Harro Dittmar - Driving Ordering Processes in Molecular Dynamics Simulations

Version 3

      Publication Details (including relevant citation   information):

      "Driving Ordering Processes in Molecular   Dynamic Simulations", H. Dittmar, P. G. Kusalik,  Phys. Rev. Lett. 112, 195701 (2014)




      Self-organized criticality describes the emergence of complexity   in dynamical non-equilibrium systems. In this paper we introduce   a unique approach whereby a driven energy conversion is utilized   as a sampling bias for ordered arrangements in molecular dynamics   simulations of atomic and molecular fluids. This approach gives   rise to dramatically accelerated nucleation rates, by as much as   30 orders of magnitude, without the need of pre-defined order   parameters, which commonly employed rare-event sampling methods   rely on. The measured heat-fluxes suggest how the approach can be   generalized.

      Address (URL): http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.112.195701