• 文献标题:   Markovian dissipative coarse grained molecular dynamics for a simple 2D graphene model
  • 文献类型:   Article
  • 作  者:   KAUZLARIC D, ESPANOL P, GREINER A, SUCCI S
  • 作者关键词:   finite element analysi, friction, graphene, molecular dynamics method
  • 出版物名称:   JOURNAL OF CHEMICAL PHYSICS
  • ISSN:   0021-9606 EI 1089-7690
  • 通讯作者地址:   Univ Freiburg
  • 被引频次:   7
  • DOI:   10.1063/1.4771656
  • 出版年:   2012

▎ 摘  要

Based upon a finite-element "coarse-grained molecular dynamics" (CGMD) procedure, as applied to a simple atomistic 2D model of graphene, we formulate a new coarse-grained model for graphene mechanics explicitly accounting for dissipative effects. It is shown that, within the Mori-projection operator formalism, the reversible part of the dynamics is equivalent to the finite temperature CGMD-equations of motion, and that dissipative contributions to CGMD can also be included within the Mori formalism. The CGMD nodal momenta in the present graphene model display clear non-Markovian behavior, a property that can be ascribed to the fact that the CGMD-weighting function suppresses high-frequency modes more effectively than, e.g., a simple center of mass (COM) based CG procedure. The present coarse-grained graphene model is also shown to reproduce the short time behavior of the momentum correlation functions more accurately than COM-variables and it is less dissipative than COM-CG. Finally, we find that, while the intermediate time scale represented directly by the CGMD variables shows a clear non-Markovian dynamics, the macroscopic dynamics of normal modes can be approximated by a Markovian dissipation, with friction coefficients scaling like the square of the wave vector. This opens the way to the development of a CGMD model capable of describing the correct long time behavior of such macroscopic normal modes. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4771656]