The hydrophilic-to-hydrophobic transition in glassy silica is driven by the atomic topology of its surface.

The surface reactivity and hydrophilicity of silicate materials are key properties for various industrial applications. However, the structural origin of their affinity for water remains unclear. Here, based on reactive molecular dynamics simulations of a series of artificial glassy silica surfaces annealed at various temperatures and subsequently exposed to water, we show that silica exhibits a hydrophilic-to-hydrophobic transition driven by its silanol surface density.

Thermometer Effect: Origin of the Mixed Alkali Effect in Glass Relaxation.

Despite the dramatic increase of viscosity as temperature decreases, some glasses are known to feature room-temperature relaxation. However, the structural origin of this phenomenon-known as the "thermometer effect"-remains unclear. Here, based on accelerated molecular dynamics simulations of alkali silicate glasses, we show that both enthalpy and volume follow stretched exponential decay functions upon relaxation.

Topological Control on the Structural Relaxation of Atomic Networks under Stress.

Upon loading, atomic networks can feature delayed irreversible relaxation. However, the effect of composition and structure on relaxation remains poorly understood. Herein, relying on accelerated molecular dynamics simulations and topological constraint theory, we investigate the relationship between atomic topology and stress-induced structural relaxation, by taking the example of creep deformations in calcium silicate hydrates (C─S─H), the binding phase of concrete.

Topological controls on the dissolution kinetics of glassy aluminosilicates.

Fly ash which encompasses a mixture of glassy and crystalline aluminosilicates is an abundant supplementary cementitious material (SCM), valuable for replacing ordinary portland cement (OPC) in the binder fraction in concrete. Because higher OPC replacement levels are desired, it is critically important to better understand and quantify fly ash reactivity. By combining molecular dynamics (MD) simulations and vertical scanning interferometry (VSI), this study establishes that the reactivity of the glassy fractions in a fly ash with water (i.

Direct Experimental Evidence for Differing Reactivity Alterations of Minerals following Irradiation: The Case of Calcite and Quartz.

Concrete, used in the construction of nuclear power plants (NPPs), may be exposed to radiation emanating from the reactor core. Until recently, concrete has been assumed immune to radiation exposure. Direct evidence acquired on Ar(+)-ion irradiated calcite and quartz indicates, on the contrary, that, such minerals, which constitute aggregates in concrete, may be significantly altered by irradiation.

Stretched Exponential Relaxation of Glasses at Low Temperature.

The question of whether glass continues to relax at low temperature is of fundamental and practical interest. Here, we report a novel atomistic simulation method allowing us to directly access the long-term dynamics of glass relaxation at room temperature. We find that the potential energy relaxation follows a stretched exponential decay, with a stretching exponent β=3/5, as predicted by Phillips's diffusion-trap model.

Nature of radiation-induced defects in quartz.

Although quartz (α-form) is a mineral used in numerous applications wherein radiation exposure is an issue, the nature of the atomistic defects formed during radiation-induced damage has not been fully clarified. Especially, the extent of oxygen vacancy formation is still debated, which is an issue of primary importance as optical techniques based on charged oxygen vacancies have been utilized to assess the level of radiation damage in quartz. In this paper, molecular dynamics simulations are applied to study the effects of ballistic impacts on the atomic network of quartz.