This paper reviews atomistic force field parameterizations for molecular simulations of
cementitious minerals, such as tricalcium silicate (C 3 S), portlandite (CH), tobermorites …

The mechanical properties of calcium-silicate-hydrates (C–S–H) directly affect the
performance of cement-based materials. C–S–H spans ranging from nanometers to …

Since its widespread use in concrete began over 100 years ago, the chemical composition
and physical properties of portland cement have changed only incrementally in response to …

Conspectus Chirality defines the structural and electronic properties of a single-walled
carbon nanotube (SWCNT), and therefore, synthesizing SWCNT samples with single …

The mechanical properties of organic/inorganic composites can be highly dependent on the
interfacial interactions. In this work, with organic polymers intercalated into the interlayer of …

In this paper we investigate the effect of a topological defect, such as a screw dislocation in
an α-T 3 Aharonov–Bohm quantum ring and scrutinized the effects of an external transverse …

Polymers are known to effectively improve the toughness of inorganic matrices; however, the
mechanism at the molecular level is still unclear. In this study, we used molecular dynamics …

The use of industrial waste and/or by-products as alternative sources of raw materials in
building materials has become standard practice. The result, more sustainable construction …

Ternary two-dimensional (2D) materials such as fused graphene–boron nitride (GBN)
nanosheets exhibit attractive physical and tunable properties far beyond their parent …

Understanding the deformation mechanisms underlying the mechanical behavior of
materials is the key to fundamental and engineering advances in materials' performance …