Related papers: Bulk versus interface nucleation of CO$_2$ hydrate…
We investigate the nucleation of carbon dioxide (CO$_2$) hydrates from carbon dioxide aqueous solutions by means of molecular dynamics simulations using the TIP4P/Ice and the TraPPE models for water and CO$_2$ respectively. We work at 400…
An understanding of the CO$_2$ + H$_2$O hydration reaction is crucial for modeling the effects of ocean acidification, for enabling novel carbon storage solutions, and as a model process in the geosciences. While the mechanism of this…
By comparing the grain sizes under different nucleation conditions, the different nucleation mechanisms were investigated. The primitive nuclei origin at some specific interface, and subsequently disperse into the bulk melt with melt flow.…
The structure of liquid water in the proximity of an interface can deviate significantly from that of bulk water, with surface-induced structural perturbations typically converging to bulk values at about ~1 nm from the interface. While…
The nucleation of gas hydrates is of great interest in flow assurance, global energy demand, and carbon capture and storage. A complex molecular understanding is critical to control hydrate nucleation and growth in the context of potential…
Carbon dioxide hydrates are ice-like nonstoichiometric inclusion solid compounds with importance to global climate change, and gas transportation and storage. The thermodynamic and kinetic mechanisms that control carbon dioxide nucleation…
Interfaces are a most common motif in complex systems. To understand how the presence of interfaces affect hydrophobic phenomena, we use molecular simulations and theory to study hydration of solutes at interfaces. The solutes range in size…
Hard-sphere model systems are well-suited in both experiment and simulations to investigate fundamental aspects of the crystallization of fluids. In experiments on colloidal models of hard-sphere fluids, the uid is unavoidably at contact…
In this study, using direct digital and infrared imaging techniques, the freezing of up to three simultaneous THF hydrate droplets was investigated for the first time. Nucleation was initiated at the aqueous solution-air interface. Two…
Atmospheric aerosol nucleation contributes to more than half of cloud condensation nuclei globally. The emissions, properties and concentrations of atmospheric aerosols or aerosol precursors could respond significantly to climate change.…
Gas hydrates are crystalline compounds formed when water molecules encapsulate guest gas molecules under high pressure and low temperatures. They have gained significant interest due to their potential as alternative energy resources and…
Understanding the molecular and electronic structure of electrolytes at interfaces requires an analysis of the interactions between the electrode surface, the ions, and the solvent environment on equal footing. Here, we tackle this…
During the processes of nucleation and growth of a precipitate cluster from a supersaturated solution, the diffusion flux between the cluster and the solution changes the solute concentration near the cluster-solution interface from its…
Experiments and computer simulations have established that liquid water's surfaces can deviate in important ways from familiar bulk behavior. Even in the simplest case of an air-water interface, distinctive layering, orientational biases,…
Despite its importance in atmospheric science, much remains unknown about the microscopic mechanism of heterogeneous ice nucleation. In this work, we perform hybrid Monte Carlo simulations of the heterogeneous nucleation of ice on a range…
Pressure reduction in liquids may result in vaporization and bubble formation. This thermodynamic process is termed cavitation. It is commonly observed in hydraulic machinery, ship propellers, and even in medical therapy within the human…
Biphasic interfaces are complex but fascinating regimes that display a number of properties distinct from those of the bulk. The CO$_2$-H$_2$O interface, in particular, has been the subject of a number of studies on account of its…
To comprehend the complexities of the ice-water interface, we perform a study that attempts to correlate the altered dynamics of water to its perturbed structure at, and due to, the interface. The deviation from bulk values of structural…
Molecular dynamics simulations of aqueous NaCl, KCl, NaI, and KI solutions are used to study the effects of salts on the properties of the liquid/vapor interface. The simulations use the models which include both charge transfer and…
Recent reports on the spontaneous formation of H2O2(aq) at the air-water interface and the solid-water interface have been sensational. The speculated mechanism at the air-water interface is based on instantaneous ultrahigh electric fields…