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How condensed-matter simulations depend on the number of molecules being simulated ($N$) is sometimes itself a valuable piece of information. Liquid crystals provide a case in point. Light scattering and $2d$-IR experiments on…
As one of the most robust global optimization methods, simulated annealing has received considerable attention, with many variations that attempt to improve the cooling schedule. This paper introduces a variant of simulated annealing that…
Classical nucleation theory (CNT) is the most widely used framework to describe the early stage of first-order phase transitions. Unfortunately the different points of view adopted to derive it yield different kinetic equations for the…
The conventional theory of homogeneous and heterogeneous nucleation in a supersaturated vapor is tested by Monte Carlo simulations of the lattice gas (Ising) model with nearest-neighbor attractive interactions on the simple cubic lattice.…
Lennard-Jones clusters, while an easy system, have a significant number of non equivalent configurations that increases rapidly with the number of atoms in the cluster. Here, we aim at determining the cluster partition function; we use the…
The foundation for any discussion of first-order phse transitions is Classical Nucleation Theory(CNT). CNT, developed in the first half of the twentieth century, is based on a number of heuristically plausible assumtptions and the majority…
Non-aligning self-propelled particles with purely repulsive excluded volume interactions undergo athermal motility-induced phase separation into a dilute gas and a dense cluster phase. Here, we use enhanced sampling computational methods…
Sintering, as a thermal process at elevated temperature below the melting point, is widely used to bond contacting particles into engineering products such as ceramics, metals, polymers, and cemented carbides. Modelling and simulation as…
A particular quantum phase transition (QPT) is studied at excited energies of light nuclei within the Semimicroscopic Algebraic Cluster Model (SACM), using a combination of catastrophe theory and a direct minimization of the potential. A…
The equilibrium properties of classical LJ_38 versus quantum Ne_38 Lennard-Jones clusters are investigated. The quantum simulations use both the Path-Integral Monte-Carlo (PIMC) and the recently developed Variational-Gaussian-Wavepacket…
Over the last number of years several simulation methods have been introduced to study rare events such as nucleation. In this paper we examine the crystal nucleation rate of hard spheres using three such numerical techniques: molecular…
The formation, growth, structure and cluster size distribution (CSD) properties in a two-dimensional system of particles interacting with Lennard-Jones (LJ) potential under controlled cooling condition have been studied using Monte-Carlo…
An interesting problem in statistical physics is the condensation of classical particles in droplets or clusters when the pair-interaction is given by a stable Lennard-Jones-type potential. We study two aspects of this problem. We start by…
Ice nucleation plays a significant role in a large number of natural and technological processes, but it is challenging to investigate experimentally because of the small time (ns) and short length scales (nm) involved. On the other hand,…
Simulations using the Forward Flux Sampling method have shown a nonmonotonic de- pendence of the homogeneous nucleation rate on the shear rate for a sheared two dimensional Ising model [R. J. Allen et al, arXiv cond-mat/0805.3029]. For…
Having discovered a dimension mistake in two key formulas of the Classical Nucleation Theory (CNT) but wishing to remain in the style of this theory, we propose to approach nucleation on the basis of the Zeldovich unsteady rate formula,…
Modeling of dynamic processes in nuclear reactors is carried out, mainly, on the basis of the multigroup diffusion approximation for the neutron flux. The basic model includes a multidimensional set of coupled parabolic equations and…
The nucleation of crystals in liquids is one of nature's most ubiquitous phenomena, playing an important role in areas such as climate change and the production of drugs. As the early stages of nucleation involve exceedingly small time and…
Classical nucleation theory has been recently reformulated based on fluctuating hydrodynamics [J.F. Lutsko and M.A. Dur\'{a}n-Olivencia, J. Chem. Phys. 138, 244908 (2013)]. The present work extends this effort to the case of nucleation in…
Two-step crystallization via a metastable intermediate phase is often regarded as a non-classical process that lies beyond the framework of classical nucleation theory (CNT). In this work, we investigate two-step crystallization in…