Molecular systems with open boundaries: Theory and simulation

• DOI: 10.1016/j.physrep.2017.05.007
• Publication Date: 2017-06-22T20:31:37Z
• Authors: Luigi Delle Site; Matej Praprotnik
• Keywords: 0103 physical sciences; 01 natural sciences

Typical experimental setups for molecular systems must deal with a certain coupling to the external environment, that is, system is open and exchanges mass, momentum, energy its surroundings. Instead, standard simulations are mostly performed using periodic boundary conditions constant number of molecules. In this review, we summarize major development simulation methodologies, which, contrary techniques, up boundaries allow exchange matter in out equilibrium. particular, construct review around approaches based on Adaptive Resolution Scheme (AdResS), which seamlessly couples different levels resolution simulations. Ideas theoretical concepts used lie at crossroad fields disciplines many directions future developments simulation. We examine progress related as well novel modeling bridging length scales from quantum continuum description report their application various systems. The outlook dedicated perspective how further incorporate rigorous such Bergmann–Lebowitz Emch–Sewell models into algorithms stimulate methods application.