Numerical Modeling of the Rehbinder Effect

A dynamic numerical experiment was used to study the molecular mechanism of the Rehbinder effect using molecular dynamic simulation [71-74]. A numerical experiment allows one to observe tine details of the process being modeled. However, the experiment is limited in terms of the size of the system (up to 10 particles) and the observation time (for argon this time is 10 ° s). Consequently, processes involving a large number of particles, or processes that take place over periods significantly exceeding the maximum time of dynamic-type numerical experiments, can t be modeled. 

It was shown previously that dynamic numerical simulation can be used successfully to analyze adsorption and crystallization [80,81]. The method was further developed to cover the processes of the deformation and fracture of a crystal [71,72]. Here, we will present the results of a study on the deformation and fracture of a crystal in the presence of the foreign atoms of the adsorption-active medium. A reasonably simple system was used in an attempt to cover a broad range of variations of the experimental conditions so that various cases of the medium influence could be observed. 

FIGURE 7.33 Initial position of the atoms. Black point indicates the precision of the calculations. (Redrawn from Yushchenko, V.S. et al., Doklady AN SSSR, 215, 148, 1974.) 

Physical-Chemical Mechanics of Disperse Systems and Materials 

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