Molecular simulation of calcium-silicate-hydrate and its applications: a comprehensive review

Q Luo, Y **ang, Q Yang, T Liang, Y **e - Construction and Building …, 2023 - Elsevier
Calcium silicate hydrate (CSH) is a crucial component in cementitious materials which
greatly contributes to the strength and properties of cement-based concrete. However …

[HTML][HTML] Molecular simulation of cement-based materials and their properties

AA Bahraq, MA Al-Osta, OSB Al-Amoudi, IB Obot… - Engineering, 2022 - Elsevier
Hydrated cement is one of the complex composite systems due to the presence of multi-
scale phases with varying morphologies. Calcium silicate hydrate, which is the principal …

Understanding geopolymer binder-aggregate interfacial characteristics at molecular level

MF Kai, JG Dai - Cement and Concrete Research, 2021 - Elsevier
The interfacial characteristics of geopolymer binder to aggregate composites are poorly
understood, especially at molecular level. Herein, molecular models are developed to study …

Combining experiments and molecular dynamics simulations to investigate the effects of water on the structure and mechanical properties of a coal gangue-based …

N Mao, D Wu, K Chen, K Cao, J Huang - Construction and Building …, 2023 - Elsevier
The effects of water on the structure and mechanical properties of a coal gangue-based
geopolymer were investigated experimentally and compared with the results of molecular …

[HTML][HTML] A comprehensive micro-nano investigative approach to study the development of aluminosilicate gel in binary blends of lithium slag geopolymer

U Javed, FUA Shaikh, PK Sarker - Cement and Concrete Composites, 2024 - Elsevier
This study extensively investigates the formation of aluminosilicate gel in binary blends of
lithium slag geopolymer (LSG) containing fly ash and silica fume. A comprehensive analysis …

Interfacial characteristics and mechanical behaviors of geopolymer binder with steel slag aggregate: insights from molecular dynamics

Z Tian, Z Zhang, H Liu, W Zheng, X Tang… - Journal of Cleaner …, 2022 - Elsevier
As a promising sustainable building material, geopolymer/steel-slag composite materials
have been poorly known in the field of the interfacial characteristics of geopolymer/steel-slag …

Tuning interfacial structure and mechanical properties of graphene oxide sheets/polymer nanocomposites by controlling functional groups of polymer

Y Zhang, Q Zhang, D Hou, J Zhang - Applied Surface Science, 2020 - Elsevier
A wide kinds of polymers have been reported to be reinforced by graphene oxide (GO) to
achieve remarkable mechanical properties, which highly depends upon polymer/GO …

Carbon nanotube-geopolymer nanocomposites: a molecular dynamics study of the influence of interfacial chemical bonding upon the structural and mechanical …

MF Kai, LW Zhang, KM Liew - Carbon, 2020 - Elsevier
Although carbon nanotube (CNT) is an excellent additive in geopolymer, the effect of its
chemical bonding at interfaces is not well understood. This paper explores the effects of …

Using silica fume based activator in sustainable geopolymer binder for building application

N Billong, J Oti, J Kinuthia - Construction and Building Materials, 2021 - Elsevier
The effectiveness of using silica fume based sodium silicate in the production of metakaolin
(MK) and ground granulated blast furnace slag (GGBS) based geopolymer was investigated …

Structural and mechanical properties of geopolymers made of aluminosilicate powder with different SiO2/Al2O3 ratio: Molecular dynamics simulation and …

R Wang, J Wang, T Dong, G Ouyang - Construction and Building Materials, 2020 - Elsevier
In this study, the impacts of different SiO 2/Al 2 O 3 ratio on the molecular structural and
mechanical properties of geopolymer were investigated by molecular dynamics and …