[HTML][HTML] A comprehensive review of CSH empirical and computational models, their applications, and practical aspects

E Duque-Redondo, PA Bonnaud, H Manzano - Cement and Concrete …, 2022 - Elsevier
The CSH gel is an elusive material. Its variable composition and disordered nature
complicate a complete characterization of its atomic structure, and the elaboration of models …

Hectorite: Synthesis, modification, assembly and applications

J Zhang, CH Zhou, S Petit, H Zhang - Applied Clay Science, 2019 - Elsevier
Abstract Hectorite (Na 0.3 Mg 2.7 Li 0.3 Si 4 O 10 (OH) 2) is a trioctahedral clay mineral with
peculiar cation exchange capacity, surface reactivity and adsorption, and easy delamination …

[HTML][HTML] Molecular dynamics modeling of the structure, dynamics, energetics and mechanical properties of cement-polymer nanocomposite

D Hou, J Yu, P Wang - Composites Part B: Engineering, 2019 - Elsevier
Efforts to tune the performance of organic/inorganic composites are hindered owing to a lack
of knowledge related to the interfacial interaction mechanisms. Here we investigated the …

Interfacial connection mechanisms in calcium–silicate–hydrates/polymer nanocomposites: a molecular dynamics study

Y Zhou, D Hou, H Manzano, CA Orozco… - … applied materials & …, 2017 - ACS Publications
Properties of organic/inorganic composites can be highly dependent on the interfacial
connections. In this work, molecular dynamics, using pair-potential–based force fields, was …

Interaction mechanisms between organic and inorganic phases in calcium silicate hydrates/poly (vinyl alcohol) composites

Y Zhou, L Tang, J Liu, C Miao - Cement and Concrete Research, 2019 - Elsevier
Abstract Poly (vinyl alcohol)(PVA) emulsion is commonly used in cement-based materials to
obtain higher performance. The present work investigates the interaction mechanisms …

Adsorption of water and formic acid molecules on the (104) surface of calcite: A theoretical study by DFT-D3

M Zhao, S Li, M Wang, X Guan, R Zhao - New Journal of Chemistry, 2023 - pubs.rsc.org
Calcite is widely used in many fields. The synthesis of calcite is strongly influenced by
solvents and additives. In this paper, the adsorption of water and formic acid molecules on …

Influence of the fluid polarity on shear strength of sodium montmorillonite clay: A steered molecular dynamics study

KB Thapa, KS Katti, DR Katti - Computers and Geotechnics, 2023 - Elsevier
Smectite clay minerals such as sodium montmorillonite (NaMt) are some of the main
constituents of expansive clays. This work evaluated the mechanical response of NaMt …

Atomistic study on thermo-mechanical behavior and structural anisotropy of montmorillonite under triaxial tension and compression

PC Wei, YY Zheng, A Zaoui, ZY Yin - Applied Clay Science, 2023 - Elsevier
The macroscopic thermo-mechanical behavior and structural anisotropy of swelling clay are
mainly driven by the local deformation and failure of clay particles in nanoscale. Microscopic …

A molecular dynamics study on the softening of kaolinite in water: Weakening of tensile property during stretching and disintegration of structure during soaking

M Lu, YY Zheng, ZY Yin - Computers and Geotechnics, 2024 - Elsevier
The softening and collapse of soft rocks have been a persistent problem in infrastructure
construction. The mechanism by which clay minerals are softened by water can be divided …

Supramolecular organization in confined nanospaces

G Tabacchi - ChemPhysChem, 2018 - Wiley Online Library
Empty spaces are abhorred by nature, which immediately rushes in to fill the void. Humans
have learnt pretty well how to make ordered empty nanocontainers, and to get useful …