Multi-scale molecular modelling

K. E. (2004). Multi-scale molecular modeling of chemical reactivity. Mol. Simul., 30, 699-748. [Pg.130]

Multi-scale Molecular Modeling Approaches for Designing Selecting Polymers used for Developing Novel Membranes... [Pg.21]

At the same time computational methods based on the molecular mechanics, molecular dynamics (MD), Monte Carlo (MC) and ab initio methods evolved to the high level of predictive capability, accelerating development of new materials with designed properties. For the multicomponent and multiphase systems (e.g., nanocomposites, blends, composites with properties adjusted by incorporation of intercalants or compatibilizers) the most promising is the hierarchical multi-scale molecular modeling (MSMM). Thus, while such molecular simulations as MD or MC efficiently analyze the molecular structure at 0.1-10 nm, MSMM,... [Pg.51]