Related papers: Nucleation rates from small scale atomistic simula…

We investigate the role of thermal fluctuations and of the finite number of monomers in small clusters of carbon atoms on the nucleation rate of carbonaceous grains. Thermal fluctuations are due to the quantized nature of the energy…

Overcoming the time scale limitations of atomistics can be achieved by switching from the state-space representation of Molecular Dynamics (MD) to a statistical-mechanics-based representation in phase space, where approximations such as…

The application of molecular dynamics (MD) simulations to quasistatic loading is severely limited by the large separation between atomic vibration timescales and experimentally relevant deformation rates. In this work we employ the…

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…

Heterogenous reactions typically consist of multiple elementary steps and their rate coefficients are of fundamental importance in elucidating the mechanisms and micro-kinetics of these processes. Transition-state theory (TST) for…

We numerically investigate nucleation processes in the transient dynamics of the two-dimensional complex Ginzburg-Landau equation towards its "frozen" state with quasi-stationary spiral structures. We study the transition kinetics from…

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…

Focusing on supercooled phase transitions in models with classical scale symmetry, we formulate a state-of-the art framework for computing the bubble-nucleation rate, accounting for the presence of various energy scales. In particular, we…

Strongly first-order phase transitions, i.e., those with a large order parameter, are characterized by a considerable supercooling and high velocities of phase transition fronts. A very strong phase transition may have important…

In this paper we show how to compute in a consistent way nucleation rates in field theory at finite temperatures, with metastable vacuum. Using the semiclassical approach in field theory at finite temperature we show that the prefactor term…

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…

An analytical description of nucleation stage in a supersaturated vapor with instantly created supersaturation is given with taking into account the vapor concentration inhomogeneities arising as a result of depletion due to non-stationary…

We compute the dynamical prefactor in the nucleation rate of bubbles or droplets in first order phase transitions for the case where both viscous damping and thermal dissipation are significant. This result, which generalizes previous work…

Direct simulation of biomolecular dynamics in thermal equilibrium is challenging due to the metastable nature of conformation dynamics and the computational cost of molecular dynamics. Biased or enhanced sampling methods may improve the…

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…

This dissertation unifies one of the central methods of classical rate calculation, `Transition-State Theory' (TST), with quantum mechanics, thereby deriving a rigorous `Quantum Transition-State Theory' (QTST). The resulting QTST is…

Nuclear-structure effects often provide an irreducible theory error that prevents using precision atomic measurements to test fundamental theory. We apply newly developed effective field theory tools to Hydrogen atoms, and use them to show…

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…

First-order phase transitions that proceed via nucleation of bubbles are described by the homogeneous nucleation theory of Langer. The nucleation rate is one of the most interesting parameters of these transitions. In previous works we have…

The crystal nucleation from liquid in most cases is too rare to be accessed within the limited timescales of the conventional molecular dynamics (MD) simulation. Here, we developed a "persistent embryo" method to facilitate crystal…