Related papers: Symmetry induced stability in alkali doped calcium…
Calcium silicate hydrates (C-S-H), the main components of hydrated cement, are known for being responsible of its cohesion. In this respect, they act as "glue" for the other solid components of mortar or concrete and thus strongly influence…
Alkali-activated materials and related alternative cementitious systems are sustainable material technologies that have the potential to substantially lower CO$_2$ emissions associated with the construction industry. However, the impact of…
Cement is the most widely used manufacturing material in the world and improving its toughness would allow for the design of slender infrastructure, requiring less material. To this end, we investigate by means of molecular dynamics…
The early stiffening of fresh cement paste plays a key role in shaping and stability during casting and 3D printing. In Portland cement systems, this phenomenon arises from the formation of calcium-silicate-hydrate (C-S-H), which stiffens…
Arguably the most ubiquitous construction material in modern civilization, concrete is enabling the development of megacities around the globe together with increasing living standards in developing nations. However, it can be argued that…
The nature of Calcium--Silicate--Hydrate (C--S--H), the binding phase of cement, remains a controversial question. In particular, contrary to the former crystalline model, it was recently proposed that its nanoscale structure was actually…
Conventional drying of colloidal materials and gels (including cement) can lead to detrimental effects due to the buildup of internal stresses as water evaporates from the nano/microscopic pores. However, the underlying nanoscopic…
Cement is one of the most produced materials in the world. A major player in greenhouse gas emissions, it is the main binding agent in concrete, to which it provides a cohesive strength that rapidly increases during setting. Understanding…
The mixed-alkali effect on the cation dynamics in silicate glasses is analyzed via molecular dynamics simulations. Observations suggest a description of the dynamics in terms of stable sites mostly specific to one ionic species. As main…
Enhancement of thermal performance of concrete wall is nowadays of great importance in reducing the operational energy demand of buildings. We developed a new kind of inorganic coating material based on \ce{SiO2}-\ce{Al2O3}-rich minerals…
Buildings are responsible for a considerable fraction of the energy wasted globally every year, and as a result, excess carbon emissions. While heat is lost directly in colder months and climates, resulting in increased heating loads, in…
Celitement is a new type of cement that is based on hydraulic calcium-hydrosilicate (hCHS) that possesses a potential for minimizing the ratio C/S from above 3 in OPC down to 1, which significantly reduces the amount of CO$_2$ released…
Metal-stuffed B$-$C compounds with sodalite clathrate structure have captured increasing attention due to their predicted exceptional superconductivity above liquid nitrogen temperature at ambient pressure. However, by neglecting the…
Understanding transport behavior in nanoconfined environments is critical to many natural and engineering systems, including cementitious materials, yet its molecular-level mechanisms remain poorly understood. Here, molecular dynamics (MD)…
The relationship between humidity and water content in a hydrating cement paste is largely controlled by the nanostructure of the C-S-H gel. Current hydration models do not describe this nanostructure, thus sorption isotherms and…
Partial substitution of the clinker in the cement by a supplementary cementitious material (SCM) is one of the main solutions to reduce the carbon footprint. Calcined kaolinite is a good candidate due to its availability and relatively high…
Concentrated solid--solution alloys (CSAs) in single--phase form have recently garnered considerable attention owing to their potential for exceptional irradiation resistance. This computational study delves into the intricate interplay of…
The stability of two-component clusters consisting of light (Na or K) and heavy (Rb or Cs) alkali atoms formed on helium nanodroplets is studied by femtosecond laser ionization in combination with mass spectrometry. Characteristic stability…
In order to design tougher materials, it is crucial to understand the relationship between their composition and their resistance to fracture. To this end, we investigate the fracture toughness of usual sodium silicate glasses (NS) and…
Monte Carlo simulation on the crystallization of double crystalline diblock copolymer unravels an intrinsic relationship between block asymmetry and crystallization behaviour. We model crystalline A-B diblock copolymer, wherein the melting…