相关论文: The Seven Deadly Sins: when computing crystal nucl…

Accurate molecular crystal structure prediction is a fundamental goal in academic and industrial condensed matter research and polymorphism is arguably the biggest obstacle on the way. We tackle this challenge in the difficult case of the…

Fragmentation of nuclear system by tunneling is discussed in a molecular dynamics simulation coupled with imaginary time method. In this way we obtain informations on the fragmenting systems at low densities and temperatures. These…

Crystallization and vitrification of tetrahedral liquids are important both from a fundamental and a technological point of view. Here, we study via extensive umbrella sampling Monte Carlo computer simulations the nucleation barriers for a…

Phase transitions ruled by nucleation and growth can occur by nonrandom arrangement of nuclei. This is verified, for instance, in thin film growth at solid surfaces by vapor condensation or by electrodeposition where, around each nucleus, a…

The Classical Nucleation Theory (CNT) has played a key role in crystal nucleation studies since the 19th century and has significantly advanced the understanding of nucleation. However, certain key assumptions of CNT, such as a compact and…

A new model to calculate the rate of nucleation is formulated. This model is based on the classical nucleation theory but considers also vapor depletion around the formed embryo. The key characteristic which arises in frames of this theory…

The detection of change points is a pivotal task in statistical analysis. In the quantum realm, it is a new primitive where one aims at identifying the point where a source that supposedly prepares a sequence of particles in identical…

Nuclear $\beta$ decay is a key element of the astrophysical rapid neutron capture process ($r$-process). In this paper, we present state-of-the-art global $\beta$-decay calculations based on the quantified relativistic nuclear energy…

Corrections to a mean number of droplets appeared in the process of nucleation have been analyzed. The two stage model with a fixed boundary can not lead to a write result. The multi stage generalization of this model also can not give…

Despite the simplicity of the water molecule, the kinetics of ice nucleation under natural conditions can be complex. We investigated spontaneously grown ice nuclei using all-atom molecular dynamics simulations and found significant…

We focus our attention on Monte Carlo simulations of crystallization, which is one of the most important processes occurring in nature and technology of materials. Special attention is paid to the crystallization shrinkage and its…

We carry out molecular dynamics (MD) and Monte Carlo (MC) simulations to characterize nucleation in liquid clusters of 600 Lennard-Jones particles over a broad range of temperatures. We use the formalism of mean first-passage times to…

We present the statistical method as a direct extension of the mean first-passage time concept to the analysis of molecular dynamics simulation data of a phase transformation. According to the method, the mean first-passage time…

Nucleation is generally viewed as a structural fluctuation that passes a critical size to eventually become a stable emerging new phase. However, this concept leaves out many details, such as changes in cluster composition and competing…

The interplay between densification and positional ordering during the process of crystal nucleation is a greatly investigated topic. Even for the simplest colloidal model -- hard spheres -- there has been much debate regarding the…

This review concentrates on the two principle methods used to evolve nuclear abundances within astrophysical simulations, evolution via rate equations and via equilibria. Because in general the rate equations in nucleosynthetic applications…

Nuclear reaction rates are one of the most important ingredients in describing how stars evolve. The study of the nuclear reactions involved in different astrophysical sites is thus mandatory to address most questions in nuclear…

The propagation of uncertainties in reaction cross sections and rates of neutron-, proton-, and $\alpha$-induced reactions into the final isotopic abundances obtained in nucleosynthesis models is an important issue in studies of…

The shelling of crystals is concerned with counting the number of atoms on spherical shells of a given radius and a fixed centre. Its straight-forward generalization to quasicrystals, the so-called central shelling, leads to non-universal…

The fact that we can build models from data, and therefore refine our models with more data from experiments, is usually given for granted in scientific inquiry. However, how much information can we extract, and how precise can we expect…