Although molecular dynamics (MD) simulations are commonly used to predict the structure and properties of glasses, they intrinsically limited short time scales, necessitating use fast cooling rates. It is therefore challenging compare results from MD experimental for glasses cooled on typical laboratory scales. Based a sodium silicate glass with varying rate (from 0.01 100 K/ps), here we show that thermal history primarily affects medium-range order structure, while short-range largely...

The molecules at the surface of a liquid have different organization and dynamics from those in bulk, potentially altering rate crystal nucleation polymorphic selection, but this effect remains poorly understood. Here we demonstrate that pure liquid, d-arabitol, is vastly enhanced, by 12 orders magnitude, selects polymorph. intensifies with cooling can be inhibited dilute, surface-active second component. This phenomenon arises anisotropic molecular packing interface its similarity to...

Understanding, predicting and eventually improving the resistance to fracture for silicate materials is of primary importance design tougher new glasses suitable advanced applications. However, mechanism at atomic level in amorphous still a topic debate. In particular, there are some controversies about existence ductility nanoscale during crack propagation. Here, we present simulations three archetypical glasses, using molecular dynamics. The clearly show that, depending on their...

The existence of nanoscale ductility during the fracture silicate glasses remains controversial. Here, based on molecular dynamics simulations coupled with topological constraint theory, we show that nanoductility arises from spatial heterogeneity atomic network's rigidity. Specifically, report localized floppy modes deformation in underconstrained regions glass enable plastic deformations network, resulting permanent change bond configurations. Ultimately, these heterogeneous events...

The question of whether glass continues to relax at low temperature is fundamental and practical interest. Here, we report a novel atomistic simulation method allowing us directly access the long-term dynamics relaxation room temperature. We find that potential energy follows stretched exponential decay, with stretching exponent β=3/5, as predicted by Phillips's diffusion-trap model. Interestingly, volume also found. However, it not correlated relaxation, but rather manifestation mixed alkali effect.

Abstract The Cl − -induced corrosion of metals and alloys is relevance to a wide range engineered materials, structures, systems. Because the challenges in studying pitting quantitative statistically significant manner, its kinetics remain poorly understood. Herein, by direct, nano- micro-scale observations using vertical scanning interferometry (VSI), we examine temporal evolution on AISI 1045 carbon steel over large surface areas -free, -enriched solutions. Special focus paid nucleation...

Surface diffusion is vastly faster than bulk in some glasses, but only moderately enhanced others. We show that this variation closely linked to fragility, a common measure of how quickly dynamics excited when glass heated become liquid. In fragile molecular surface can be factor 10^{8} at the transition temperature, while strong system SiO_{2}, enhancement 10. Between these two extremes lie systems intermediate including metallic glasses and amorphous selenium silicon. This indicates...

Under-oil open microfluidic system, utilizing liquid-liquid boundaries for confinements, offers inherent advantages including clogging-free flow channels, flexible access to samples, and adjustable gas permeation, making it well-suited studying multi-phase chemical reactions that are challenging closed microfluidics. However, reports on the novel system have primarily focused device fabrication functionality demonstrations within biology, leaving their application in broader analysis...

Abstract Concrete, used in the construction of nuclear power plants (NPPs), may be exposed to radiation emanating from reactor core. Until recently, concrete has been assumed immune exposure. Direct evidence acquired on Ar + -ion irradiated calcite and quartz indicates, contrary, that, such minerals, which constitute aggregates concrete, significantly altered by irradiation. More specifically, while undergoes disordering its atomic structure resulting a near complete lack periodicity, only...

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

Reactive potentials are becoming increasingly popular as they expected to bridge the gap between ab initio and classical molecular dynamics. However, their applicability potential benefits model multicomponent glass networks yet be assessed. Here, an archetypal modified silicate glass, sodium is simulated using Reax FF potential. The predicted structure critically evaluated compared that obtained by a experimental data. Our results indicate offers improved description of atomic structure,...

Water, under conditions of nanoscale confinement, exhibits anomalous dynamics, and enhanced thermal deformations, which may be further when such water is in contact with hydrophilic surfaces. Such heightened deformations could control the volume stability hydrated materials containing nanoconfined structural water. Understanding predicting deformation coefficient (TDC, often referred to as CTE, expansion), represents changes induced changing temperature, critical importance for solids...

Sepsis brain injury (SBI) is a major cause of death in critically ill patients. The present study aimed to investigate the role emodin SBI development. Human astrocyte 1321N1 cells were stimulated with 100 ng/mL lipopolysaccharide (LPS) establish an model vitro. Flow cytometry was performed measure cell pyroptosis. protein expression levels syndecan-1 (SDC-1), NLR family pyrin domain containing 3 (NLRP3), Caspase-1, and N-terminal fragment gasdermin D (GSDMD-N) measured using Western...

Mineralization of gaseous carbon dioxide into solid carbonates using alkaline industrial residues such as coal fly ash has a dual advantage reducing the footprint power plants and improving utilization. However, slow mineral carbonation rate under atmospheric conditions is major challenge, especially when natural minerals or for direct air capture (DAC) CO2. In this study, samples concentrated alkali carbonate aqueous solutions recyclable solvent, we show feasibility coupling with DAC...

Highly ion-conductive solid electrolytes of nonlithium ions (sodium or potassium ions) are necessary for pursuing a more cost-effective and sustainable energy storage. Here, two classes sulfonated −NH-linked covalent organic frameworks (COFs), specifically designed sodium ion conduction (named i-COF-2 (Na K) i-COF-3 K)), were synthesized through straightforward, one-step process using affordable starting materials. Remarkably, these COFs demonstrate high ionic conductivity at room...

A physically sound understanding of how radiation-induced damage originates and accumulates in a material has long eluded researchers. New simulations show that the roughness enthalpy landscape determines extent this damage.