Related papers: Two-step Liquid Drop Model for Binary, Metal-rich …
A stochastic model of the chemical enrichment of metal-poor systems by core-collapse (Type II) supernovae is presented, allowing for large-scale mixing of the enriched material by turbulent motions and cloud collisions in the interstellar…
We consider the dynamics of electrons in combined strong laser and Coulomb fields. Under a timescale separation condition, we reduce this dynamics to a guiding-center framework. More precisely, we derive a hierarchy of models for the…
Isomerization, i.e. the rearrangement between distinct molecular configurations, is a fundamental process in chemistry. Here we demonstrate that two-dimensional Coulomb crystals can emulate molecular isomerization and be used to…
Molecular dynamics study on the granular bifurcation in a simple model is presented. The model consists of hard disks, which undergo inelastic collisions; the system is under the uniform external gravity and is driven by the heat bath. The…
Here we investigate a limiting case of the theory for aggregation and gelation in the electrical double layer (EDL) of ionic liquids (ILs). The limiting case investigated only accounts for ion pairs, ignoring the possibility of larger…
The aim of this paper is to give a short review on cluster dynamics modeling in the field of atoms and point defects clustering in materials. It is shown that this method, due to its low computer cost, can handle long term evolution that…
We present an operational method to determine the 'locally preferred structure'' of model liquids, a notion often put forward to explain supercooling of a liquid and glass formation. The method relies on finding the global minimum in the…
Compared to pure fluids, binary mixtures display a very diverse phase behavior, which depends sensitively on the parameters of the microscopic potential. Here we investigate the phase diagrams of simple model mixtures by use of a…
These lectures focus on bifurcation analysis as a tool for studying phase transitions that occur in models of liquid-crystalline systems. We show how this approach bridges the gap between the phenomenological Landau theory and the --- often…
Ionic liquids offer unique bulk and interfacial characteristics as battery electrolytes. Our continuum approach naturally describes the electrolyte on a macroscale. An integral formulation for the molecular repulsion,which can be…
We present a quantitative confocal-microscopy study of the transient and final microstructure of particle-stabilised emulsions formed via demixing in a binary liquid. To this end, we have developed an image-analysis method that relies on…
Over the last decade, an increasing body of evidence has emerged, supporting the existence of a metastable liquid-liquid critical point in supercooled water, whereby two distinct liquid phases of different densities coexist. Analysing long…
Classical Molecular Dynamics (MD) simulations are employed as a tool to investigate structural properties of ice crystals under several temperature and pressure conditions. All ice crystal phases are analyzed by means of a computational…
Understanding polymorph selection in atomic and molecular systems and its control through thermodynamic conditions and external factors (such as seed characteristics) is fundamental to the design of targeted materials and holds great…
While biological crystallization processes have been studied on the microscale extensively, models addressing the mesoscale aspects of such phenomena are rare. In this work, we investigate whether the phase-field theory developed in…
The phase-field method is used as a basis to develop a strictly mass conserving, yet simple, model for simulation of two-phase flow. The model is aimed to be applied for the study of structure evolution in metallic foams. In this regard,…
We have employed the highly accurate complex absorbing potential based ionization potential equation-of-motion coupled cluster singles and doubles (CAP-IP-EOM-CCSD) method to study the various intermolecular decay processes in ionized…
We develop a computational method for evaluating the damping of vibrational modes in mono-atomic metallic chains suspended between bulk crystals under external strain. The damping is due to the coupling between the chain and contact modes…
For a large class of fluids exhibiting ultrasoft bounded pair potentials, particles form crystals consisting of clusters located in the lattice sites, with a density-independent lattice constant. Here we present an investigation on the…
The crystal-melt interfaces of a binary hard-sphere fluid mixture in coexistence with a single-component hard-sphere crystal is investigated using molecular-dynamics simulation. In the system under study, the fluid phase consists of a…