Histogram analysis as a method for determining the line tension by Monte-Carlo simulations

A method is proposed for determining the line tension, which is the main physical characteristic of a three-phase contact region, by Monte-Carlo (MC) simulations. The key idea of the proposed method is that if a three-phase equilibrium involves a three-phase contact region, the probability distribution of states of a system as a function of two order parameters depends not only on the surface tension, but also on the line tension. This probability distribution can be obtained as a normalized histogram by appropriate MC simulations, so one can use the combination of histogram analysis and finite-size scaling to study the properties of a three phase contact region. Every histogram and results extracted therefrom will depend on the size of the simulated system. Carrying out MC simulations for a series of system sizes and extrapolating the results, obtained from the corresponding series of histograms, to infinite size, one can determine the line tension of the three phase contact region and the interfacial tensions of all three interfaces (and hence the contact angles) in an infinite system. To illustrate the proposed method, it is applied to the three-dimensional ternary fluid mixture, in which molecular pairs of like species do not interact whereas those of unlike species interact as hard spheres. The simulated results are in agreement with expectations

An Equation of State of Gases at High Temperatures and Densities

State equation of molecular gas at high temperatures and densitie

Formation of capillary bridges in AFM-like geometry

We discuss the phase diagram of fluid confined in AFM-like geometry. It combines the properties of capillary condensation and complete filling of a wedge.Comment: 9 pages, 7 figure

Stability of freely falling granular streams

A freely falling stream of weakly cohesive granular particles is modeled and analysed with help of event driven simulations and continuum hydrodynamics. The former show a breakup of the stream into droplets, whose size is measured as a function of cohesive energy. Extensional flow is an exact solution of the one-dimensional Navier-Stokes equation, corresponding to a strain rate, decaying like 1/t from its initial value, gammaDot0. Expanding around this basic state, we show that the flow is stable for short times (gammaDot0 * t << 1), whereas for long times (gammaDot0 * t >> 1) perturbations of all wavelength grow. The growthrate of a given wavelength depends on the instant of time when the fluctuation occurs, so that the observable patterns can vary considerably.Comment: 4 page, 5 figures. Submitted to PRL. Supplementary material: see http://wwwuser.gwdg.de/~sulrich/research/#Publication

The influence of line tension on the formation of liquid bridges

The formation of liquid bridges between a planar and conical substrates is analyzed macroscopically taking into account the line tension. Depending on the value of the line tension coefficient \tau and geometric parameters of the system one observes two different scenarios of liquid bridge formation upon changing the fluid state along the bulk liquid-vapor coexistence. For \tau > \tau * (\tau * < 0) there is a first-order transition to a state with infinitely thick liquid bridge. For \tau < \tau * the scenario consists of two steps: first there is a first-order transition to a state with liquid bridge of finite thickness which upon further increase of temperature is followed by continuous growth of the thickness of the bridge to infinity. In addition to constructing the relevant phase diagram we examine the dependence of the width of the bridge on thermodynamic and geometric parameters of the system.Comment: 4 pages, 5 figure

Reply to Comment on: "Are stress-free membranes really 'tensionless'?"

This is a reply to a comment on the paper arXiv:1204.2075 "Are stress-free membranes really tensionless ?" (EPL 95,28008 (2011))

Sedimentation of a two-dimensional colloidal mixture exhibiting liquid-liquid and gas-liquid phase separation: a dynamical density functional theory study

We present dynamical density functional theory results for the time evolution of the density distribution of a sedimenting model two-dimensional binary mixture of colloids. The interplay between the bulk phase behaviour of the mixture, its interfacial properties at the confining walls, and the gravitational field gives rise to a rich variety of equilibrium and non-equilibrium morphologies. In the fluid state, the system exhibits both liquid-liquid and gas-liquid phase separation. As the system sediments, the phase separation significantly affects the dynamics and we explore situations where the final state is a coexistence of up to three different phases. Solving the dynamical equations in two-dimensions, we find that in certain situations the final density profiles of the two species have a symmetry that is different from that of the external potentials, which is perhaps surprising, given the statistical mechanics origin of the theory. The paper concludes with a discussion on this

Transient cavities and the excess chemical potentials of hard-spheroid solutes in dipolar hard sphere solvents

Monte Carlo computer simulations are used to study transient cavities and the solvation of hard-spheroid solutes in dipolar hard sphere solvents. The probability distribution of spheroidal cavities in the solvent is shown to be well described by a Gaussian function, and the variations of fit parameters with cavity elongation and solvent properties are analyzed. The excess chemical potentials of hard-spheroid solutes with aspect ratios $x$ in the range $1/5 \leq x \leq 5$, and with volumes between one and twenty times that of a solvent molecule, are presented. It is shown that for a given molecular volume and solvent dipole moment (or temperature) a spherical solute has the lowest excess chemical potential and hence the highest solubility, while a prolate solute with aspect ratio $x$ should be more soluble than an oblate solute with aspect ratio $1/x$. For a given solute molecule, the excess chemical potential increases with increasing temperature; this same trend is observed in the case of hydrophobic solvation. To help interpret the simulation results, comparison is made with a scaled-particle theory that requires prior knowledge of a solute-solvent interfacial tension and the pure-solvent equation of state, which parameters are obtained from simulation results for spherical solutes. The theory shows excellent agreement with simulation results over the whole range of solute elongations considered.Comment: 10 pages, 10 figure

Dielectrophoresis model for the colossal electroresistance of phase-separated manganites

We propose a dielectrophoresis model for phase-separated manganites. Without increase of the fraction of metallic phase, an insulator-metal transition occurs when a uniform electric field applied across the system exceeds a threshold value. Driven by the dielectrophoretic force, the metallic clusters reconfigure themselves into stripes along the direction of electric field, leading to the filamentous percolation. This process, which is time-dependent, irreversible and anisotropic, is a probable origin of the colossal electroresistance in manganites.Comment: 4 pages, 5 figure

Direct calculation of interfacial tensions from computer simulation: Results for freely jointed tangent hard sphere chains

We develop a methodology for the calculation of surface free energies based on the probability distribution of a wandering interface. Using a simple extension of the NpT sampling, we allow the interface area to randomly probe the available space and evaluate the surface free energy from histogram analysis and the corresponding average. The method is suitable for studying systems with either continuous or discontinuous potentials, as it does not require explicit evaluation of the virial. The proposed algorithm is compared with known results for the surface tension of Lennard--Jones and Square Well fluid, as well as for the interface tension of a bead--spring polymer model and good agreement is found. We also calculate interfacial tensions of freely jointed tangent hard sphere chains on athermal walls for a wide range of chain lengths and densities. The results are compared with three different theoretical approaches, Scaled Particle Theory, the Yu and Wu density functional theory and an analytical approximation based on the latter approach. Whereas SPT only yields qualitative results, the last two approaches are found to yield very good agreement with simulations.Comment: 20 pages, 6 figures, Phys. Rev. E in press