相关论文: Crystal Nucleation in Liquids: Open Questions and …
Understanding, predicting and eventually improving the resistance to fracture of silicate materials is of primary importance to design new glasses that would be tougher, while retaining their transparency. However, the atomic mechanism of…
In the inner crust of a neutron star, due to the high density and pressure, nuclei which are still present, are immersed in a neutron superfluid. One then expects that the dynamical properties of nuclei are significantly affected. In order…
Liquid crystals are the prototype of the so-called soft condensed matter. In simple terms they are "structured liquids" that historically have received a lot of interest because they help to generate new concepts and knowledge in Physics,…
The process of coalescence of two identical liquid drops is simulated numerically in the framework of two essentially different mathematical models, and the results are compared with experimental data on the very early stages of the…
This thesis can be divided into two independent parts. In the first part of this thesis, we focus on studying the kinetic pathways of nucleation in colloidal systems. In Chapter 2, we briefly introduce the relevant theory of nucleation,…
Glass-to-glass and liquid-to-liquid phase transitions are observed in bulk and confined water, with or without applied pressure. They result from the competition of two liquid phases separated by an enthalpy difference depending on…
Water is one of the most abundant substances on Earth, and ice, i.e., solid water, has more than 18 known phases. Normally ice in nature exists only as Ice Ih, Ice Ic, or a stacking disordered mixture of both. Although many theoretical…
We study the nucleation of crystalline cluster phases in the generalized exponential model with exponent n=4. Due to the finite value of this pair potential for zero separation, at high densities the system forms cluster crystals with…
Computer simulation plays a central role in modern day materials science. The utility of a given computational approach depends largely on the balance it provides between accuracy and computational cost. Molecular crystals are a class of…
Dating from experiments more than 20 years ago, it has been realized that the crystallization of hard colloidal particles in the vicinity of dynamical arrest has several anomalies, that render the conventional nucleation and growth model…
Despite its relevance in biology and engineering, the molecular mechanism driving cavitation in water remains unknown. Using computer simulations, we investigate the structure and dynamics of vapor bubbles emerging from metastable water at…
We study conditions under which carbon clusters of different sizes form and stabilize. {We describe an approach to equilibrium by simulating tenuous carbon gas dynamics to long times.} First, we use reactive molecular dynamics simulations…
Nucleation in systems with a metastable liquid-gas critical point is the prototypical example of a two-step nucleation process, in which the appearance of the critical nucleus is preceded by the formation of a liquid-like density…
Classical nucleation theory (CNT), linking rare nucleation events to the free energy landscape of a growing nucleus, is central to understanding phase-change kinetics in passive fluids. Nucleation in non-equilibrium systems is much harder…
Numerical simulation of quantum systems is crucial to further our understanding of natural phenomena. Many systems of key interest and importance, in areas such as superconducting materials and quantum chemistry, are thought to be described…
The filtration of fluid in 2D porous medium is simulated by the molecular dynamics technique. The high concentration of fluid is created at the initial point in time and the number of fluid particles is investigated in all porous. The…
The chemical dynamics scene is the most important application of computer simulation. We show that electrons jump between potential holes of different depths (new molecular orbits, hybrid atomic orbits with different energies) under the…
Nucleation, the birth of a stable cluster from disorder, is inherently stochastic. Yet up to date, there are no quantitative studies on NaCl nucleation that accounts for its stochastic nature. Here, we report the first stochastic treatment…
We combine machine learning (ML) with Monte Carlo (MC) simulations to study the crystal nucleation process. Using ML, we evaluate the canonical partition function of the system over the range of densities and temperatures spanned during…
The thermodynamic properties of nuclei are studied in a mean field model using a Skryme interaction. Properties of two component systems are investigated over the complete range of proton fraction from a system of pure neutrons to a system…