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 …

Measuring surface charge: Why experimental characterization and molecular modeling should be coupled

R Hartkamp, AL Biance, L Fu, JF Dufrêche… - Current opinion in …, 2018 - Elsevier
Surface charge controls many static and dynamic properties of soft matter and
micro/nanofluidic systems, but its unambiguous measurement forms a challenge. Standard …

Molecular dynamics simulations of the electrical double layer on smectite surfaces contacting concentrated mixed electrolyte (NaCl–CaCl2) solutions

IC Bourg, G Sposito - Journal of colloid and interface science, 2011 - Elsevier
We report new molecular dynamics results elucidating the structure of the electrical double
layer (EDL) on smectite surfaces contacting mixed NaCl–CaCl 2 electrolyte solutions in the …

Determining the bound water content of montmorillonite from molecular simulations

S Zhang, H Pei - Engineering geology, 2021 - Elsevier
The physical, chemical and engineering properties of clay, particularly for strength,
deformation and permeability, largely depend on the characteristics of bound water. The …

Liquid-solid slip on charged walls: The dramatic impact of charge distribution

Y **e, L Fu, T Niehaus, L Joly - Physical review letters, 2020 - APS
Nanofluidic systems show great promise for applications in energy conversion, where their
performance can be enhanced by nanoscale liquid-solid slip. However, efficiency is also …

Ion distribution in electrified micropores and its role in the anomalous enhancement of capacitance

G Feng, R Qiao, J Huang, BG Sumpter, V Meunier - ACS nano, 2010 - ACS Publications
The distribution of K+ ions in electrified slit-shaped micropores with pore widths ranging from
9.36 to 14.7 Å was studied using molecular dynamics simulations. We show that, in slit pores …

Liquid friction on charged surfaces: From hydrodynamic slippage to electrokinetics

L Joly, C Ybert, E Trizac, L Bocquet - The Journal of chemical physics, 2006 - pubs.aip.org
Hydrodynamic behavior at the vicinity of a confining wall is closely related to the friction
properties of the liquid/solid interface. Here we consider, using molecular dynamics …

Molecular dynamics study of water and ions transport in nano-pore of layered structure: A case study of tobermorite

D Hou, Z Li - Microporous and mesoporous materials, 2014 - Elsevier
Water and ions transport in the cement hydrate determines the durability of cementitious
material. Due to the structural similarity, tobermorite, an important mineral analogue of the …

The electrophoretic mobility of montmorillonite. Zeta potential and surface conductivity effects

P Leroy, C Tournassat, O Bernard, N Devau… - Journal of Colloid and …, 2015 - Elsevier
Clay minerals have remarkable adsorption properties because of their high specific surface
area and surface charge density, which give rise to high electrochemical properties. These …

Molecular dynamics study on the zeta potential and shear plane of montmorillonite in NaCl solutions

H Pei, S Zhang - Applied Clay Science, 2021 - Elsevier
Zeta potential and the position of the shear plane are key physical properties characterizing
the behavior of clay minerals in the colloidal system, and have been applied in many fields …