Related papers: The average free volume model for the ionic and si…
The free volume comprised between rough surfaces in contact governs the fluid/gas transport properties across networks of cracks and the leakage/percolation phenomena in seals. In this study, a fundamental insight into the evolution of the…
A simple model is proposed for the direct correlation function (DCF) for simple fluids consisting of a hard-core contribution, a simple parametrized core correction, and a mean-field tail. The model requires as input only the free energy of…
We present results for a density functional theory study of small water clusters and hexagonal ice Ih, using the van der Waals density functional (vdW-DF). In particular, we examine energetic, structural, and vibrational properties of these…
We generalize derivation of partition functions of the grand canonical ensemble for the multicomponent van der Waals gas of interacting particles by hardcore potentials to the case of the attractive large-distance mean field. The formulas…
Heat capacities at fixed volume and pressure as a function of the degree of ionization are graphically depicted as functions of reciprocal temperature and ionization degree. The polytropic index is calculated as a function of the same…
The parametric cubic van der Waals polynomial $p V^3 - (R T + b p) V^2 + a V - a b$ is analysed mathematically and some new generic features (theoretically, for any substance) are revealed - if the pressure is not allowed to take negative…
An analytical description of polymer melts and their mixtures as liquids of interacting soft colloidal particles is obtained from liquid-state theory. The derived center-of-mass pair correlation functions with no adjustable parameters…
We show that for any liquid or solid with strong correlation between its $NVT$ virial and potential-energy equilibrium fluctuations, the temperature is a product of a function of excess entropy per particle and a function of density,…
We investigate the occurrence of waterlike thermodynamic and dynamic anomalous behavior in a one dimensional lattice gas model. The system thermodynamics is obtained using the transfer matrix technique and anomalies on density and…
The friction kernel (or memory function) $\gamma(t)$ characterizing single-molecule dynamics in strongly bound liquids exhibits two distinct relaxations with the longer time-scale relaxation associated with attractive intermolecular forces.…
The paper discusses a model of Van der Waals crystals in which band-gap structures do not form. An effect of strong and chaotic electron-electron repulsion, which was excluded from consideration in the traditional approach, is taken into…
We present an analysis and discuss consequences of the strong correlations of the configurational parts of pressure and energy in their equilibrium fluctuations at fixed volume reported for simulations of several liquids in the companion…
The static and dynamical properties of heavy water have been studied at ambient conditions with extensive Car-Parrinello molecular-dynamics simulations in the canonical ensemble, with temperatures ranging between 325 K and 400 K.…
We present a semi-analytical free-energy model aimed at characterizing the thermodynamic properties of dense fluid helium, from the low-density atomic phase to the high-density fully ionized regime. The model is based on a free-energy…
A broad survey of viscoelastic data demonstrates that van der Waals, hydrogen-bonded, and ionic liquids, as well as polymeric, inorganic, and metallic melts share a structural relaxation pattern virtually insensitive to their morphological…
The inflationary expansion of our early-time universe is considered in terms of the van der Waals equation, as equation of state for the cosmic fluid, where a bulk viscosity contribution is assumed to be present. The corresponding…
A dielectric solvation model is applied to the prediction of the equilibrium ionization of liquid water over a wide range of density and temperature with the objective of calibrating that model for the study of ionization in water of…
Motivated by an experimental finding on the density of supercooled water at high pressure [O. Mishima, J. Chem. Phys. 133, 144503 (2010)] we performed atomistic molecular dynamics simulations study of bulk water in the isothermal-isobaric…
We investigate a one-dimensional model that shows several properties of water. The model combines the long-range attraction of the van der Waals model with the nearest-neighbor interaction potential by Ben-Naim, which is a step potential…
We discuss the spatiotemporal behavior of local density and its relation to dynamical heterogeneity in a highly supercooled liquid by using molecular dynamics simulations of a binary mixture with different particle sizes in two dimensions.…