Molecular dynamics simulations of the contact between two NaCl nanocrystals

Journal article

Publication Details

Author(s): Peukert W, Götzinger M, Miesbauer O
Journal: Nanotechnology
Publisher: Institute of Physics: Hybrid Open Access
Publication year: 2003
Volume: 14
Journal issue: 3
Pages range: 371-376
ISSN: 1361-6528
Language: English


The contact between two NaCl nano-crystals consisting of 6000–15 000 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 NaCl 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.

FAU Authors / FAU Editors

Peukert, Wolfgang Prof. Dr.-Ing.
Lehrstuhl für Feststoff- und Grenzflächenverfahrenstechnik

How to cite

Peukert, W., Götzinger, M., & Miesbauer, O. (2003). Molecular dynamics simulations of the contact between two NaCl nanocrystals. Nanotechnology, 14(3), 371-376.

Peukert, Wolfgang, Martin Götzinger, and Oliver Miesbauer. "Molecular dynamics simulations of the contact between two NaCl nanocrystals." Nanotechnology 14.3 (2003): 371-376.


Last updated on 2019-25-03 at 09:17