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

作     者：Yue HOU Linbing WANG 

作者机构：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 

出 版 物：《Frontiers of Structural and Civil Engineering》 (结构与土木工程前沿（英文版）)

年 卷 期：2017年第11卷第3期

页      面：270-278页

核心收录：

学科分类：08[工学] 081304[工学-建筑技术科学] 0805[工学-材料科学与工程（可授工学、理学学位）] 080502[工学-材料学] 0813[工学-建筑学] 

基　　金：supported by FHWA Open Fund of State Key Laboratory of Disaster Reduction in Civil Engineering 

主　　题：hydrated cement paste multiscale MD simulation DEM 

摘      要：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.