Résumé
As seen in the other lectures the relation between atomistic structure, architecture, molecular weight and material properties is of basic concern of modern soft matter science. Furthermore, when studying functional systems and in biology, one is faced with nonequilibrium and often driven systems, meaning that permanently energy is consumed and dissipated. Even nowadays it is almost impossible to simulate such systems at sufficient size and for long enough times on an all atom level. Here computer simulations on different levels of resolution play an important role and need to be connected. This is achieved by two different approaches, namely by sequential multiscale descriptions or adaptive schemes, which allow for a free exchange of particles (atoms, molecules) between the different levels of resolution. The latter is the topic of the present lecture. The methodology is introduced and it is shown how this can be applied to truly open, grand canonical simulations of molecular systems.
Références
- Praprotnik et al. Annu. Rev. Phys. Chem. 59 (1), 545 (2008)
- Potestio et al. PRL 110 (10), 108301 (2013)
- Cortes-Huerto et al. Eur. Phys. J. B 94 (9), 189 (2021)
- Sevilla et al. JCP 162 (8) (2025)
