State-of-the-art review of capabilities and limitations of polymer and glass fibers used for fiber-reinforced concrete

B Shafei, M Kazemian, M Dopko, M Najimi - Materials, 2021 - mdpi.com
The concrete industry has long been adding discrete fibers to cementitious materials to
compensate for their (relatively) low tensile strengths and control possible cracks. Extensive …

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 …

Improving the adhesion properties of cement/epoxy interface using graphene-based nanomaterials: Insights from molecular dynamics simulation

AA Bahraq, MA Al-Osta, IB Obot, OSB Al-Amoudi… - Cement and Concrete …, 2022 - Elsevier
The cement/epoxy interface is a critical component in a repair system. Normally, the
adhesion properties of the epoxy coating are negatively affected by the presence of moisture …

New insights into the mechanism governing the elasticity of calcium silicate hydrate gels exposed to high temperature: a molecular dynamics study

Y Zhang, Q Zhou, JW Ju, M Bauchy - Cement and Concrete Research, 2021 - Elsevier
When exposed to fire, the integrity of cement-based materials is governed by thermally-
induced changes in the mechanical properties of their binding phase, ie, the calcium …

Atomistic simulation of polymer-cement interactions: Progress and research challenges

AA Bahraq, MA Al-Osta, OSB Al-Amoudi… - … and Building Materials, 2022 - Elsevier
Composites are commonly used in engineering applications. One example is the polymer-
cement composites, where the polymers are used to modify/reinforce the cement mortar and …

Molecular dynamics simulation of the interfacial bonding properties between graphene oxide and calcium silicate hydrate

P Wang, G Qiao, Y Guo, Y Zhang, D Hou, Z Jin… - … and Building Materials, 2020 - Elsevier
This paper investigates interfacial characteristics between graphene oxide (GO) and calcium
silicate hydrate (CSH) composite using molecular dynamics simulations. Effects of functional …

Molecular dynamics simulation of calcium-silicate-hydrate for nano-engineered cement composites—a review

BH Cho, W Chung, BH Nam - Nanomaterials, 2020 - mdpi.com
With the continuous research efforts, sophisticated predictive molecular dynamics (MD)
models for CSH have been developed, and the application of MD simulation has been …

Review of research on micromechanical properties of cement-based materials based on molecular dynamics simulation

J Xu, X Chen, G Yang, X Niu, F Chang… - … and Building Materials, 2021 - Elsevier
The research on the strength, deformation and failure process of materials should be
implemented on the atomic scale to study the interaction between atoms. Molecular …

Atomistic simulations of geopolymer models: the impact of disorder on structure and mechanics

F Lolli, H Manzano, JL Provis… - … applied materials & …, 2018 - ACS Publications
Geopolymers are hydrated aluminosilicates with excellent binding properties. Geopolymers
appeal to the construction sector as a more sustainable alternative to traditional cements …

Thermodynamic, mechanical, and electronic properties of ettringite and AFm phases from first-principles calculations

J Zhao, C Sun, Q Wang, X Shen, L Lu - Construction and Building Materials, 2022 - Elsevier
The aluminate containing hydration products of Portland cement, mainly referring to
ettringite and AFm phases (AFm, Mc, Hc and Friedel's salt), are important for chloride …