Recent advances in molecular dynamics simulation of the N-A-S-H geopolymer system: modeling, structural analysis, and dynamics

Ling-Yu Xu; Yazan Alrefaei; Yan-Shuai Wang; Jian-Guo Dai

doi:10.1016/j.conbuildmat.2020.122196

Recent advances in molecular dynamics simulation of the N-A-S-H geopolymer system: modeling, structural analysis, and dynamics

Ling-Yu Xu, Yazan Alrefaei, Yan-Shuai Wang, Jian-Guo Dai^*

^*Corresponding author for this work

Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

83 Citations (Scopus)

Abstract

Geopolymer binders have attracted considerable attention in experimental research, in which their formation mechanism, molecular structure types, and the evolution of their amorphous products have been identified to a wide extent. However, significant challenges and barriers were found in the numerical modeling of such kind of materials. This paper reviews the recently released molecular dynamics (MD) simulation studies associated with the sodium-aluminate-silicate-hydrate (N-A-S-H) type gels that are the main products in geopolymer binders. The data related to the modeling methods, thermodynamics, structural properties, and dynamics behavior of N-A-S-H type gels are collected and evaluated. Despite the limited available literature, the utilization of MD simulation enables exploring the micro-scale properties and structural evolution of geopolymer materials. Future perspectives show that understanding N-A-S-H type gels through MD modeling lays a theoretical foundation for the practical engineering applications of geopolymer materials. © 2020 Elsevier Ltd

Original language	English
Article number	122196
Journal	Construction and Building Materials
Volume	276
Online published	11 Jan 2021
DOIs	https://doi.org/10.1016/j.conbuildmat.2020.122196
Publication status	Published - 22 Mar 2021
Externally published	Yes

Funding

The authors would like to acknowledge the financial support received from the Hong Kong-Guangzhou Technology and Innovation Partnership Program, China (Project No. 201807010055); National Science Foundation of China (NSFC), China (Project No. 51638008); HKSAR Innovation Technology Fund, Hong Kong (Project code: ITS/009/17); the Hong Kong Polytechnic University Ph.D. studentship, Hong Kong, awarded to the first author and finally the Hong Kong Ph.D. Fellowship Scheme (HKPFS), Hong Kong, awarded to the second author. The authors would like to deliver their appreciative thanks to the anonymous reviewers, whose comments helped enhance the quality of this paper considerably.

Research Keywords

Alkali-activated materials
Modeling
Molecular dynamics
N-A-S-H
Structure

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title = "Recent advances in molecular dynamics simulation of the N-A-S-H geopolymer system: modeling, structural analysis, and dynamics",

abstract = "Geopolymer binders have attracted considerable attention in experimental research, in which their formation mechanism, molecular structure types, and the evolution of their amorphous products have been identified to a wide extent. However, significant challenges and barriers were found in the numerical modeling of such kind of materials. This paper reviews the recently released molecular dynamics (MD) simulation studies associated with the sodium-aluminate-silicate-hydrate (N-A-S-H) type gels that are the main products in geopolymer binders. The data related to the modeling methods, thermodynamics, structural properties, and dynamics behavior of N-A-S-H type gels are collected and evaluated. Despite the limited available literature, the utilization of MD simulation enables exploring the micro-scale properties and structural evolution of geopolymer materials. Future perspectives show that understanding N-A-S-H type gels through MD modeling lays a theoretical foundation for the practical engineering applications of geopolymer materials. {\textcopyright} 2020 Elsevier Ltd",

keywords = "Alkali-activated materials, Modeling, Molecular dynamics, N-A-S-H, Structure",

author = "Ling-Yu Xu and Yazan Alrefaei and Yan-Shuai Wang and Jian-Guo Dai",

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T2 - modeling, structural analysis, and dynamics

AU - Xu, Ling-Yu

AU - Alrefaei, Yazan

AU - Wang, Yan-Shuai

AU - Dai, Jian-Guo

PY - 2021/3/22

Y1 - 2021/3/22

N2 - Geopolymer binders have attracted considerable attention in experimental research, in which their formation mechanism, molecular structure types, and the evolution of their amorphous products have been identified to a wide extent. However, significant challenges and barriers were found in the numerical modeling of such kind of materials. This paper reviews the recently released molecular dynamics (MD) simulation studies associated with the sodium-aluminate-silicate-hydrate (N-A-S-H) type gels that are the main products in geopolymer binders. The data related to the modeling methods, thermodynamics, structural properties, and dynamics behavior of N-A-S-H type gels are collected and evaluated. Despite the limited available literature, the utilization of MD simulation enables exploring the micro-scale properties and structural evolution of geopolymer materials. Future perspectives show that understanding N-A-S-H type gels through MD modeling lays a theoretical foundation for the practical engineering applications of geopolymer materials. © 2020 Elsevier Ltd

AB - Geopolymer binders have attracted considerable attention in experimental research, in which their formation mechanism, molecular structure types, and the evolution of their amorphous products have been identified to a wide extent. However, significant challenges and barriers were found in the numerical modeling of such kind of materials. This paper reviews the recently released molecular dynamics (MD) simulation studies associated with the sodium-aluminate-silicate-hydrate (N-A-S-H) type gels that are the main products in geopolymer binders. The data related to the modeling methods, thermodynamics, structural properties, and dynamics behavior of N-A-S-H type gels are collected and evaluated. Despite the limited available literature, the utilization of MD simulation enables exploring the micro-scale properties and structural evolution of geopolymer materials. Future perspectives show that understanding N-A-S-H type gels through MD modeling lays a theoretical foundation for the practical engineering applications of geopolymer materials. © 2020 Elsevier Ltd

KW - Alkali-activated materials

KW - Modeling

KW - Molecular dynamics

KW - N-A-S-H

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DO - 10.1016/j.conbuildmat.2020.122196

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SN - 0950-0618

VL - 276

JO - Construction and Building Materials

JF - Construction and Building Materials

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ER -

Recent advances in molecular dynamics simulation of the N-A-S-H geopolymer system: modeling, structural analysis, and dynamics

Abstract

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Research Keywords

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