Related papers: In Silico Seawater
Currently, the study of systems confined within various materials, such as graphene and graphene oxide, for diverse applications such as water desalination, metal separation from water, battery cells, and high-efficiency capacitors, is very…
Turbulent water motions are important for the exchange of momentum, heat, nutrients, and suspended matter including sediments in the deep-sea that is generally stably stratified in density. To maintain ocean-density stratification, an…
The static and dynamical properties of heavy water have been studied at ambient conditions with extensive Car-Parrinello molecular-dynamics simulations in the canonical ensemble, with temperatures ranging between 325 K and 400 K.…
Water is essential for almost every aspect of life on our planet and, unsurprisingly, its properties have been studied in great detail. However, disproportionately little remains known about the electrical properties of interfacial and…
We develop a thermodynamic description of particles held at a fixed surface potential. This system is of particular interest in view of the continuing controversy over the possibility of a fluid-fluid phase separation in aqueous colloidal…
The increasing prevalence of marine pollution during the past few decades motivated recent research to help ease the situation. Typical water quality assessment requires continuous monitoring of water and sediments at remote locations with…
Water plays a major role in bio-systems, greatly contributing to determine their structure, stability and even function. It is well know, for instance, that proteins require a minimum amount of water to be functionally active. Since the…
Molecular dynamics results on water confined in a silica pore in the low hydration regime are presented. Strong layering effects are found due to the hydrophilic character of the substrate. The local properties of water are studied as…
The zero point kinetic energy of protons in water is large on the scale of chemical interaction energies(29 Kj/mol in bulk room temperature water). Its value depends upon the structure of the hydrogen bond network, and can change as the…
Due to computational constraints, climate simulations cannot resolve a range of small-scale physical processes, which have a significant impact on the large-scale evolution of the climate system. Parameterization is an approach to capture…
Although aqueous electrolytes are among the most important solutions, the molecular simulation of their intertwined properties of chemical potentials, solubility and activity coefficients has remained a challenging problem, and has…
Tidal flow of seawater across the Earth's magnetic field induces electric currents and magnetic fields within the ocean and solid Earth. The amplitude and phase of the induced fields depends on electrical properties of both the seawater and…
We explore the effects of composition and temperature on the apparent molar volumes of species of water-methanol mixtures. Isothermal-isobaric molecular dynamics simulations are used with this purpose. Several combinations of models for…
In order to study the heating process of water by the microwaves of 2.5-20GHz frequencies, we have performed molecular dynamics simulations by adopting a non-polarized water model that have fixed point charges on rigid-body molecules. All…
Sea ice is highly complex due to the inhomogeneity of the physical properties (e.g. temperature and salinity) as well as the permeability and mixture of water and a matrix of sea ice and/or sea ice crystals. Such complexity has proven…
Water retention is one of the key soil characteristics. Available models of soil water retention relate to the curve-fitting type. The objective of this work is to suggest a physical model of water retention (drying branch) for soils with a…
The United Arab Emirates (UAE) relies heavily on seawater desalination to meet over 90% of its drinking water needs. Desalination processes are highly energy intensive and account for approximately 15% of the UAE's electricity consumption,…
Water adopts many different crystal structures in its solid form. These provide insight into potential structures of water even in its liquid phase, and they can be used to calibrate pair potentials used for simulation of water. In crowded…
The underlying mechanisms and physics of catalytic Janus microswimmers is highly complex, requiring details of the associated phoretic fields and the physiochemical properties of catalyst, particle, boundaries, and the fuel used. Therefore,…
Emergent phenomena share the fascinating property of not being obvious consequences of the design of the system in which they appear. This characteristic is no less relevant when attempting to simulate such phenomena, given that the outcome…