Related papers: Pressure-energy correlations in liquids. I. Result…
By means of molecular dynamics computer simulations we investigate the out of equilibrium relaxation dynamics of a simple glass former, a binary Lennard-Jones system, after a quench to low temperatures. We study both one time quantities and…
Strong correlation between equilibrium fluctuations of the potential energy, U, and the virial, W, is a characteristic of a liquid that implies the presence of certain dynamic properties, such as density scaling of the relaxation times and…
The relationship between excess entropy and diffusion is revisited by means of large-scale computer simulation combined to supervised learning approach to determine the excess entropy for the Lennard-Jones potential. Results reveal that it…
In recent years, a second fluid-fluid phase transition has been reported in several materials at pressures far above the usual liquid-gas phase transition. In this paper, we introduce a new model of this behavior based on the Lennard-Jones…
We analyze the properties of a Lennard-Jones system at the level of the potential energy landscape. After an exhaustive investigation of the topological features of the landscape of the systems, obtained studying small size sample, we…
When a fluid is constrained to a fixed, finite volume, the conditions for liquid-vapor equilibrium are different from the infinite volume or constant pressure cases. There is even a range of densities for which no bubble can form, and the…
The dynamics of Lennard-Jones fluid is studied through extended mode coupling theory (MCT) with the inclusion of the slow mode of defect density. Inclusion of defect density facilitates the liquid like state for temperatures much lower than…
A simple Lennard-Jones fluid confined in a slit nanopore with hard walls is studied on the basis of a multilayer structured model. Each layer is homogeneous and parallel to the walls of the pore. The Helmholtz energy of this system is…
In this work, the short-time dynamics of simple liquid is explored both analytically and numerically with the focus on the interplay between the density fluctuations in a volume surrounding a chosen particle and its random walk motion. The…
Presenting simple coarse-grained models of isotropic solids and fluids in $d=1$, $2$ and $3$ dimensions we investigate the correlations of the instantaneous pressure and its ideal and excess contributions at either imposed pressure…
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…
Systems of particles interacting via inverse-power law potentials have an invariance with respect to changes in length and temperature, implying a correspondence in the dynamics and thermodynamics between different `isomorphic' sets of…
The interrelations between short range structural and elastic aspects in glasses and glass forming liquids pose important and yet unresolved questions. In this paper these relations are analyzed for mono-atomic glasses and stressed liquids…
Liquid water, at ambient conditions, has short-range density correlations which are well known in literature. Surprisingly, large scale molecular dynamics simulations reveal an unusually long-distance correlation in `longitudinal' part of…
This Ph.D. thesis is divided in two parts. The first one concerns the equilibrium properties of glassy systems. Some aspects of the phenomenology of glasses and of theories attempting to describe them are reviewed in chapter 1. A study of…
Molecular dynamics results for the dynamic Prigogine-Defay ratio are presented for two glass-forming liquids, thus evaluating the experimentally relevant quantity for testing whether metastable-equilibrium liquid dynamics to a good…
As recently proposed, the long-time behavior of equilibrium time-correlation functions for one-dimensional systems are expected to be captured by a nonlinear extension of fluctuating hydrodynamics. We outline the predictions from the theory…
We revisit the equilibrium statistical mechanics of a classical fluid of point-like particles with repulsive power-law pair interactions, focusing on density and energy fluctuations at finite temperature. Such long-range interactions,…
Results of a systematic investigation of the vapour-liquid equilibria of 38 individual two-centre Lennard-Jones plus axial pointdipole model fluids (2CLJD) are reported over a range of reduced dipolar momentum 0 $\le \mu^{*2} \le$ 20 and of…
Three one-body profiles that correspond to local fluctuations in energy, in entropy, and in particle number are used to describe the equilibrium properties of inhomogeneous classical many-body systems. Local fluctuations are obtained from…