Related papers: Decoupling Precipitation and Surface Complexation …
We develop a multi-scale theoretical approach aimed at calculating from first principles X-ray absorption spectra of liquid solutions and disordered systems. We test the method by considering the paradigmatic case of Zn(II) in water which,…
Cleaner analytic technique for quantifying compounds in dense suspension is needed for wastewater and environment analysis, chemical or bio-conversion process monitoring, biomedical diagnostics, food quality control among others. In this…
Context. Millimetric observations have measured high degrees of molecular deuteration in several species seen around low-mass protostars. The Herschel Space Telescope, launched in 2009, is now providing new measures of the deuterium…
One of the most promising applications in nanoscience is the design of new materials to improve water permeability and selectivity of nanoporous membranes. Understanding the molecular architecture behind these fascinating structures and how…
Ion dehydration has been hypothesized to strongly influence separation performance in membrane systems and ion transport in nanoscale channels. However, the molecular details of ion dehydration in membranes are not well understood, in…
In this work, we determine the dissociation line of the nitrogen (N$_2$) hydrate by computer simulation using the TIP4P/Ice model for water and the TraPPE force field for N$_2$. We use the solubility method proposed recently by some of us…
The increasing frequency of extreme weather events due to global climate change urges accurate weather prediction. Recently, great advances have been made by the \textbf{end-to-end methods}, thanks to deep learning techniques, but they face…
Sequestration of atmospheric CO$_2$ in a Mediterranean semi-arid Aleppo Pine Forest (Pinus halepensis) close to the border of the semi-arid timberline was characterized and quantified under field conditions. Measurements of organic and…
Complex cementitious matrices undergo weathering with environmental exchange and can release metallic pollutants during alteration. The molecular mechanisms responsible for metal release are difficult to identify, though this is necessary…
Soft x-ray radiation from the sun is responsible for the production of high energy photoelectrons in the D and E regions of the ionosphere, where they deposit most of their ionization energy. The photoelectrons created by this process are…
The interaction between Mg edge basal dislocations and rod-shaped $\beta_1'$-MgZn$_2$ precipitates was studied by atomistic simulations using a new interatomic potential. The atomistic model was carefully built taking into account the…
Ion hydration and interfacial water play crucial roles in numerous phenomena ranging from biological to industrial systems. Although biologically relevant (and mostly smaller) ions have been studied extensively in this context, very little…
We investigate the variation of the oscillation frequency of the Mg$^{2+}$ and O$^{2-}$ ions in the magnesium oxide lattice due to the interactions of the surface with water monolayers by means of Low Energy Electron Diffraction. Our key…
Hydrogen is an efficient energy carrier that can be produced from renewable sources, enabling the transition towards CO2-free energy. Hydrogen can be stored for a long period in the solid-state, with suitable alloys. Ti-rich TiFe0.90…
The effects of the hydration mechanism on continental crust recycling are analyzed through a 2D finite element thermo-mechanical model. Oceanic slab dehydration and consequent mantle wedge hydration are implemented using a dynamic method.…
Biomolecular condensates organize biochemical processes by spatially concentrating molecules while allowing for dynamic exchange with their surroundings. However, transport across their interface can be strongly attenuated, leading to…
It is well known, both theoretically and experimentally, that alloying MgH$_2$ with transition elements can significantly improve the thermodynamic and kinetic properties for H$_2$ desorption, as well as the H$_2$ intake by Mg bulk. Here we…
The mechanical properties of Mg-Al alloys are greatly influenced by the complex intermetallic phase Mg$_{17}$Al$_{12}$, which is the most dominant precipitate found in this alloy system. The interaction of basal edge and 30$^\text{o}$…
Charge-transfer-to-solvent (CTTS) reactions of hydroxide induced by 200 nm monophotonic or 337 nm and 389 nm biphotonic excitation of this anion in aqueous solution have been studied by means of pump-probe ultrafast laser spectroscopy.…
Structural, dynamical, bonding, and electronic properties of water molecules around a soluted methane molecule are studied from first principles. The results are compatible with experiments and qualitatively support the conclusions of…