Emergent Phenomena via Molecular Dynamics

AbstractEmergent phenomena are unusual because they are not obvious consequences of the design of the systems in which they appear, a feature no less relevant when they are being simulated. Several systems that exhibit surprisingly rich emergent behavior, each studied by molecular dynamics (MD) simulation, are described: (i) Modeling self-assembly processes associated with virus growth reveals the ability to achieve error-free assembly, where paradoxically, near-maximum yields are due to reversible bond formation.(ii) In fluids studied at the atomistic level, complex hydrodynamic phenomena in rotating and convecting fluids – the Taylor– Couette and Rayleigh–Bénard instabilities – can be reproduced, despite the limited length and time scales accessible by MD.(iii) Segregation studies of granular mixtures in a rotating drum reproduce the expected, but counterintuitive, axial and radial segregation, while for the case of a vertically vibrated layer a novel form of horizontal segregation is revealed