Related papers: Fluid - solid transition in simple systems using d…
We have calculated the pair correlation functions of a fluid interacting via the Gay-Berne(n-6) pair potentials using the \PY integral equation theory and have shown how these correlations depend on the value of n which measures the…
We test the validity of some widely used phenomenological criteria for the localization of the fluid-solid transition thresholds against the phase diagrams of particles interacting through the exp-6, inverse-power-law, and Gaussian…
We present thermodynamic relationships between the free energy of the phase-field crystal (PFC) model and thermodynamic state variables for bulk phases under hydrostatic pressure. This relationship is derived based on the thermodynamic…
We consider fluids where the attractive interaction at distances slightly larger than the particle size is dominated at larger distances by a repulsive contribution. A previous investigation of the effects of the competition between…
The equilibrium density distribution and thermodynamic properties of a Lennard-Jones fluid confined to nano-sized spherical cavities at constant chemical potential was determined using Monte Carlo simulations. The results describe both a…
We perform the analysis of predictions of a classical density functional theory for associating fluids with different association strength concerned with wetting of solid surfaces. The four associating sites water-like models with…
The interplay between the structure and dynamics of partially confined Lennard Jones (LJ) fluids, deep into the supercritical phase, is studied over a wide range of densities in the context of the Frenkel line (FL), which separates rigid…
Kinetics of crystal-growth is investigated along the solid-liquid coexistence line for the (100), (110) and (111) orientations of the Lennard-Jones and Weeks-Chandler-Andersen fcc crystal-liquid interface, using non-equilibrium molecular…
Direct correlation functions (DCFs), linked to the second functional derivative of the free energy with respect to the one-particle density, play a fundamental role in a statistical mechanics description of matter. This holds in particular…
In this work we start from the assumption that normal solid to supersolid (NS-SS) phase transition is continuous, and develop a phenomenological Landau theory of the transition in which superfluidity is coupled to the elasticity of the…
We consider a simple fluid confined between two parallel walls (substrates), separated by a distance L. The walls exert competing surface fields so that one wall is attractive and may be completely wet by liquid (it is solvophilic) while…
We study the liquid-solid transition in a collection of interacting particles moving through a dissipative medium under the action of a constant, spatially uniform external force, e.g. a charge-stabilized suspension in a fluidized bed or a…
We computed a Lennard Jones frozen liquid with a free surface using classical molecular dynamics. The structure factor curves on the free surface of this sample was calculated for different depths knowing that we have periodic boundary…
Symmetry-breaking bifurcations, where a flow state with a certain symmetry undergoes a transition to state with a different symmetry, are ubiquitous in fluid mechanics. Much can be understood about the nature of these transitions from…
A thermodynamic framework that predicts the thermal conductivity $\lambda$ of simple fluids beyond the dilute-gas limit is introduced. By generalizing the transition-rate approach of particles on a lattice to conserved quantities in…
A novel thermodynamic integration (TI) scheme is presented to compute the crystal-liquid interfacial free energy ($\gamma_{\rm cl}$) from molecular dynamics simulation. The scheme is applied to a Lennard-Jones system. By using extremely…
Using molecular dynamics simulations, we study a liquid model which consists of particles interacting via a spherically-symmetric two-scale Jagla ramp potential with both repulsive and attractive ramps. The Jagla potential displays…
A "supersolid" -- a crystal that exhibits an off-diagonal long-range order and a superflow -- has been a subject of much research since its first proposal [Andreev and Lifshitz 1969], but has not been realized as a ground state of…
We study the glass and jamming transition of finite-dimensional models of simple liquids: hard- spheres, harmonic spheres and more generally bounded pair potentials that modelize frictionless spheres in interaction. At finite temperature,…
In a recent class of phase field crystal (PFC) models, the density order parameter is coupled to powers of its mean field. This effectively introduces a phenomenology of higher-order direct correlation functions acting on long wavelengths,…