Related papers: The seeding method: A test case for classical nucl…
Using a molecular dynamics computer simulation we determine the temperature dependence of the partial structure factors for a binary Lennard-Jones system. These structure factors are used as input data to solve numerically the wave-vector…
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…
We test classical nucleation theory (CNT) in the case of simulations of deeply supercooled, high density liquid silica, as modelled by the BKS potential. We find that at density $\rho=4.38$~g/cm$^3$, spontaneous nucleation of crystalline…
A full understanding of polycrystalline materials requires studying the process of nucleation, a thermally activated phase transition that typically occurs at atomistic scales. The numerical modeling of this process is problematic for…
Nucleation at large metastability is still largely an unsolved problem, although is a problem of tremendous current interest, with wide practical value. It is well-accepted that the classical nucleation theory (CNT) fails to provide a…
We present a simulation technique to evaluate the most important quantity for nucleation processes: the nucleation barrier, i.e. the free energy of formation of the critical cluster. The method is based on stabilizing a small cluster by…
The freezing/melting transition is at the heart of many natural and industrial processes. In the classical picture, the transition proceeds via the nucleation of the new phase, which has to overcome a barrier associated to the free energy…
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 study by computer simulation the nucleation of a supersaturated Lennard-Jones vapor into the liquid phase. The large free energy barriers to transition make the time scale of this process impossible to study by ordinary molecular…
We calculate bubble nucleation rates in a Lennard-Jones fluid through explicit molecular dynamics simulations. Our approach -- based on a recent free energy method (dubbed reweighted Jarzynski sampling), transition state theory, and a…
We employ force-field molecular dynamics simulations to investigate the kinetics of nucleation to new liquid or solid phases in a dense gas of particles, seeded with ions. We use precise atomic pair interactions, with physically correct…
We present results from large-scale molecular dynamics (MD) simulations of homogeneous vapor-to-liquid nucleation. The simulations contain between one and eight billion Lennard-Jones (LJ) atoms, covering up to 1.2 {\mu}s (56 million…
We have performed large-scale Lennard-Jones molecular dynamics simulations of homogeneous vapor-to-liquid nucleation, with $10^9$ atoms. This large number allows us to resolve extremely low nucleation rates, and also provides excellent…
We have investigated by molecular dynamics method the influence of a finite number of particles used in computer simulations on fluctuations of thermodynamic properties. As a case study, we used the two-dimensional Lennard-Jones system. 2D…
Recent developments in analog quantum simulators based on cold atoms and trapped ions call for cross-validating the accuracy of quantum-simulation experiments with use of quantitative numerical methods; however, it is particularly…
Nucleation is the onset of a first-order phase transition by which a metastable phase transforms into a more stable one. Such a phase transition occurs when an initial system initially in equilibrium is destabilized by the change of an…
In the study of crystal nucleation via computer simulations, hard spheres are arguably the most extensively explored model system. Nonetheless, even in this simple model system, the complex thermodynamics of crystal nuclei can sometimes…
The NEUT intranuclear cascade model is described and fit to a large body of \pipm--nucleus scattering data. Methods are developed to deal with deficiencies in the available historical data, and robust uncertainty estimates are produced. The…
Selected results of a classical simulation of N bodies in strong interaction are presented. The static properties of such classical systems are qualitatively similar to the known properties of atomic nuclei. The simulations of collisions…
Understanding the equilibrium properties and out of equilibrium dynamics of quantum field theories are key aspects of fundamental problems in theoretical particle physics and cosmology. However, their classical simulation is highly…