Structuring effects in binary nucleation: Molecular dynamics simulatons and coarse-grained nucleation theory

Binary clusters formed by vapor-liquid nucleation are frequently nonhomogeneous objects in which components are not well mixed. The structure of a cluster plays an important role in nucleation and cluster growth. We demonstrate structuring effects by studying high-pressure nucleation and cluster growth in the n-nonane/methane mixture by means of...

The phase behavior of linear and partially flexible hard-sphere chain fluids and the solubility of hard spheres in hard-sphere chain fluids

he liquid crystal phase behavior of linear and partially flexible hard-sphere chain fluids and the solubility of hard spheres in hard-sphere chain fluids are studied by constant pressure Monte Carlo simulations. An extensive study on the phase behavior of linear fluids with a length of 7, 8, 9, 10, 11, 12, 13, 14, 15, and 20 beads is carried out...

Nonequilibrium thermodynamics of interfaces using classical density functional theory

A vapor-liquid interface introduces resistivities for mass and heat transfer. These resistivities have recently been determined from molecular simulations, as well as theoretically using the van der Waals square gradient model. This model, however, does not allow for direct quantitative comparison to experiment or results from molecular...

Application of the optimized Baxter model to the hard-core attractive Yukawa system

We perform Monte Carlo simulations on the hard-core attractive Yukawa system to test the optimized Baxter model that was introduced by Prinsen and Odijk [J. Chem. Phys. 121, 6525 (2004) ] to study a fluid phase of spherical particles interacting through a short-range pair potential. We compare the chemical potentials and pressures from the...

The Enskog theory for classical vibrational energy relaxation in fluids with continuous potentials

The recently developed Enskog theory for binary friction for fluids with continuous potentials, such as the Lennard-Jones, has been extended to calculate the frequency dependence of this friction, ?E(?). This ?E(?) is then applied to study vibrational energy relaxation of low-frequency modes via the Landau–Teller expression. The agreement with...