Related papers: In Silico Seawater
It is likely that unambiguous habitable zone terrestrial planets of unknown water content will soon be discovered. Water content helps determine surface land fraction, which influences planetary weathering behavior. This is important…
The mechanisms of cold- and pressure-denaturation of proteins are matter of debate and are commonly understood as due to water-mediated interactions. Here we study several cases of proteins, with or without a unique native state, with or…
Clay minerals are ubiquitous in nature, and the manner in which they interact with their surroundings has important industrial and environmental implications. Consequently, a molecular-level understanding of the adsorption of molecules on…
Clarifying the factors that control the contact angle of a liquid on a solid substrate is a long-standing scientific problem pertinent across physics, chemistry and materials science. Progress has been hampered by the lack of a…
Solvation of ions is ubiquitous on our planet. Solvated ions have a profound effect on the behavior of ionic solutions, which is crucial in nature and technology. Experimentally, ions have been classified into "structure makers" or…
[ This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in The Journal of Chemical Physics, 157, 024504 (2022) and may be found at:…
Molecular dynamics in pure water and aqueous salt solutions remain incompletely understood, partly due to the apparent contradictions between results from different spectroscopic techniques. In this work, we demonstrate, by detailed…
A comprehensive microscopic understanding of ambient liquid water is a major challenge for $ab$ $initio$ simulations as it simultaneously requires an accurate quantum mechanical description of the underlying potential energy surface (PES)…
The study of dispersion of solid wastes through a porous media is important in order to estimate the ecological impact that, in particular, a radioactive solid waste could produce when it spreads in the soil. There are some models available…
We report the temperature, pressure and composition dependence of some basic properties of model liquid water-methanol mixtures. For this purpose the isobaric-isothermal molecular dynamics computer simulations are employed. Our principal…
The distribution, recycling and storage of carbon in the Earth are of fundamental importance to understand the global carbon cycle between the deep Earth and near surface reservoirs. Degassing of CO2 at mid-ocean ridges may give information…
Most water in the universe may be superionic, and its thermodynamic and transport properties are crucial for planetary science but difficult to probe experimentally or theoretically. We use machine learning and free energy methods to…
The dielectric properties of molecules or nanostructures are usually modified in a complex manner, when assembled into a condensed phase. We propose a first-principles method to compute polarizabilities of sub-entities of solids and…
One of the key choices for numerical models of geophysical fluids is how parametrisations of physical processes interact with the numerical methods that handle the resolved flow, known in the atmospheric community as the dynamical core. As…
Describing the interactions of water molecules is one of the most common, yet critical, tasks in molecular dynamics simulations. Because of its unique properties, hundreds of attempts have been made to construct an ideal interaction…
A mass-radius relationship is proposed for solid planets and solid cores ranging from 1 to 100 Earth-mass planets. It relies on the assumption that solid spheres are composed of iron and silicates, around which a variable amount of water is…
With suitably designed Monte Carlo simulations we have investigated the properties of mobile, impenetrable, yet deformable particles that are immersed into a porous matrix, the latter one realized via a frozen configuration of spherical…
Phase transitions in polar binary mixtures can be drastically altered even by a small amount of salt. This is because the preferential solvation strongly depends on the ambient composition. Together with a summary of our research in this…
Explicit molecular dynamics simulations were applied to a pair of amorphous silica nanoparticles of diameter 3.2 nm immersed in a background electrolyte. Mean forces acting between the pair of silica nanoparticles were extracted at four…
Water autoionization plays a critical role in determining pH and properties of various chemical and biological processes occurring in the water mediated environment. The strikingly unsymmetrical potential energy surface of the dissociation…