Related papers: The seeding method: A test case for classical nucl…
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.…
We investigate vapor homogeneous nucleation in a superheated Lennard Jones liquid with computer simulations. Special simulation techniques are required to address this study since the nucleation of a critical vapor bubble --one that has…
The classical nucleation theory (CNT) and its modified versions provide a convenient framework for describing the nucleation process under the capillary approximation. However, these models often predict nucleation rates that depart…
Nucleation in supersaturated vapor is investigated with two series of molecular dynamics simulations in the canonical ensemble. The applied methods are: (a) analysis of critical nuclei at moderate supersaturations by simulating equilibria…
We performed molecular dynamics (MD) simulations of the nucleation of water vapor in order to test nucleation theories. Simulations were performed for a wide range of supersaturation ratios (S = 3-25) and water temperatures (Tw=300-390K).…
While statistical mechanics provides a comprehensive framework for the understanding of equilibrium phase behavior, predicting the kinetics of phase transformations remains a challenge. Classical nucleation theory (CNT) provides a…
The most interesting step of condensation is the cluster formation up to the critical size. In a closed system, this is an instationary process, as the vapour is depleted by the emerging liquid phase. This imposes a limitation on direct…
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…
Using state-of-the-art rare-event sampling simulations, we precisely characterize the nucleation of liquid droplets from a supersaturated Lennard-Jones gas and uncover a key physical feature: critical clusters nucleate with a density that…
Molecular dynamics (MD) simulation is applied to the condensation process of supersaturated vapors of methane, ethane, and carbon dioxide. Simulations of systems with up to a million particles were conducted with a massively parallel MD…
In this work we show that the standard method to obtain nucleation rate-predictions with the aid of atomistic Monte-Carlo simulations leads to nucleation rate predictions that deviate $3-5$ orders of magnitude from the recent brute-force…
A new approach that is a combination of classical thermodynamics and macroscopic kinetics is offered for studying the nucleation kinetics in condensed binary solutions. The theory covers the separation of liquid and solid solutions…
Classical nucleation theory (CNT), linking rare nucleation events to the free energy landscape of a growing nucleus, is central to understanding phase-change kinetics in passive fluids. Nucleation in non-equilibrium systems is much harder…
Classical nucleation theory (CNT) is built upon the capillarity approximation, i.e., the assumption that the nucleation properties can be inferred from the bulk properties of the melt and the crystal. Although CNT's simplicity and…
The heterogeneous condensation of a Lennard-Jones vapor onto a nanoscale seed particle is studied using molecular dynamics simulations. Measuring the nucleation rate and the height of the free energy barrier using the mean first passage…
It is shown that diffusion-limited classical nucleation theory (CNT) can be recovered as a simple limit of the recently proposed dynamical theory of nucleation based on fluctuating hydrodynamics (Lutsko, JCP 136, 034509 (2012)). The same…
Macroscopic theories of nucleation such as classical nucleation theory envision that clusters of the bulk stable phase form inside the bulk metastable phase. Molecular dynamics simulations are often used to elucidate nucleation mechanisms,…
We present results from direct, large-scale molecular dynamics (MD) simulations of homogeneous bubble (liquid-to-vapor) nucleation. The simulations contain half a billion Lennard-Jones (LJ) atoms and cover up to 56 million time-steps. The…
We reconsider the applicability of classical nucleation theory (CNT) to the calculation of the free energy of solid cluster formation in a liquid and its use to the evaluation of interface free energies from nucleation barriers. Using two…
This paper introduces an enhanced Classical Nucleation Theory model to predict the cavitation inception pressure and to describe the behavior of nanoscale gaseous nuclei during cavitation. Validation is achieved through molecular dynamics…