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 …

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 …

Performance deterioration of fly ash/slag-based geopolymer composites subjected to coupled cyclic preloading and sulfuric acid attack

F Qu, W Li, K Wang, S Zhang, D Sheng - Journal of Cleaner Production, 2021 - Elsevier
Coupled effects of cyclic preloading and sulfuric acid attacks on the performance
deterioration of fly ash/ground granulated blast furnace slag (GGBFS) geopolymer mortar …

Atomistic simulations of ettringite and its aqueous interfaces: Structure and properties revisited with the modified ClayFF force field

EV Tararushkin, VV Pisarev, AG Kalinichev - Cement and Concrete …, 2022 - Elsevier
Abstract Ettringite,(Ca 6 [Al (OH) 6] 2 [SO 4] 3· nH 2 O, n= 24–27), is one of the common
phases of cement and plays an important role in cement chemistry as the primary cause of …

Laboratory investigation of microstructure, strength and durability of cemented soil with Nano-SiO2 and basalt fibers in freshwater and seawater environments

Q Chen, K Xie, G Tao, S Nimbalkar, P Peng… - … and Building Materials, 2023 - Elsevier
The marine environment exposes cemented soils to a variety of adverse environmental
conditions, which could substantially compromise the reliability and durability of foundations …

[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 …

First-principles investigations of arsenate doping into the ettringite lattice

Y Zhao, Y Sun, Z Guo, J Qiu, X Sun - Journal of Cleaner Production, 2023 - Elsevier
Hazardous wastes are commonly immobilized using cementitious materials. Ettringite (Ca 6
Al 2 (OH) 12 (SO 4) 3∙ 26H 2 O) is one of the main components of hydrated cement and is …

Atomistic insight into the shock-induced bubble collapse in water

S Rawat, N Mitra - Physics of Fluids, 2023 - pubs.aip.org
Atomistic simulations are employed to investigate the dynamics of shock-induced bubble
collapse in water. Two types of bubbles (an empty bubble and a bubble filled with N 2 gas) …

Thermal conductivity of cement paste: Influence of macro-porosity

PK Sarkar, N Mitra - Cement and Concrete Research, 2021 - Elsevier
Thermal conductivity of cement paste is significantly influenced by the presence of macro-
pores within it. These pores (pores with size greater than 6 μm, measured using microCT) …

Laboratory assessment of impact of nano-SiO2 on different soil types in onshore and offshore environment

Q Chen, K Xie, G Tao, S Nimbalkar, H Zhang - Acta Geotechnica, 2024 - Springer
Nano-SiO2, a highly acclaimed nanomaterial for enhancing cemented soil, has shown
remarkable improvements in the physical properties and microstructure of cemented soil …