Related papers: Homogeneous TIP4P/2005 ice nucleation at low super…
We present a model for ion-induced nucleation, focusing on the effect of dissociated ions embedded in the fluid surrounding a charged core or colloid. The model includes the ions' direct electrostatic energy and preferential solvation. The…
Line-tension-induced {scenario of heterogeneous nucleation} is studied for a lens-shaped nucleus with a finite contact angle nucleated on a spherical substrate and on the bottom of the wall of a spherical cavity. The effect of line tension…
We analyze the properties of the energy landscape of {\it finite-size} fully connected $p$-spin-like models. In the thermodynamic limit the high temperature phase is described by the schematic Mode Coupling Theory of super-cooled liquids.…
A unified semiclassical framework is presented to describe the evaporative cooling of trapped atomic gases, accounting for both classical and quantum statistics. By combining global thermodynamics with phase-space distributions, general…
We investigated the homogenous nucleation of the stoichiometric B2 and B33 phases in the Ni50Zr50 alloy using the persistent embryo method and the classical nucleation theory. The two phases become very close competitors at large…
By performing an ensemble of molecular dynamics simulations, the model-dependent ionisation state is computed for strongly interacting systems self-consistently. This is accomplished through a free energy minimisation framework based on the…
We demonstrate that with two small modifications, the popular dielectric continuum model is capable of predicting, with high accuracy, ion solvation thermodynamics in numerous polar solvents, and ion solvation free energies in…
A fluid in equilibrium in a finite volume $V$ with particle number $N$ at a density $\rho = N/V$ exceeding the onset density $\rho_f $ of freezing may exhibit phase coexistence between a crystalline nucleus and surrounding fluid. Using a…
The crystallisation of entangled polymers from their melt is investigated using computer simulation with a coarse-grained model. Using hybrid Monte Carlo simulations enables us to probe the behaviour of long polymer chains. We identify…
Supercooling of water can be easily studied with a simple apparatus suitable for the student laboratory. We describe such an apparatus and its capabilities. The parameters influencing supercooling include the initial temperature of the…
The free energy of barium titanate is computed around the Curie temperature as a function of polarization from the first-principles derived effective hamiltonian of Zhong, Vanderbilt and Rabe [Phys. Rev. Lett. 73, 1861 (1994)], through…
We study the free boundary in the supercooled Stefan problem, a classical model for the solidification of water below its freezing temperature. In contrast with the melting problem, physical experiments and heuristics indicate that the…
Understanding water-metal interactions is central to disciplines spanning catalysis, electrochemistry, and atmospheric science. Monolayer ice phases are well established on hydrophilic surfaces, where strong water-substrate interactions…
In the paper, we propose a new approach to the mathematical description of the separation of a neutron from the atom's nucleus on the basis of the formalisms of tropical mathematics and nonstandard analysis. In studying the behavior of…
Homogeneous nucleation, a textbook transition path for phase transitions, is typically understood on thermodynamic grounds through the prism of classical nucleation theory. However, recent studies have suggested the applicability of…
We study the kinetics of crystallization in deeply supercooled liquid silicon employing computer simulations and the Stillinger-Weber three body potential. The free energy barriers to crystallisation are computed using umbrella sampling…
We consider the liquid drop model for nuclei interacting with a neutralizing homogeneous background of electrons. The regime we are interested in is when the fraction between the electronic and the nuclear charge density is small. We show…
Homogeneous nucleation of a new phase near a second, continuous, transition, is considered. The continuous transition is in the metastable region associated with the first-order phase transition, one of whose coexisting phases is…
In this work the high pressure region of the phase diagram of water has been studied by computer simulation by using the TIP4P/2005 model of water. Free energy calculations were performed for ices VII and VIII and for the fluid phase to…
Supercooled liquids give rise, by homogeneous nucleation, to solid superclusters acting as building blocks of glass, ultrastable glass, and glacial glass phases before being crystallized. Liquid-to-liquid phase transitions begin to be…