相关论文: Ice Formation on Kaolinite: Insights from Molecula…
Molecular dynamics simulations are performed to study spatially heterogeneous dynamics in a model of viscous silica above and below the critical temperature of the mode coupling theory, $T_{MCT}$. Specifically, we follow the evolution of…
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 the use of glasses for thousands of years, the nature of the glass transition is still mysterious. On approaching the glass transition, the growth of dynamic heterogeneity has long been thought to play a key role in explaining the…
Heterogeneous ice nucleation is one of the most common and important process in the physical environment. AgI has been proved to be an effective ice nucleating agent in the process of ice nucleation. However, the microscopic mechanism of…
Gas hydrates are of great relevance to both the oil industry and the environment. Understanding how these solid structures nucleate from aqueous solutions is essential to controlling their formation. Experimental studies have often…
The formation and entrapment of gas bubbles during solidification significantly influence the microstructure and mechanical properties of materials, from metallic alloys to ice. While gas segregation at the solidification front is…
Structural and thermodynamic properties of high-density amorphous (HDA) ice have been studied by path-integral molecular dynamics simulations in the isothermal-isobaric ensemble. Interatomic interactions were modeled by using the effective…
Using statistical field theory supplemented with molecular dynamics simulations, we consider premelting on the surface of ice as a generic consequence of broken hydrogen bonds at the boundary between the condensed and gaseous phases. A…
In this paper we have investigated, through computer simulations, dislocation nucleation and dislocation dynamics in a heterostructure system with the lattice-mismatch interface, i.e. a system with internal strain. In particular, we have…
Water ice is abundant both astrophysically, for example in molecular clouds, and in planetary systems. The Kuiper belt objects, many satellites of the outer solar system, the nuclei of comets and some planetary rings are all known to be…
Quantum crystals abound in the whole range of solid-state species. Below a certain threshold temperature the physical behavior of rare gases (4He and Ne), molecular solids (H2 and CH4), and some ionic (LiH), covalent (graphite), and…
This monograph reviews our current understanding of the physical dynamics of ice crystal growth, focusing on the spontaneous formation of complex structures from water vapor (called snow crystals) as a function of temperature,…
Freezing is a fundamental physical phenomenon that has been studied over many decades; yet the role played by surfaces in determining nucleation has remained elusive. Here we report direct computational evidence of surface induced…
CaSO4 minerals (i.e. gypsum, anhydrite and bassanite) are widespread in natural and industrial environments. During the last several years, a number of studies have revealed that nucleation in the CaSO4-H2O system is non-classical, where…
Using molecular dynamics simulations and methods of importance sampling, we study the thermodynamics and dynamics of sodium chloride in the aqueous premelting layer formed spontaneously at the interface between ice and its vapor. We uncover…
The salinity of water and the slope of ice significantly influence the melt rate and surface morphology of ice, both highly relevant in the context of glacier and iceberg melting in oceanic environments. In this study, we conducted…
Electrogenerated gas nanobubbles strongly influence the performance of electrochemical energy-conversion systems, yet their nucleation and early evolution remain poorly understood due to limitations of existing experimental and…
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…
Fluid-induced alteration of rocks and mineral-based materials often starts at confined mineral interfaces where nm-thick water films can persist even at high overburden pressures and at low vapor pressures. These films enable transport of…
Two different preparation methods (liquid-quenching and evaporation) of chalcogenide glasses have been investigated by molecular dynamics simulations. Our particular aim was to determine how the structural changes occur due to the different…