Related papers: Noble gases in high-pressure silicate liquids: A c…
The objective of this study is to use molecular dynamics simulation (MD) to evaluate the vesicularity and noble gas fractionation, and to shed light on bubble formation during MORB degassing. A previous simulation study (Guillot and Sator…
Although they are rare elements in the Earth's mantle, noble gases (NG) owe to their strongly varying masses contrasting physical behaviors making them important geochemical tracers. When partial melting occurs at depth, the partitioning of…
The high-pressure dynamics of a computer-modeled silica melt is studied in the framework of the mode-coupling theory of the glass transition (MCT) using static-structure input from molecular-dynamics (MD) computer simulation. The theory…
Metallic hydrogen dominates the deep interiors of giant planets, where trace elements interact with dense quantum matter under extreme pressure. We investigate the thermodynamic stability of noble-gas impurities (He, Ne, Ar, Kr, Xe) in…
The transport properties of an ionic model for liquid silica at high temperatures and pressure are investigated using molecular dynamics simulations. With increasing pressure, a clear change from "strong" to "fragile" behaviour (according…
The structural and dynamic properties of silica melts under high pressure are studied using molecular dynamics (MD) computer simulation. The interactions between the ions are modeled by a pairwise-additive potential, the so-called CHIK…
The rheological properties of suspensions containing high solid fractions are investigated. Attention is focused on viscosity of silicate and magmatic melt systems. A general empirical equation which describes the relative viscosity of…
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…
Studies of liquid jet impacts onto a deep liquid pool are of great significance for a multitude of engineering and environmental applications. During jet impact, the free surface of the pool deforms and a cavity is generated.…
The entropies of molecules in solution are routinely calculated using gas phase formulae. It is assumed that, because implicit solvation models are fitted to reproduce free energies, this is sufficient for modeling reactions in solution.…
We introduce a new quantity to probe the glass transition. This quantity is a linear generalized compressibility which depends solely on the positions of the particles. We have performed a molecular dynamics simulation on a glass forming…
Active galactic nuclei are clearly heating gas in `cooling flows'. The effectiveness and spatial distribution of the heating are controversial. We use three-dimensional simulations on adaptive grids to study the impact on a cooling flow of…
We report the effects of reducing surface asperity size at the nanometer scale on metallic surfaces by plasma-assisted surface modification processes using simulations and experiments. Molecular dynamics (MD) simulations were conducted by…
A core-softened model of a glass forming fluid is numerically studied in the limit of very low temperatures. The model shows two qualitatively different behaviors depending on the strength of the attraction between particles. For no or low…
Compressible flow varies from ideal-gas behavior at high pressures where molecular interactions become important. Density is described through a cubic equation of state while enthalpy and sound speed are functions of both temperature and…
We address questions posed by experiments which show that most small-chain alcohols reduce the miscibility transition temperature when added to giant plasma membrane vesicles, but increase that temperature when added to giant unilamellar…
Using molecular dynamics computer simulations we investigate how in silica the glass transition and the properties of the resulting glass depend on the cooling rate with which the sample is cooled. By coupling the system to a heat bath with…
The melting curve of pure silica (SiO$_2$) was determined using {\it ab initio} density functional theory together with the solid-liquid coexisting approach, thermodynamic integration and the Z method. The melting curves are consistent with…
An aqueous suspension of silica nanoparticles or nanofluid can alter the wettability of surfaces, specifically by making them hydrophilic and oil-repellent under water. Wettability alteration by nanofluids have important technological…
To understand the boiling crisis mechanism, one can take advantage of the slowing down of boiling at high pressures, in the close vicinity of the liquid-vapor critical point of the given fluid. To preserve conventional bubble geometry, such…