Related papers: Melting of a colloidal crystal
Long linear polymers in dilute solutions are known to undergo a collapse transition from a random coil (expand itself) to a compact ball (fold itself up) when the temperature is lowered, or the solvent quality deteriorates. A natural model…
We develop a new quantitative molecular theory of liquid-phase dipolar polymer gels. We model monomer units of the polymer network as a couple of charged sites separated by a fluctuating distance. For the first time, within the random phase…
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…
We study the evolution of a melting front between the solid and liquid phases of a pure incompressible material where fluid motions are driven by unstable temperature gradients. In a plane layer geometry, this can be seen as classical…
We carry out umbrella sampling Monte Carlo simulations to evaluate the free energy surface of the ST2 model of water as a function two order parameters, the density and a bond-orientational order parameter. We approximate the long-range…
In this work a method is proposed for computing step free energies for faceted solid-liquid interfaces based on atomistic simulations. The method is demonstrated in an application to (111) interfaces in elemental Si, modeled with the…
Liquid-solid phase transition and the change of the frictional force of a system with two hard spheres in a two-dimensional rectangular box are discussed. Under controlling the pressure or the supply of energy from the wall, the solid like…
Assuming triviality of the 4-dimensional $\lambda \phi ^4$-theory we compute the effective potential by means of a self consistent Feynman-Bogoliubov method. This potential $U_{eff}^{FB}$ depends on a UV-cutoff, which is fixed by a…
We develop a mathematical model for a three-phase free boundary problem in one dimension that involves the interactions between gas, water and ice. The dynamics are driven by melting of the ice layer, while the pressurized gas also…
The phase behavior of colloidal particles embedded in a binary fluid is influenced by wetting layers surrounding each particle. The free energy of the fluid film depends on its morphology, i.e., on size, shape and connectivity. Under rather…
We present a study of the structural properties of the crystalline phases for a planar bilayer of particles interacting via repulsive Yukawa potentials in the weak screening region. The study is done with Monte Carlo computations and the…
A phase eld approach is developed to model wetting and heterogeneous crystal nucleation of an undercooled pure liquid in contact with a sharp wall. We discuss various choices for the boundary condition at the wall and determine the…
We investigate the dynamics of a gas of non-interacting particle-like soliton waves, demonstrating that phase transitions originate from their collective behavior. This is predicted by solving exactly the nonlinear equations and by…
The phase diagram of the attractive hard-core Yukawa fluid derived previously [M. Robles and M. L\'opez de Haro, J. Phys. Chem. C 111, 15957 (2007)] is used to obtain the liquid-vapor coexistence curve of real water. To this end, the value…
Using a thermodynamic integration scheme, we compute the free energy cost per unit area, $\gamma$, of forming an interface between a crystal and a frozen structured wall, formed by particles frozen into the same equilibrium structure as the…
A common approach to study nucleation rates is the estimation of free-energy barriers. This usually requires knowledge about the shape of the forming droplet, a task that becomes notoriously difficult in macromolecular setups starting with…
It is difficult to derive the solid--fluid transition from microscopic models. We introduce particle systems whose potentials do not decay with distance and calculate their partition function exactly using a method similar to that for…
The ground state energy of the 2-D Wigner crystal is determined as a function of the thickness of the electron layer and the crystal structure. The method of evaluating the exchange-correlation energy is tested using known results for the…
We study the melting behavior of charged colloidal crystals, using a simulation technique that combines a continuous mean-field Poisson-Boltzmann description for the microscopic electrolyte ions with a Brownian-dynamics simulation for the…
We propose a method of describing a phase transition in a cell fluid model with pair interaction potential that includes repulsive and attractive parts. An exact representation of the grand partition function of this model is obtained in…