[HTML][HTML] Molecular dynamics simulation in concrete research: A systematic review of techniques, models and future directions
S Barbhuiya, BB Das - Journal of Building Engineering, 2023 - Elsevier
This paper presents a comprehensive review of the application of molecular dynamics
simulation in concrete research. The study addresses the background and significance of …
simulation in concrete research. The study addresses the background and significance of …
Molecular insights into the adsorption of chloride ions in calcium silicate hydrate gels: The synergistic effect of calcium to silicon ratio and sulfate ion
N Wang, R Zhao, L Zhang, X Guan - Microporous and Mesoporous …, 2022 - Elsevier
Corrosion of steel bars by chloride ions is one of the main reasons for determining the
service life of marine concrete. In this work, the effects of calcium to silicon (C/S) ratio and …
service life of marine concrete. In this work, the effects of calcium to silicon (C/S) ratio and …
Understanding the impact of main seawater ions and leaching on the chloride transport in alkali-activated slag and Portland cement
Z Chen, H Ye - Cement and Concrete Research, 2023 - Elsevier
A growing body of evidence has suggested an aggravated chloride diffusion in concrete
exposed to seawater than to pure NaCl solution of the same chloride concentration …
exposed to seawater than to pure NaCl solution of the same chloride concentration …
Acid radical tolerance of silane coatings on calcium silicate hydrate surfaces in aggressive environments: the role of nitrate/sulfate ratio
Silane is known as an effective coating for enhancing the resistance of concrete to harmful
acids and radicals that are usually produced by the metabolism of microorganisms …
acids and radicals that are usually produced by the metabolism of microorganisms …
Unraveling the cation adsorption of geopolymer binder: A molecular dynamics study
W Zhang, J Li, X Huang, Z Chen, L Lang, K Huang - Chemosphere, 2023 - Elsevier
Geopolymers play a significant role in remediation of heavy metal contamination and are
attracting increasing interests. Sodium aluminosilicate hydrate (NASH) is the prime …
attracting increasing interests. Sodium aluminosilicate hydrate (NASH) is the prime …
[HTML][HTML] Extended applications of molecular dynamics methods in multiscale studies of concrete composites: a review
J Cao, C Wang, J Gonzalez-Libreros, T Wang… - Case Studies in …, 2024 - Elsevier
This paper investigates the current landscape of multiscale studies in concrete composites
incorporating molecular dynamics (MD) methods. Through a thorough literature analysis, it …
incorporating molecular dynamics (MD) methods. Through a thorough literature analysis, it …
Molecular dynamics simulation of CSH corrosion in chloride environment
Y Zhang, W Yang, Y Wang, Z Gong, K Zhang - Materials Today …, 2022 - Elsevier
Calcium silicate hydrates (CSH) is the main hydration product of cement, and CSH gel is a
porous structure. The physicochemical reactions of harmful ions in the external solution …
porous structure. The physicochemical reactions of harmful ions in the external solution …
Molecular dynamics study on structural characteristics and mechanical properties of sodium aluminosilicate hydrate with immobilized radioactive Cs and Sr ions
As a low-carbon, environment-friendly and economical resource for nuclear power
generation, radionuclide emission and storage has received worldwide attention …
generation, radionuclide emission and storage has received worldwide attention …
Graphene origami with enhanced impact resistance and energy absorption performance
The ancient art of origami has recently shown its potential in engineering intricate three-
dimensional graphene structures with unique properties. This study employs molecular …
dimensional graphene structures with unique properties. This study employs molecular …
Influence of brine compositions on wetting preference of montmorillonite in rock/brine/oil system: An in silico study
In this paper, we investigated dependency of thin brine film stability confined between rock
and hydrocarbon layer on brine solution properties in terms of salinity and anionic …
and hydrocarbon layer on brine solution properties in terms of salinity and anionic …