Related papers: In Silico Seawater
Studies of the transport of wet water vapour are relevant for various areas of human activity, including the construction and production of building materials, mining, agriculture, environmental safety of technological processes, scientific…
Perchloric acid (HClO$_4$) is widely used to prepare perchlorate salts with applications in propellants, industry, environmental chemistry, and biology. In this work, we used the intermolecular parameters from the extended Madrid-2019 force…
Carbon dioxide (CO$_2$) sequestration in saline aquifers has been introduced as one of the most practical, long-term, and safe solutions to tackle a growing threat originating from the emission of CO$_2$. Successfully executing and planning…
Simulating and predicting dynamics of quantum many-body systems is extremely challenging, even for state-of-the-art computational methods, due to the spread of entanglement across the system. However, in the long-wavelength limit, quantum…
Accurate prediction of the water properties from a low-cost ab-initio method still a foremost problem for chemists and physicist. Though density functional approaches starting from semilocal to hybrid functionals are tested, those are not…
Previous studies that have considered the ocean circulation on Enceladus have generally assumed the salinity to be Earth-like. However, according to observations and geochemical constraints, the salinity of Enceladus' ocean is likely to be…
The oceanic mantle lithosphere has considerable potential to store chemically bound water, thereby being an important factor for the deep water cycle. However, the actual extent of hydrous alteration in such mantle rocks is debated.…
Water is necessary both for the evolution of life and its continuance. It possesses particular properties that cannot be found in other materials and that are required for life-giving processes. These properties are brought about by the…
A new empirical potential for efficient, large scale molecular dynamics simulation of water is presented. The HIPPO (Hydrogen-like Intermolecular Polarizable POtential) force field is based upon the model electron density of a hydrogen-like…
Demixing properties of planetary major constituents influence the interior structure and evolution of planets. Comparing experimental and computational data on the miscibility of hydrogen and water to adiabatic profiles suggests phase…
Differential buoyancy surface sources in the ocean may induce a density-driven flow that joins faster flow components to create a multi-scale, 3D flow. Potential temperature and salinity are active tracers that determine the ocean's…
Saltation threshold, the minimum wind speed for sediment transport, is a fundamental parameter in aeolian processes. The presence of liquid, such as water on Earth or methane on Titan, may affect the threshold values to a great extent.…
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…
Poroelasticity can be classified with geophysics and describes the interaction between solids deformation and the pore pressure in a porous medium. The investigation of this effect is anywhere interesting where a porous medium and a fluid…
Sea ice is a mushy layer, a porous material whose properties depend on the relative proportions of solid and liquid. The growth of sea ice is governed by heat transfer through the ice together with appropriate boundary conditions at the…
Silica, water and hydrogen are known to be the major components of celestial bodies, and have significant influence on the formation and evolution of giant planets, such as Uranus and Neptune. Thus, it is of fundamental importance to…
Quantum-mechanical van der Waals dispersion interactions play an essential role for both intra-protein and protein-water interactions -- the two main driving forces for the structure and dynamics of proteins in aqueous solution. Typically,…
Ocean acidification is a threat to deep-sea corals and could lead to dramatic and rapid loss of the reef framework habitat they build. Weakening of structurally critical parts of the coral reef framework can lead to physical habitat…
Water is of the utmost importance for life and technology. However, a genuinely predictive ab initio model of water has eluded scientists. We demonstrate that a fully ab initio approach, relying on the strongly constrained and appropriately…
Lipid membranes are abundant in living organisms, where they constitute a surrounding shell for cells and their organelles. There are many circumstances in which the deformations of lipid membranes are involved in living cells: fusion and…