Related papers: In Silico Seawater
Water adsorption on silicate surfaces is a critical yet poorly understood process relevant to, e.g., mineral weathering and cement hydration. This study investigates the structure of water overlayers on a model calcium silicate, the…
In this study some properties of the methanol-water mixture such as diffusivity, density, viscosity, and hydrogen bonding were calculated at different temperatures and atmospheric pressure using molecular dynamics simulations (MDS). The…
Water plays a fundamental role in protein stability. However, the effect of the properties of water on the behaviour of proteins is only partially understood. Several theories have been proposed to give insight into the mechanisms of cold…
This short review is devoted to the simple process of drying a multi-component droplet consisting of a complex fluid containing a salt. These processes provide a fascinating subject for study. The explanation of the rich variety of patterns…
Water inherently contains trace amounts of various salts, yet the microscopic processes by which salts influence some of its physical properties remain elusive. Notably, the mechanisms that reduce the dielectric constant of water upon salt…
Water is the most common substance on Earth.The discovery of heavy water and its further study have shown that the change of hydrogen for deuterium leads to the significant differences in their properties.The triple point temperature of…
Combining the principal component analysis (PCA) of X-ray spectrum with MD simulations, we experimentally reveal the existence of three basic components in water. These components exhibit distinct structures, densities, and temperature…
Fundamental inorganic chemistry shows that increasing concentrations of atmospheric CO2 will have no harmful effect on organisms that live in the natural waters of the Earths, and may well benefit them. Alkalinity and dissolved CO2 give…
Existence of strongly bound water molecules on silicate surfaces, above the desorption temperature of water ice, has been first predicted by computational studies and recently demonstrated by laboratory experiments. Such trapped water may…
Modelling micro- and meso-scopic scale thermodynamic and transport properties of soft condensed matter hinges upon its representation. This is especially relevant for polar solvents such as water, since these require effective…
Three dimensional implementations of liquid state theories offer an efficient alternative to computer simulations for the atomic-level description of aqueous solutions in complex environments. In this context, we present a (classical)…
We present molecular dynamics simulations of the SPC/E model of water to probe the dynamic properties at temperatures from 350 K down to 190 K and pressures from 2.5GPa (25kbar) down to -300MPa (-3kbar). We compare our results with those…
Water is essential for the activity of proteins. However, the effect of the properties of water on the behavior of proteins is only partially understood. Recently, several experiments have investigated the relation between the dynamics of…
Aqueous solid-liquid interfaces (SLI) are ubiquitous in nature and technology, often hosting molecular-level processes with macroscopic consequences. Molecular dynamics (MD) simulations offer a tool of choice to investigate interfacial…
The use of computer simulations to study the properties of aqueous systems is, today more than ever, an active area of research. In this context, during the last decade there has been a tremendous growth in the use of data-driven approaches…
Rocky planet atmospheres form and evolve through interactions between the planet's surface and interior. If a growing rocky planet acquires enough mass prior to the dissipation of the nebular gas disk, it can gravitationally capture a…
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…
The distinctive characteristics of water, evident in its thermodynamic anomalies, have implications across disciplines from biology to geophysics. Considered a valid hypothesis to rationalize its unique properties, a liquid-liquid phase…
We consider the use of Deep Learning methods for modeling complex phenomena like those occurring in natural physical processes. With the large amount of data gathered on these phenomena the data intensive paradigm could begin to challenge…
Isothermal-isobaric molecular dynamics simulations are used to examine the microscopic structure and some properties of water-methanol liquid mixture. The TIP4P/2005 and SPC/E water models are combined with the united atom TraPPE and the…