Multi-scale Approach from Atomistic to Macro for Simulation of the Elastic Properties of Cement Paste

Davoud Tavakoli; Peng Gao; Amir  Tarighat; Guang Ye

doi:10.1007/s40996-019-00288-6

Multi-scale Approach from Atomistic to Macro for Simulation of the Elastic Properties of Cement Paste

Davoud Tavakoli^*, Peng Gao, Amir Tarighat, Guang Ye

^*Corresponding author for this work

Materials and Environment

Research output: Contribution to journal › Article › Scientific › peer-review

6 Citations (Scopus)

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Abstract

In this study, first of all, the atomistic structure of cement hydration products is estimated via molecular dynamics method and their elastic properties are extracted. Then, cement hydration simulation is done by HYMOSTRUC3D model and the obtained results from both molecular dynamics and HYMOSTRUC3D methods are used for simulation in macro-scales through analytic and lattice methods. Finally, elastic properties of cement paste are estimated with two mentioned methods and compared with each other and also with literature. The study, in fact, aims to investigate an appropriate multi-scale simulation model to examine cement paste elastic properties.

Original language	English
Pages (from-to)	861-873
Number of pages	13
Journal	Iranian Journal of Science and Technology - Transactions of Civil Engineering
Volume	44
Issue number	3
DOIs	https://doi.org/10.1007/s40996-019-00288-6
Publication status	Published - 2020

Bibliographical note

Accepted Author Manuscript

Keywords

Cement paste
Elastic properties
HYMOSTRUC3D
Lattice model
Molecular dynamics

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10.1007/s40996-019-00288-6

ISTC-D-18-00204Accepted author manuscript, 1.55 MB

Cite this

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title = "Multi-scale Approach from Atomistic to Macro for Simulation of the Elastic Properties of Cement Paste",

abstract = "In this study, first of all, the atomistic structure of cement hydration products is estimated via molecular dynamics method and their elastic properties are extracted. Then, cement hydration simulation is done by HYMOSTRUC3D model and the obtained results from both molecular dynamics and HYMOSTRUC3D methods are used for simulation in macro-scales through analytic and lattice methods. Finally, elastic properties of cement paste are estimated with two mentioned methods and compared with each other and also with literature. The study, in fact, aims to investigate an appropriate multi-scale simulation model to examine cement paste elastic properties.",

keywords = "Cement paste, Elastic properties, HYMOSTRUC3D, Lattice model, Molecular dynamics",

author = "Davoud Tavakoli and Peng Gao and Amir Tarighat and Guang Ye",

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doi = "10.1007/s40996-019-00288-6",

language = "English",

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T1 - Multi-scale Approach from Atomistic to Macro for Simulation of the Elastic Properties of Cement Paste

AU - Tavakoli, Davoud

AU - Gao, Peng

AU - Tarighat, Amir

AU - Ye, Guang

N1 - Accepted Author Manuscript

PY - 2020

Y1 - 2020

N2 - In this study, first of all, the atomistic structure of cement hydration products is estimated via molecular dynamics method and their elastic properties are extracted. Then, cement hydration simulation is done by HYMOSTRUC3D model and the obtained results from both molecular dynamics and HYMOSTRUC3D methods are used for simulation in macro-scales through analytic and lattice methods. Finally, elastic properties of cement paste are estimated with two mentioned methods and compared with each other and also with literature. The study, in fact, aims to investigate an appropriate multi-scale simulation model to examine cement paste elastic properties.

AB - In this study, first of all, the atomistic structure of cement hydration products is estimated via molecular dynamics method and their elastic properties are extracted. Then, cement hydration simulation is done by HYMOSTRUC3D model and the obtained results from both molecular dynamics and HYMOSTRUC3D methods are used for simulation in macro-scales through analytic and lattice methods. Finally, elastic properties of cement paste are estimated with two mentioned methods and compared with each other and also with literature. The study, in fact, aims to investigate an appropriate multi-scale simulation model to examine cement paste elastic properties.

KW - Cement paste

KW - Elastic properties

KW - HYMOSTRUC3D

KW - Lattice model

KW - Molecular dynamics

UR - http://www.scopus.com/inward/record.url?scp=85081334563&partnerID=8YFLogxK

U2 - 10.1007/s40996-019-00288-6

DO - 10.1007/s40996-019-00288-6

M3 - Article

AN - SCOPUS:85081334563

SN - 2228-6160

VL - 44

SP - 861

EP - 873

JO - Iranian Journal of Science and Technology - Transactions of Civil Engineering

JF - Iranian Journal of Science and Technology - Transactions of Civil Engineering

IS - 3

ER -

Multi-scale Approach from Atomistic to Macro for Simulation of the Elastic Properties of Cement Paste

Abstract

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Keywords

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