的值，这与赫兹理论一致。因此，似乎有理由假设可以用最小5 nm的连续力学充分描述所研究的系统。但是对于较小的系统，连续体力学似乎并不足够。

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