相关论文: Quantifying Salt Precipitation During CO2 Injectio…
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…
Superconducting performance is tunable not only via chemical modification or defect engineering, but also through external parameters such as pressure, though this method remains less readily accessible. In this work, we study how…
In this paper we present a modeling approach to bridge the atomistic with macroscopic scales in crystalline materials. The methodology combines identification and modeling of the controlling unit processes at microscopic level with the…
[Abridged] Observations of protoplanetary disks suggest that they are depleted in gas-phase CO. It has been posed that gas-phase CO is chemically consumed and converted into less volatile species through gas-grain processes. Observations of…
Chemical vapor deposition (CVD) of two-dimensional (2D) tungsten dichalcogenide crystals requires steady flow of tungsten source in the vapor phase. This often requires high temperature and low pressure due to the high sublimation point of…
Studying the freezing of saltwater on a molecular level is of fundamental importance for improving freeze desalination techniques. Here, we investigate the freezing process of NaCl solutions using a combination of x-ray diffraction and…
Thermodiffusion in aqueous electrolyte solutions exhibits complex dependencies on temperature, concentration, and salt composition, yet its microscopic origins remain incompletely understood. Here, we employ non-equilibrium molecular…
The growth kinetics is studied of free-growing helium crystals within the temperature range 0.5-0.83 K and supersaturations to 10 mbar. For the pressure supersaturations above 0.5 mbar, numerous drastic changes are observed in the growth…
The partial differential equations describing immiscible, but soluble, carbon dioxide (CO2) displacement of brine are developed including local mass-transfer effects. Scaling relationships for characteristic time among laboratory and…
We investigated isolated sodium/chloride aqueous droplets at the microscopic level, which comprise from about 5k to 1M water molecules and whose salt concentrations are 0.2$m$ (brackish water) and 0.6$m$ (sea water), by means of molecular…
We study numerically the crystallization process in a supersaturated suspension of repulsive colloidal particles driven by simple shear flow. The effect of the shear flow on crystallization is two-fold: while it suppresses the initial…
Geological storage of CO$_2$ in deep saline aquifers is a promising measure to mitigate global warming by reducing the concentration of this greenhouse gas in the atmosphere. When CO$_2$ is injected in the geological formation, it dissolves…
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…
We examine phase separation in aqueous mixtures due to preferential solvation with a low-density solute (hydrophilic ions or hydrophobic particles). For hydrophilic ions, preferential solvation can stabilize water domains enriched with…
In electrochemical systems, an understanding of the underlying transport processes is required to aid in their better design. This includes knowledge of possible near-electrode convective mixing that can enhance measured currents. Here, for…
Ab initio molecular dynamic method within the framework of density functional theory is applied to analyze the structural and electronic properties of crystalline molecular hydrogen at temperature 100\,K. Pressure, pair correlation function…
Liquid salty micro-channels (brine) between growing ice platelets in sea ice are an important habitat for $CO_2$ - binding microalgaea with great impact on polar ecosystems. The structure formation of ice platelets is microscopically…
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…
When liquids are cooled sufficiently rapidly below their melting temperature, they may bypass crystalization and, instead, enter a long-lived metastable supercooled state that has long been the focus of intense research. Although they…
An analysis of water clustering is used to study the quasi-2D percolation transition of water adsorbed at planar hydrophilic surfaces. Above the critical temperature of the layering transition (quasi-2D liquid-vapor phase transition of…