Big Chemical Encyclopedia

Chemical substances, components, reactions, process design ...

Articles Figures Tables About

Isostress isostrain ensemble MC simulations

According to the above discussion the distribution of microstates in the current mixed isastross isostrain ensemble is governed by the probability density given in Exj. (5.193). The similarity between the present probability density and the one relevant in the closely related ensemble discussed in Section 5.2.4 suggests we should design an adapted Metropolis algorithm closely related to the one described in that section. In fact, from the detailed discussion in Section 5.2.4, it turns out that we just need to replace the substrate separation s by the area A. More specifically, we need to replace Ex s. (5.46)-(5.48) [Pg.281]

Because in step 2 of the present algorithm the entire set of N x- and y-coordinates are changed at once, steps 1 and 2 are carried out with a frequency Nil. [Pg.283]


See other pages where Isostress isostrain ensemble MC simulations is mentioned: [Pg.281]    [Pg.254]    [Pg.281]   


SEARCH



Isostrain

MC simulation

MCSS

© 2024 chempedia.info