### Abstract

A dynamical atomistic chain to simulate mechanical properties of a one-dimensional material with zero temperature may be modelled by the molecular dynamics (MD) model. Because the number of particles (atoms) is huge for a MD model, in practice one often takes a much smaller number of particles to formulate a coarsegrained approximation. We shall mainly consider the consistency of the coarse-grained model with respect to the grain (mesh) size to provide a justification to the goodness of such an approximation. In order to reduce the characteristic oscillations with very different frequencies in such a model, we either add a viscous term to the coarse-grained MD model or apply a space average to the coarse-grained MD solutions for the consistency study. The coarse-grained solution is also compared with the solution of the (macroscopic) continuum model (a nonlinear wave equation of mixed type) to show how well the coarse-grained model can approximate the macroscopic behavior of the material. We also briefly study the instability of the dynamical atomistic chain and the solution of the Riemann problem of the continuum model which may be related to the defect of the atomistic chain under a large deformation in certain locations.

Original language | English |
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Pages (from-to) | 921-948 |

Number of pages | 28 |

Journal | Communications in Computational Physics |

Volume | 27 |

Issue number | 3 |

Early online date | 2 Feb 2020 |

DOIs | |

Publication status | Published - 2020 |

### Keywords

- Coarsegrained approximation
- Conservation law
- Instability
- Mixed type wave equation
- Riemann problems