Abstract
With the continuous research efforts, sophisticated predictive molecular dynamics (MD) models for C-S-H have been developed, and the application of MD simulation has been expanded from fundamental understanding of C-S-H to nano-engineered cement composites. This paper comprehensively reviewed the current state of MD simulation on calcium-silicate-hydrate (C-S-H) and its diverse applications to nano-engineered cement composites, including carbon-based nanomaterials (i.e., carbon nanotube, graphene, graphene oxide), reinforced cement, cement–polymer nanocomposites (with an application on 3D printing concrete), and chemical additives for improving environmental resistance. In conclusion, the MD method could not only compute but also visualize the nanoscale behaviors of cement hydrates and other ingredients in the cement matrix; thus, fundamental properties of C-S-H structure and its interaction with nanoparticles can be well understood. As a result, the MD enabled us to identify and evaluate the performance of new advanced nano-engineered cement composites.
Highlights
Cementitious materials have been used as one of the most common and popular construction materials
This C-S-H pattern that involves the interaction of CaO, SiO2 and H2O molecules allows the distributions of short silica chains such as monomers, dimers and pentamers, and it could provide more realistic calcium to silicon (Ca/Si) ratio and density values calculated by grand canonical Monte Carlo simulation of moisture adsorption at 300 K
This paper presents a comprehensive review on molecular dynamics (MD) modeling on C-S-H and its applications in the nano-engineered cement composites
Summary
Cementitious materials have been used as one of the most common and popular construction materials. Nano-engineering in cementitious materials encompasses alteration and modification of cement hydrates for enhancing and modifying properties and performance in macro scale [1,6] It deals with characterization and prediction techniques via atomic- or molecular-level modeling for better understanding of how chemical interactions correlate with the macro-level behaviors [7,8]. The MD simulation quantitatively determines statistical properties of multi-body systems because it models a large size of the molecular system with longer simulation durations for the required level of accuracy [11,12,13,14] By this reason, the computational MD has been applied to cement composites to study mechanical behaviors and properties of C-S-H and other applications such as carbon-based nanomaterials, polymer–cement nanocomposites, and chemical treatments for the modification of material’s properties, etc. The recent applications of MD to nano-engineered cement composites were reviewed
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