相关论文: Crystal nucleation of hard spheres using molecular…
Nucleation is an activated process in which the system has to overcome a free energy barrier in order for a first-order phase transition between the metastable and the stable phases to take place. In the liquid-to-solid transition the…
The dynamics of homogeneous nucleation and growth of crystalline nickel from the super-cooled melt is examined during rapid quenching using molecular dynamics and a modified embedded atom method potential. The character of the critical…
In this study, we present an experimental work on bubble nucleation and growth using a model system comprised of viscoelastic polyvinyl butyral confined in a Hele-Shaw cell geometry that is decompressed at elevated temperatures. The…
Nucleation in small volumes of water has garnered renewed interest due to the relevance of pore condensation and freezing under conditions of low partial pressures of water, such as in the upper troposphere. Molecular simulations can in…
Simulations are widely used to study nucleation in first order phase transitions due to the fact that they have access to the relevant length and time scales. However, simulations face the problem that nucleation is an activated process.…
Freezing in the vicinity of water-vapor interfaces is of considerable interest to a wide range of disciplines, most notably the atmospheric sciences. In this work, we use molecular dynamics and two advanced sampling techniques, forward flux…
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…
Standard X-ray crystallography methods use free-atom models to calculate mean unit cell charge densities. Real molecules, however, have shared charge that is not captured accurately using free-atom models. To address this limitation, a…
We revisit classical nucleation theory (CNT) for the homogeneous bubble nucleation rate and improve the classical formula using a new prefactor in the nucleation rate. Most of the previous theoretical studies have used the constant…
(Abridged) We present a series of decaying turbulence simulations that represent a cluster-forming clump within a molecular cloud, investigating the role of magnetic fields on the formation of potential star-forming cores. We present an…
Crucial to gaining control over crystallisation in multicomponent materials or accurately modelling rheological behaviour of magma flows is to understand the mechanisms by which crystal nuclei form. The microscopic nature of such nuclei,…
Efforts to estimate the magma decompression rate from the vesicular texture of volcanic products have progressed through the development of theoretical models and laboratory experiments. The theoretical model is based on nucleation theory,…
Molecular dynamics simulations are carried out to investigate the diffusion behavior of penetrable-sphere model fluids characterized by a finite energy barrier $\epsilon$. The self-diffusion coefficient is evaluated from the time-dependent…
We explore the use of the nested sampling technique to sample the configuration space of non-spherical hard particles. We employ the technique on the hard dumbbell system consisting of two hard spheres connected by a rigid bond, and…
The prevalence of heterogeneous nucleation in nature was explained qualitatively by the classical theory for heterogeneous nucleation established over more than 60 years ago, but the quantitative validity and the key conclusions of the…
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…
The synthesis of hyper-heavy elements is investigated under conditions simulating neutron star environment. The Constrained Molecular Dynamics (CoMD) approach is used to simulate low energy collisions of extremely n-rich nuclei. A new type…
The aim of this work is the development of scientifically based ways of influencing the process of nucleation of crystallization centres to control the cast structure and the properties of blanks at the casting stage. The possibility of…
Ice nucleation is greatly important in areas as diverse as climate change, cryobiology, geology or food industry. Predicting the ability of a substrate to induce the nucleation of ice from supercooled water is a difficult problem. Here, we…
A phase transformation in a metastable phase can be affected when it is subjected to a high intensity ultrasound wave. In this study we determined the effect of oscillation in pressure and temperature on a phase transformation using the…