Related papers: Nucleation rates from small scale atomistic simula…
Condensation of a liquid droplet from a supersaturated vapour phase is initiated by a prototypical nucleation event. As such it is challenging to compute its rate from atomistic molecular dynamics simulations. In fact at realistic…
The change in materials properties subjected to irradiation by highly energetic particles strongly depends on the irradiation dose rate. Atomistic simulations can in principle be used to predict microstructural evolution where experimental…
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…
Spatial multiscale methods have established themselves as useful tools for extending the length scales accessible by conventional statics (i.e., zero temperature molecular dynamics). Recently, extensions of these methods, such as the…
The task of a first principles theoretical calculation of the rate of gas to liquid nucleation has remained largely incomplete despite the existence of reliable results from unbiased simulation studies at large supersaturation. Although the…
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).…
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…
In many systems, the time scales of the microscopic dynamics and macroscopic dynamics of interest are separated by many orders of magnitude. Examples abound, for instance nucleation, protein folding, and chemical reactions. For these…
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 revisit classical nucleation theory (CNT) for the homogeneous bubble nucleation rate and improve the classical formula using a new prefactor in the nucleation rate. Most of the previous theoretical studies have used the constant…
The nucleation rates derived for the condensation from a supersaturated vapor are examined both in the classical theory and in the modern coarse-grained field theory. By virtue of the scaling variable $\lambda_Z$ it is shown that the method…
This paper investigates the importance of radiative corrections for first-order phase transitions, with particular focus on the bubble-nucleation rate. All calculations are done with a strict power-counting, and observables are consistently…
Molecular dynamics is a powerful tool for studying the thermodynamics and kinetics of complex molecular events. However, these simulations can rarely sample the required time scales in practice. Transition path sampling overcomes this…
For high- pressure nucleation experiments in upward diffusion cloud chamber, there is the great deviation of predictions of classical nucleation theory from experimental results; the discrepancy is more than 10 orders of magnitude of…
First order phase transitions in general proceed via nucleation of bubbles. A theoretical basis for the calculation of the nucleation rate is given by the homogeneous nucleation theory of Langer and its field theoretical version of Callan…
Atmospheric aerosol nucleation contributes to more than half of cloud condensation nuclei globally. The emissions, properties and concentrations of atmospheric aerosols or aerosol precursors could respond significantly to climate change.…
We discuss the structure of the equation of motion that governs nucleation processes at first order phase transitions. From the underlying microscopic dynamics of a nucleating system, we derive by means of a non-equilibrium projection…
A combination of first principle molecular dynamics (MD) simulations with a rate equation model (MD-RE approach) is presented to study the trapping and the scattering of rare gas atoms from metal surfaces. The temporal evolution of the atom…
First order phase transitions proceed via nucleation. The rate of nucleation varies exponentially with the free-energy barrier to nucleation, and so is highly sensitive to variations in this barrier. In practice, very few systems are…
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…