Related papers: Systematic Improvement of Classical Nucleation The…
We present in this letter a model of glass formation using energy barriers and a crystal nucleation process. We then analyze the corresponding dynamical equation in the vicinity of the stationary solutions. The occurence of a pure amorphous…
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…
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…
Different computational techniques in combination with molecular dynamics computer simulation are used to to determine the wall-liquid and the wall-crystal interfacial free energies of a modified Lennard-Jones (LJ) system in contact with a…
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…
Flat walls facilitate the condensation of a supersaturated vapor: Classical theory of heterogeneous nucleation predicts that the free energy barrier $\Delta F_{\rm het}^*$ which needs to be overcome for the formation of sphere-cap shaped…
We investigate the nucleation dynamics of the three-dimensional random field Ising model (RFIM) under an external field. We use umbrella sampling to compute the free-energy cost of a critical nucleus, and use forward flux sampling for the…
The theory of second gradient fluids (which are able to exert shear stresses also in equilibrium conditions) allows us: (i) to describe both the thermodynamical and the mechanical behavior of systems in which an interface is present; (ii)…
We develop a methodology for the calculation of surface free energies based on the probability distribution of a wandering interface. Using a simple extension of the NpT sampling, we allow the interface area to randomly probe the available…
Macroscopic models of nucleation provide powerful tools for understanding activated phase transition processes. These models do not provide atomistic insights and can thus sometime lack material-specific descriptions. Here we provide a…
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…
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…
This work presents an efficient numerical method to evaluate the free energy density and associated thermodynamic quantities of (quasi) one-dimensional classical systems, by combining the transfer operator approach with a numerical…
Emergent properties such as nuclear saturation and deformation, and the effects on shell structure due to the proximity of the scattering continuum and particle decay channels are fascinating phenomena in atomic nuclei. In recent years, ab…
Combining three numerical methods (forward flux sampling, seeding of droplets, and finite size droplets), we probe the crystallization of hard spheres over the full range from close to coexistence to the spinodal regime. We show that all…
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…
The thermal and phase properties of a multifragmentation model which uses clusters as degrees of freedom, are explored as a function of isospin. A good qualitative agreement is found with the phase diagram of asymmetric nuclear matter as…
Molecular simulations have provided valuable insight into the microscopic mechanisms underlying homogeneous ice nucleation. While empirical models have been used extensively to study this phenomenon, simulations based on first-principles…
We review theoretical and simulational approaches to the description of equilibrium bulk crystal and interface properties as well as to the nonequilibrium processes of homogeneous and heterogeneous crystal nucleation for the simple model…
Kinetic barriers cause polymers to crystallize incompletely, into nanoscale lamellae interleaved with amorphous regions. As a result, crystalline polymers are full of crystal-melt interfaces, which dominate their physical properties. The…