相关论文: Improved grand canonical sampling of vapour-liquid…
We describe a Monte Carlo scheme for the grand canonical simulation study of fluid phase equilibria in highly size-asymmetrical binary mixtures. The method utilizes an expanded ensemble in which the insertion and deletion of large particles…
Computer simulations of first-order phase transitions using standard toroidal boundary conditions are generally hampered by exponential slowing down. This is partly due to interface formation, and partly due to shape transitions. The latter…
In the absence of impurities and boundary effects, first order phase transitions are initiated by the nucleation of critical bubbles. In thermally driven transitions many systems can remain metastable for an extended time, possibly tens of…
We compare the transition barrier that accompanies a first-order phase transition in the canonical and microcanonical ensemble. This is directly encoded in the probability distributions of standard Metropolis Monte Carlo simulations and a…
The numerical simulation of strongly first-order phase transitions has remained a notoriously difficult problem even for classical systems due to the exponentially suppressed (thermal) equilibration in the vicinity of such a transition. In…
Multicanonical ensemble simulations for the simulation of first-order phase transitions suffer from exponential slowing down. Monte Carlo autocorrelation times diverge exponentially with free energy barriers $\Delta F$, which in $L^d$ boxes…
We describe a Monte Carlo scheme for simulating polydisperse fluids within the grand canonical ensemble. Given some polydisperse attribute $\sigma$, the state of the system is described by a density distribution $\rho(\sigma)$ whose form is…
We present a finite-size scaling analysis of the droplet condensation-evaporation transition of a lattice gas (in two and three dimensions) and a Lennard-Jones gas (in three dimensions) at fixed density. Parallel multicanonical simulations…
We study the phenomenon of real space condensation in the steady state of a class of mass transport models where the steady state factorises. The grand canonical ensemble may be used to derive the criterion for the occurrence of a…
How condensed-matter simulations depend on the number of molecules being simulated ($N$) is sometimes itself a valuable piece of information. Liquid crystals provide a case in point. Light scattering and $2d$-IR experiments on…
The free energetics of water density fluctuations in bulk water, at interfaces, and in hydrophobic confinement inform the hydration of hydrophobic solutes as well as their interactions and assembly. The characterization of such free…
The diffusion model has emerged as a powerful tool for generating atomic structures for materials science. This work calls attention to the deficiency of current particle-based diffusion models, which represent atoms as a point cloud, in…
We employ a field-theoretical variational approach to study the behavior of ionic solutions in the grand canonical ensemble. To describe properly the hardcore interactions between ions, we use a cutoff in Fourier space for the electrostatic…
The formation and dissolution of a droplet is an important mechanism related to various nucleation phenomena. Here, we address the droplet formation-dissolution transition in a two-dimensional Lennard-Jones gas to demonstrate a consistent…
The coalescence of two liquid drops surrounded by a viscous gas is considered in the framework of the conventional model. The problem is solved numerically with particular attention to resolving the very initial stage of the process which…
We numerically study the finite-size droplet condensation-evaporation transition in two dimensions. We consider and compare two orthogonal approaches, namely at fixed temperature and at fixed density, making use of parallel multicanonical…
A new molecular simulation method for the calculation of vapour-liquid equilibria of mixtures is presented. In this method, the independent thermodynamic variables are temperature and liquid composition. In the first step, one isobaric…
Within the coexistence region between liquid and vapor the equilibrium pressure of a simulated fluid exhibits characteristic jumps and plateaus when plotted as a function of density at constant temperature. These features exclusively…
Evaporating droplets and films are used in applications from different fields. Various methods of evaporative self-assembly are of particular interest. The paper describes a mathematical model of mass transfer in a droplet drying on a…
Various substances in the liquid state tend to form droplets. In this paper the shape of such droplets is investigated within the spherical model of a lattice gas. We show that in this case the droplet boundary is always diffusive, as…