Related papers: Pressure-energy correlations in liquids. II. Analy…
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…
The smooth emergence of shear elasticity is an hallmark of the liquid to glass transition. In a liquid, viscous stresses arise from local structural rearrangements. In the solid, Eshelby has shown that stresses around an inclusion decay as…
The recent theoretical prediction by Maimbourg and Kurchan [arXiv:1603.05023] that for regular pair-potential systems the virial potential-energy correlation coefficient increases towards unity as the dimension $d$ goes to infinity is…
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…
The size-dependent liquid-vapor surface tension controls phase change, wetting, and transport at nanoscales, yet its first curvature correction, the Tolman length, remains difficult to determine. We develop a thermodynamic and…
We present new molecular dynamics results for the pressure of the pure hard disk fluid up to the hexatic transition (about reduced density 0.9). The data combined with the known virial coefficients (up to $B_{10}$) are used to build an…
We present the results of molecular dynamics computer simulations of a binary Lennard-Jones liquid confined between two parallel rough walls. These walls are realized by frozen amorphous configurations of the same liquid and therefore the…
Starting with a formally exact diagrammatic kinetic theory for the equilibrium correlation functions of particle density and current fluctuations for a monatomic liquid, we develop a theory for high density liquids whose interatomic…
Global equilibrium fragmentation inside a freeze out constraining volume is a working hypothesis widely used in nuclear fragmentation statistical models. In the framework of classical Lennard Jones molecular dynamics, we study how the…
An exact description is provided of an almost spherical fluid vesicle with a fixed area and a fixed enclosed volume locally deformed by external normal forces bringing two nearby points on the surface together symmetrically. The conformal…
We study hydrodynamic fluctuations in a compressible and viscous fluid film confined between two rigid, no-slip, parallel plates, where one of the plates is kept fixed, while the other one is driven in small-amplitude, translational,…
A driven granular material, e.g. a vibrated box full of sand, is a stationary system which may be very far from equilibrium. The standard equilibrium statistical mechanics is therefore inadequate to describe fluctuations in such a system.…
We examine fluctuations of vorticity excited by an external random force in two-dimensional fluid in the presence of a strong external shear flow. The problem is motivated by the analysis of big coherent vortices appearing as a consequence…
In this study we try to answer the qustion : What happens when explicit constraints are introduced such that the low energy, long wavelength modes of a system are unavailable ? This question has assumed some importance in recent years due…
The accurate treatment of long-range energy terms such as van der Waals interactions is crucial for reliable free energy calculations in molecular simulations. Methods like force switching, potential switching, potential shifting, and Ewald…
We have investigated by molecular dynamics method the influence of a finite number of particles used in computer simulations on fluctuations of thermodynamic properties. As a case study, we used the two-dimensional Lennard-Jones system. 2D…
Liquids displaying strong virial-potential energy correlations conform to an approximate density scaling of their structural and dynamical observables. This scaling property does not extend to the entire phase diagram, in general. The…
We implement molecular dynamics simulations in canonical ensemble to study the effect of confinement on a $2d$ crystal of point particles interacting with an inverse power law potential proportional to $r^{-12}$ in a narrow channel. This…
The computation of interfacial free energies between coexisting phases (e.g.~saturated vapor and liquid) by computer simulation methods is still a challenging problem due to the difficulty of an atomistic identification of an interface, and…
We derive exact results for the fluctuations in energy produced by microscopic disorder in near-crystalline athermal systems. Our formalism captures the heterogeneity in the elastic energy of polydispersed soft disks in energy-minimized…