Driving Ordering Processes in Molecular-Dynamics Simulations

作者:Dittmar Harro*; Kusalik Peter G
来源:Physical Review Letters, 2014, 112(19): 195701.
DOI:10.1103/PhysRevLett.112.195701

摘要

Self-organized criticality describes the emergence of complexity in dynamical nonequilibrium 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 predefined order parameters, which commonly employed rare-event sampling methods rely on. The measured heat fluxes suggest how the approach can be generalized.

  • 出版日期2014-5-12