Geopolymers, synthesized through alkaline activation of aluminosilicates, have emerged as a sustainable alternative for traditional ordinary Portland cement. In spite of the satisfactory mechanical performance and sustainability-related benefits, the large scale acceptance of geopolymers in the construction industry is still limited due to poor understanding of the composition-property relationships. Molecular simulation is a powerful tool to develop such relationships, provided that the adopted molecular structure represents the experimental data effectively. Toward this end, this paper presents a new molecular structure of sodium aluminosilicate hydrate geopolymer gels, inspired from the traditional calcium silicate hydrates gel. In contrast to the existing model—where water is uniformly distributed in the structure—we present a layered-but-disordered structure. This new structure incorporates water in the interlayer space of the aluminosilicate network. The structural features of the new proposed molecular structure are evaluated in terms of both short- and medium-range order features such as pair distribution functions, bond angle distributions, and structure factor. The structural features of the newly proposed molecular structure with interlayer water show better correlation with the experimental observations as compared to the existing traditional structure signifying an increased plausibility of the proposed structure. The proposed structure can be adopted as a starting point toward the realistic multiscale simulation-based design and development of geopolymers.
Skip Nav Destination
Realistic atomic structure of fly ash-based geopolymer gels: Insights from molecular dynamics simulations
Article navigation
14 August 2019
Research Article|
August 13 2019
Realistic atomic structure of fly ash-based geopolymer gels: Insights from molecular dynamics simulations
Gideon A. Lyngdoh
;
Gideon A. Lyngdoh
1
Department of Civil and Environmental Engineering, University of Rhode Island
, Kingston, Rhode Island 02881, USA
Search for other works by this author on:
Rajesh Kumar;
Rajesh Kumar
2
Department of Civil Engineering, Indian Institute of Technology Delhi
, Hauz Khas, New Delhi 110016, India
Search for other works by this author on:
N. M. Anoop Krishnan
;
N. M. Anoop Krishnan
a)
2
Department of Civil Engineering, Indian Institute of Technology Delhi
, Hauz Khas, New Delhi 110016, India
3
Department of Materials Science and Engineering, Indian Institute of Technology Delhi
, Hauz Khas, New Delhi 110016, India
Search for other works by this author on:
Sumanta Das
Sumanta Das
a)
1
Department of Civil and Environmental Engineering, University of Rhode Island
, Kingston, Rhode Island 02881, USA
Search for other works by this author on:
J. Chem. Phys. 151, 064307 (2019)
Article history
Received:
June 07 2019
Accepted:
July 15 2019
Citation
Gideon A. Lyngdoh, Rajesh Kumar, N. M. Anoop Krishnan, Sumanta Das; Realistic atomic structure of fly ash-based geopolymer gels: Insights from molecular dynamics simulations. J. Chem. Phys. 14 August 2019; 151 (6): 064307. https://doi.org/10.1063/1.5121519
Download citation file:
Pay-Per-View Access
$40.00
Sign In
You could not be signed in. Please check your credentials and make sure you have an active account and try again.
Citing articles via
DeePMD-kit v2: A software package for deep potential models
Jinzhe Zeng, Duo Zhang, et al.
CREST—A program for the exploration of low-energy molecular chemical space
Philipp Pracht, Stefan Grimme, et al.
Dielectric profile at the Pt(111)/water interface
Jia-Xin Zhu, Jun Cheng, et al.
Related Content
Fracture toughness of sodium aluminosilicate hydrate (NASH) gels: Insights from molecular dynamics simulations
J. Appl. Phys. (April 2020)
Pozzolanic properties of calcined clay in geopolymer concrete: A review
AIP Conference Proceedings (May 2021)
A molecular dynamics study of the role of molecular water on the structure and mechanics of amorphous geopolymer binders
J. Chem. Phys. (October 2016)
Geopolymer coating paste on concrete for photocatalytic performance
AIP Conference Proceedings (May 2021)
Experimental research on the mechanical properties of graphene geopolymer
AIP Advances (June 2018)