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

Q Luo, Y Xiang, Q Yang, T Liang, Y Xie - 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 …

Investigations on the rehydration of recycled blended SCMs cement

L Xu, J Wang, K Li, M Li, S Lin, T Hao, T Wang… - Cement and Concrete …, 2023 - Elsevier
This paper intends to contribute to a better knowledge of the dehydration and rehydration of
blended SCMs (SF, FA, GGBS, LS)-cement pastes. To this end, a comprehensive …

Effects of temperature on ion transport in C–A–S–H gel nanopores: insights from molecular dynamics simulations

R Wen, Y Chen, T Guo, L Yuan, T Wang, Q Yu… - Journal of Materials …, 2022 - Springer
In this paper, molecular dynamics simulations are used to study the effects of temperature on
the transport of chloride and sulfate in the nanopores of aluminum-doped cement-based …

Nanoscale insight into structural characteristics and dynamic properties of CSH after decalcification by reactive molecular dynamics simulations

Y Liang - Materials Today Communications, 2022 - Elsevier
The mechanical properties of cement will deteriorate after decalcification but will increase
with the increasing strain rate. However, the mechanisms are not evident. Therefore, the …

On the characterization of amine molecules behaviors in the nanochannels forming in calcium silicate hydrate gel

D Sun, J Yan, X Ma, M Lan, Z Wang, Z Chen… - Applied Surface …, 2021 - Elsevier
Determining the amine molecules behaviors in the nanochannels enables the interpretation
of the microstructure and macroscopic properties of amines modified cement based …

Key Role of Cross-Linking Homogeneity in Polyurethane Mechanical Properties: Insights from Molecular Dynamics

C Zhang, Y Li, Y Wu, C Wang, J Liang… - The Journal of …, 2024 - ACS Publications
Polyurethane (PU) grouting materials play a crucial role in trenchless rehabilitation with their
mechanical properties significantly influenced by the cross-linking degree and cross-linking …

Influence of crosslink density on the interfacial bonding performance for epoxy resin towards load-induced calcium silicate hydrate gel

D Sun, J Wang, H Wang, Z Yan, W Ma, X Ma… - Journal of Non …, 2023 - Elsevier
In epoxy-amine based self-healing cement-based materials, the uncontrollable
stoichiometric ratio of both components in the cracks leads to the cured epoxy resin with …

Molecular simulation of the structure and mechanical properties of Al (Fe)–ettringite

T Pei, D Sun, Y Wang, J Wang, S Cui, H Li… - Journal of Materials …, 2024 - Springer
Ferroaluminate cement is widely used in marine engineering applications owing to the
remarkable durability and strength of its main hydrate, Al (Fe)–ettringite. The structure and …

[PDF][PDF] Effect of calcium hydroxide on the microstructure and performance of super sulfated cement

J Zhou, B Yu, YN Kong, W Yang, B Cheng, J Wu - Ceramics-Silikáty, 2022 - irsm.cas.cz
The effects of a 0, 0.2 wt.%, 0.6 wt.%, 1.0 wt.%, 1.4 wt.% and 1.8 wt.% calcium hydroxide
content on the microstructure and performance of super sulfated cement (SSC) were …

Molecular structural characterization and bond-breakage investigation of calcium silicate hydrate gel intercalated by ionized surfactants subjected to uniaxial tensile …

D Sun, M Lan, Z Wang, Z Chen, Y Cai… - Journal of Materials in …, 2022 - ascelibrary.org
The wide application of surfactants in cement-based materials requires the understanding of
the influence of surfactants on the structure and properties of C–S–H gel. In this study, cation …