[HTML][HTML] A review of coarse grained and mesoscale simulations of C–S–H
The nano-to-micro mesoscale is crucial for cementitious materials; here reactions and
interactions between molecules produce complex mechanisms that determine the behavior …
interactions between molecules produce complex mechanisms that determine the behavior …
[HTML][HTML] Molecular modeling of chemical admixtures; opportunities and challenges
Chemical admixtures are an essential ingredient of modern concrete mix, but many of their
molecular scale working mechanisms remain poorly described. In this respect, recent …
molecular scale working mechanisms remain poorly described. In this respect, recent …
Nanoscale insights into the influence of seawater (NaCl) on the behavior of calcium silicate hydrate
Using seawater for concrete production is potentially advantageous from a sustainability
perspective. However, the fundamental mechanisms underlying seawater-mixed concrete …
perspective. However, the fundamental mechanisms underlying seawater-mixed concrete …
New insights into creep characteristics of calcium silicate hydrates at molecular level
The fundamental mechanisms under concrete creep are far from being fully understood,
especially at the molecular level. Hereby, a calcium-silicate-hydrate (CSH) molecular model …
especially at the molecular level. Hereby, a calcium-silicate-hydrate (CSH) molecular model …
Aluminum-induced structure evolution and mechanical strengthening of calcium silicate hydrates: an atomistic insight
How Al 3+ dissolved from supplementary cementitious materials influences the performance
of cement paste is far from being fully understood, especially from an atomistic insight …
of cement paste is far from being fully understood, especially from an atomistic insight …
[HTML][HTML] Molecular simulation of cement-based materials and their properties
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 …
scale phases with varying morphologies. Calcium silicate hydrate, which is the principal …
A Roadmap for Production of Cement and Concrete with Low-CO2 Emissions
This review will show that low-CO 2 cements can be produced to give superior durability,
based on a sound understanding of their microstructure and how it impacts macro …
based on a sound understanding of their microstructure and how it impacts macro …
Effects of sodium/calcium cation exchange on the mechanical properties of calcium silicate hydrate (CSH)
Calcium silicate hydrate layer (CSH layer) is considered to be the fundamental building
block of hydrated cement. The effect of sodium ions on the atomic scale mechanical …
block of hydrated cement. The effect of sodium ions on the atomic scale mechanical …
[HTML][HTML] Machine learning potentials for tobermorite minerals
K Kobayashi, H Nakamura, A Yamaguchi… - Computational Materials …, 2021 - Elsevier
Molecular dynamics (MD) simulation is an important tool to understand the physical and
chemical properties of cement hydrates at the atomic level. MD with the machine learning …
chemical properties of cement hydrates at the atomic level. MD with the machine learning …
Atomistic insights into structure evolution and mechanical property of calcium silicate hydrates influenced by nuclear waste caesium
The fundamental mechanisms underlying the influence of nuclear wastes on concrete
properties remain poorly understood, especially at the molecular level. Herein, caesium ions …
properties remain poorly understood, especially at the molecular level. Herein, caesium ions …