Related papers: In Silico Seawater
While the interactions between water molecules are dominated by strongly directional hydrogen bonds (HBs), it was recently proposed that relatively weak, isotropic van der Waals (vdW) forces are essential for understanding the properties of…
The Southern Ocean plays an integral role in the global climate system, exchanging heat, salt, and carbon throughout the major ocean basins via the deep, fast-flowing Antarctic Circumpolar Current. The Antarctic Circumpolar Current is…
Understanding how climate change will affect oceanic fluid transport is crucial for environmental applications and human activities. However, a synoptic characterization of the influence of climate change on mesoscale stirring and transport…
Molecular dynamics simulation is a prominent way of analyzing the dynamic properties of a system. The molecular dynamics simulation of diffusion, an important transport property, of dilute solution of cysteine in SPCE water at five…
We explore some aspects of the microscopic structure of curcumin solutions with water-dimethylsulfoxide solvent of variable composition. Molecular dynamics computer simulations at isobaric-isothermal conditions are used for this purpose.…
"Fluid polyamorphism" is the existence of different condensed amorphous states in a single-component fluid. It is either found or predicted, usually at extreme conditions, for a broad group of very different substances, including helium,…
Coral reefs play a vital role in maintaining the ecological balance of the marine ecosystem. Various marine organisms depend on coral reefs for their existence and their natural processes. Coral reefs provide the necessary habitat for…
Recent molecular simulation and integral equation results alkali-halide ion pair potentials-of-mean-force in water are discussed. Dielectric model calculations are implemented to check that these models produce that characteristic structure…
Despite the simplicity of its molecular unit, water is a challenging system because of its uniquely rich polymorphism and predicted but yet unconfirmed features. Introducing a novel space of generalized coordinates that capture changes in…
The dielectric permittivity of liquid water is a fundamental property that underlies its distinctive behaviors in numerious physical, biological, and chemical processes. Within a machine learning framework, we present a unified approach to…
Water is vital for life, and without it biomolecules and cells cannot maintain their structures and functions. The remarkable properties of water originate from its ability to form hydrogen-bonding networks and dynamics, which the…
Isothermal-isobaric molecular dynamics simulations are used to examine the microscopic structure and other properties of a model solution consisting of NaCl salt dissolved in water-methanol mixture. The SPC/E water model and the united atom…
In various areas of science, technology, environment protection, construction, it is very important to study processes of porous materials interaction with different substances in different aggregation states. From the point of view of…
Several oil-water separation techniques have been proposed to improve the capacity of cleaning water. With the technological possibility of producing materials with antagonist wetting behavior, as for example a substrate that repeal water…
The structure and interactions in electrolytes at high concentration have implications from energy storage to biomolecular interactions. However many experimental observations are yet to be explained in these mixtures, which are far beyond…
To track rapid changes within our water sector, Global Water Models (GWMs) need to realistically represent hydrologic systems' response patterns - such as baseflow fraction - but are hindered by their limited ability to learn from data.…
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…
Although seawater is abundant, desalination is energy-intensive and expensive. Using the sun as an energy source is attractive for desalinating seawater; however, the performance of state-of-the-art passive devices is unsatisfactory when…
Streamflow prediction is one of the key challenges in the field of hydrology due to the complex interplay between multiple non-linear physical mechanisms behind streamflow generation. While physics based models are rooted in rich…
Sedimentary basins beneath many Antarctic ice streams host substantial volumes of groundwater, which can be exchanged with a "shallow" subglacial hydrological system of till and channelised water. This exchange contributes substantially to…