Multiscale mechanical modeling of hydrated cement paste under tensile load using the combined DEM-MD method

2017, Volume 11, Issue 3

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Frontiers of Structural and Civil Engineering >> 2017, Volume 11, Issue 3 doi: 10.1007/s11709-017-0408-8

Multiscale mechanical modeling of hydrated cement paste under tensile load using the combined DEM-MD method

. National Center for Materials Service Safety, University of Science and Technology Beijing, Beijing 100083, China.. Joint USTB-Virginia Tech Lab on Multifunctional Materials, USTB, Beijing, Virginia Tech, Blacksburg, VA 24061, USA

Accepted: 2017-06-19 Available online: 2017-08-24

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Abstract

In this paper, a combined DEM-MD method is proposed to simulate the crack failure process of Hydrated Cement Paste (HCP) under a tensile force. A three-dimensional (3D) multiscale mechanical model is established using the combined Discrete Element Method (DEM)-Molecular Dynamics (MD) method in LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator). In the 3D model, HCP consists of discrete particles and atoms. Simulation results show that the combined DEM-MD model is computationally efficient with good accuracy in predicting tensile failures of HCP.

Keywords

hydrated cement paste ; multiscale ; MD simulation ; DEM

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