Related papers: Decoupling Precipitation and Surface Complexation …
Nitrate is an important pollutant in drinking water worldwide, and a number of methods exist for the removal of nitrate from water including ion exchange and reverse osmosis. However, these approaches suffer from a variety of disadvantages…
We investigate the effect of pressure, temperature and acidity on the composition of water-rich carbon-bearing fluids at thermodynamic conditions that correspond to the Earth's deep Crust and Upper Mantle. Our first-principles molecular…
Polyamide membranes, such as nanofiltration (NF) and reverse osmosis (RO) membranes, are widely used for water desalination and purification. However, the mechanisms of solute transport and solute rejection due to charge interactions remain…
Multiple relaxation channels often arise in the dynamics of liquids where the momentum current associated to the particle-conservation law splits into distinct contributions. Examples are strongly confined liquids for which the currents in…
Methane ($CH_4$) is a potent anthropogenic greenhouse gas, contributing 86 times more to global warming than Carbon Dioxide ($CO_2$) over 20 years, and it also acts as an air pollutant. Given its high radiative forcing potential and…
Like-charge attraction, driven by ionic correlations, challenges our understanding of electrostatics both in soft and hard matter. For two charged planar surfaces confining counterions and water, we prove that even at relatively low…
The spatial distribution and morphology of precipitates formed during aging are key factors that determine the precipitation hardening response of various magnesium-rare earth alloys. In recent years, the use of high-performance computing…
Belite -- dicalcium silicate Ca$_2$SiO$_4$ -- is a main constituent of low-carbon cement. In this work, we study several terminations of the (010) surface of $\gamma$-belite, its most stable polymorph, by molecular dynamics simulations. The…
Clean hydrogen production through efficient and cost-effective electrochemical water splitting is highly promising to meeting future global energy demands. The design of Earth-abundant materials with both high activity for hydrogen…
DNA is the most important biological molecule, and its hydration contributes essentially to the structure and functions of the double helix. We analyze the microhydration of the individual bases of nucleic acids and their methyl derivatives…
The renewable energy sector critically needs low-cost and environmentally neutral energy storage solutions throughout the entire device life cycle. However, the limited performance of standard water-based electrochemical systems prevents…
How do solute concentration and molecular chemistry govern the transition from membrane saturation to destabilization? We address this using microsecond-scale molecular dynamics simulations of dipalmitoylphosphatidylcholine (DPPC) bilayers…
Most organic and inorganic surfaces (e.g., glass, nucleic acids or lipid membranes) become charged in aqueous solutions. The resulting ionic distribution induces effective interactions between the charged surfaces. Stacks of like-charged…
The detections of atomic hydrogen, heavy atoms and ions surrounding the extrasolar giant planet (EGP) HD209458b constrain the composition, temperature and density profiles in its upper atmosphere. Thus the observations provide guidance for…
Rare earth elements (REEs) are critical for advanced technologies, yet in hydrothermal aqueous solutions the molecular level details of their interaction with ligands that control their geochemical transport and deposition remain poorly…
Planets with 2 $R_{\oplus}$ < $R$ < 3 $R_{\oplus}$ and orbital period $<$100 d are abundant; these sub-Neptune exoplanets are not well understood. For example, $Kepler$ sub-Neptunes are likely to have deep magma oceans in contact with their…
Ternary nitride materials hold promise for many optical, electronic, and refractory applications yet their preparation via solid-state synthesis remains challenging. Often, high pressures or reactive gasses are used to manipulate the…
Atomistic simulations are used to study linear complexion formation at dislocations in a body-centered cubic Fe-Ni alloy. Driven by Ni segregation, precipitation of the metastable B2-FeNi and stable L10-FeNi phases occurs along the…
Precipitation data collected at sub-hourly resolution represents specific challenges for missing data recovery by being largely stochastic in nature and highly unbalanced in the duration of rain vs non-rain. Here we present a two-step…
Accurately describing strong electron correlation in complex systems remains a prominent challenge in computational chemistry as near-term quantum algorithms treating total correlation often require prohibitively deep circuits. Here we…