Related papers: Decoupling Precipitation and Surface Complexation …
Density functional theory and ab initio molecular dynamics simulations are applied to investigate the migration of Mn(II) ions to above-surface sites on spinel Li(x)Mn(2)O(4) (001) surfaces, the subsequent Mn dissolution into the organic…
Dissolved manganese (Mn) is a biologically essential element, and its oxidised form is involved in the removal of trace elements from ocean waters. Recently, a large number of highly accurate Mn measurements have been obtained in the…
The hydration of magnesium oxide (MgO) to magnesium hydroxide (Mg(OH)$_2$) is a fundamental solid-surface chemical reaction with significant implications for materials science. Yet its molecular-level mechanism from water adsorption to…
Using X-ray photoelectron spectroscopy (XPS), atomic force microscopy (AFM) and Raman spectroscopy techniques we investigate the incorporation of Manganese (Mn) in monolayer (1L)-MoS$_2$ grown on sapphire substrates by microcavity based…
The authors use ab initio molecular dynamics and the density functional theory+U (DFT+U) method to compute the hydration environment of the manganese ion in manganese (II) and manganese (III) porphines (MnP) dispersed in liquid water. These…
The nucleation of gas hydrates is of great interest in flow assurance, global energy demand, and carbon capture and storage. A complex molecular understanding is critical to control hydrate nucleation and growth in the context of potential…
Biochars have been attracting renewed attention as economical and environmentally friendly carbon sequestration materials with a diverse range of applications. However, experimental developments may be limited by the lack of molecular-level…
Underground storage of hydrogen and ammonia in geological formations is essential for renewable energy integration, but salt precipitation during gas injection may threaten storage performance. While extensively studied for CO2 systems,…
We present a hydro-geomechanical model for subsurface methane hydrate systems. Our model considers kinetic hydrate phase change and non-isothermal, multi-phase, multi-component flow in elastically deforming soils. The model accounts for the…
Atmospheric water harvesting is urgently needed given increasing global water scarcity. Current sorbent-based devices that cycle between water capture and release have low harvesting rates. We envision a radically different multi-material…
Precipitation hardening, which relies on a high density of intermetallic precipitates, is a commonly utilized technique for strengthening structural alloys. Structural alloys are commonly strengthened through a high density of small size…
Manganese dissolution during the oxygen evolution reaction (OER) has been a persistent challenge that impedes the practical implementation of Mn-based electrocatalysts including the LiMn$_x$O$_4$ system in aqueous alkaline electrolyte. The…
Magnetic separation has emerged as an eco-friendly and sustainable technique with applications in water purification, chemical separation, biochemical, medical, and mining. In this study, we present, a combined experimental and theoretical…
The kinetics of hydrogen absorption by magnesium bulk is affected by two main activated processes: the dissociation of the H$_2$ molecule and the diffusion of atomic H into the bulk. In order to have fast absorption kinetics both activated…
In this work electron backscattered diffraction (EBSD)-assisted slip trace analysis and transmission electron microscopy have been utilized to investigate the interaction of basal dislocations with precipitates in the Mg alloys…
This study investigates the interfacial tension, fluid mobility, and crystallization behavior of various saline and additive-modified solutions in a microfluidic chip environment, simulating pore-scale processes during CO2 injection. The…
Hydroxide ion transport in anion-exchange membranes fundamentally limits the efficiency of alkaline water electrolysis for green hydrogen production, yet the atomic-scale transport mechanisms remain poorly understood due to the…
Molecular segregation in methanol-water mixtures is studied across a wide concentration range as a function of temperature and pressure. Cluster distributions obtained from both neutron diffraction and molecular dynamics simulations point…
We examine phase separation in aqueous mixtures due to preferential solvation with a low-density solute (hydrophilic ions or hydrophobic particles). For hydrophilic ions, preferential solvation can stabilize water domains enriched with…
Uranus and Neptune have atmospheres dominated by molecular hydrogen and helium. In the upper troposphere, methane is the third main molecule and condenses, yielding a vertical gradient in CH4. This condensable species being heavier than H2…