Related papers: The average free volume model for the ionic and si…
The numerous combinations of cations and anions turn out possible to produce ionic liquids with fine-tuned properties once the correlation with the molecular structure is known. In this sense, computer simulations are useful tools to…
Largely due to its role in nucleation and crystal-growth, the free energy of the crystal-melt interfacial free energy is an object of considerable interest across a number of scientific disciplines, especially in the materials-, colloid-…
A canonical partition function for the two-component excluded volume model is derived, leading to two different van der Waals approximations. The one is known as the Lorentz-Berthelot mixture and the other has been proposed recently. Both…
The vapor-liquid equilibrium (VLE) of the Mie potential, where the dispersive exponent is constant (m = 6) while the repulsive exponent n is varied between 9 and 48, is systematically investigated by molecular simulation. For systems with…
It is shown that in isothermal isobaric diffusion of a binary fluid mixture the mean volume velocity vanishes in the linear regime, independent of the equation of state. The partial specific volumes of the two components are uniform and…
Molecular dynamics simulations of two-dimensional soft Yukawa fluids are performed to analyze the effect that the range of interaction has on coexisting densities and line tension. The attractive one-component fluid and equimolar mixtures…
The confinement of an ionic liquid between charged solid surfaces is treated using an exactly solvable 1D Coulomb gas model. The theory highlights the importance of two dimensionless parameters: the fugacity of the ionic liquid, and the…
We formulate a microscopic, no adjustable parameter, theory of activated relaxation in supercooled liquids directly in terms of the repulsive and attractive forces within the framework of pair correlations. Under isochoric conditions,…
We study liquid crystal models with bulk free energy from the point of view of the second law of thermodynamics. We formulate these models as objective internal variable models. Examples of application are given for the de Gennes free…
We perform a study of the interfacial properties of a model suspension of hard sphere colloids with diameter $\sigma_c$ and non-adsorbing ideal polymer coils with diameter $\sigma_p$. For the mixture in contact with a planar hard wall, we…
We have studied the composition dependence of density of liquid water-DMSO mixtures at different temperatures by using the isobaric-isothermal (NPT) molecular dynamics computer simulations. The non-polarizable semi-flexible, P1 and P2…
Liquid state theories such as integral equations and classical density functional theory often overestimate the bulk pressure of fluids because they require closure relations or truncations of functionals. Consequently, the cost to create a…
The uniform electron gas is a key model system in the description of matter, including dense plasmas and solid state systems. However, the simultaneous occurence of quantum, correlation, and thermal effects makes the theoretical description…
A model for weakly excited granular media is derived by combining the free volume argument of Nowak et al. [Phys. Rev. E 57, 1971 (1998)] and the phenomenological model for supercooled liquids of Adam and Gibbs [J. Chem. Phys. 43, 139…
We introduce a dissipative particle dynamics scheme for the dynamics of non-ideal fluids. Given a free-energy density that determines the thermodynamics of the system, we derive consistent conservative forces. The use of these effective,…
The viscosity of glass-forming liquids increases by many orders of magnitude if their temperature is lowered by a mere factor of 2-3 [1,2]. Recent studies suggest that this widespread phenomenon is accompanied by spatially heterogeneous…
A vibrational model of transport properties of dense fluids assumes that solid-like oscillations of atoms around their temporary equilibrium positions dominate the dynamical picture. The temporary equilibrium positions of atoms do not form…
Consideration is given to the KdV equation as an approximate model for long waves of small amplitude at the free surface of an inviscid fluid. It is shown that there is an approximate momentum density associated to the KdV equation, and the…
We propose an improved effective-medium theory to obtain the concentration dependence of the viscosity of particle suspensions at arbitrary volume fractions. Our methodology can be applied, in principle, to any particle shape as long as the…
In this paper we derive an equation of state for liquid cesium based on a suggested potential function in accord to the characteristics large attraction and soft repulsion at the asymptotes of interaction potentials. By considering the…