Related papers: Thermodynamic, Dynamic, Structural and Excess Entr…
We performed extensive molecular dynamics (MD) simulations, supplemented by Mode Coupling Theory (MCT) calculations, for the Square Shoulder (SS) model, a purely repulsive potential where the hard-core is complemented by a finite shoulder.…
Recent experimental and theoretical results have shown the existence of a liquid-liquid phase transition in isotropic systems, such as biological solutions and colloids, whose interaction can be represented via an effective potential with a…
We report a computer-simulation study of the equilibrium phase diagram of a three-dimensional system of particles with a repulsive step potential. The phase diagram is obtained using free-energy calculations. At low temperatures, we observe…
Building on mode-coupling-theory calculations, we report a novel scenario for multiple glass transitions in a purely repulsive spherical potential: the square-shoulder. The liquid-glass transition lines exhibit both melting by cooling and…
We present results from extensive molecular dynamics simulations of collapse transitions of hydrophobic polymers in explicit water focused on understanding effects of lengthscale of the hydrophobic surface and of attractive interactions on…
The pressure-temperature phase diagram of a one-component system, with particles interacting through a spherically symmetric pair potential in two dimensions is studied. The interaction consists of a hard core plus an additional repulsion…
We investigate the behavior of entanglement entropy in the holographic QCD model proposed by Gubser et al. By choosing suitable parameters of the scalar self-interaction potential, this model can exhibit various types of phase structures:…
A core-softened model of a glass forming fluid is numerically studied in the limit of very low temperatures. The model shows two qualitatively different behaviors depending on the strength of the attraction between particles. For no or low…
Using molecular dynamics simulations we investigate the relaxation dynamics of a supercooled liquid close to a rough as well as close to a smooth wall. For the former situation the relaxation times increase strongly with decreasing distance…
While deeply supercooled liquids exhibit divergent viscosity and increasingly heterogeneous dynamics as the temperature drops, their structure shows only seemingly marginal changes. Understanding the nature of relaxation processes in this…
The thermodynamic behavior of collapse transition in a fully flexible coarse-grained model of energy polydisperse polymer (EPP), a statistical model of random heteropolymer, is investigated in an implicit solvent by means of molecular…
We study a strongly interacting dense hard-sphere system confined between two parallel plates by event-driven molecular dynamics simulations to address the fundamental question of the nature of the 3D to 2D crossover. As the fluid becomes…
We use Molecular Dynamics simulations to study how the nanopore and the fluid structures affects the dynamic, thermodynamic and structural properties of a confined anomalous fluid. The fluid is modeled using an effective pair potential…
We report Monte Carlo results for the fluid structure of a system of dimeric particles interacting via a core-softened potential. More specifically, dimers interact through a repulsive pair potential of inverse-power form, modified in such…
We numerically examine the properties of a two-dimensional system of particles which have competing long range repulsive and short range attractive interactions as a function of density and temperature. For increasing density, there are…
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…
We investigate the thermodynamic, structural, and dynamic behavior of a three-dimensional coarse-grained ramp-shoulder fluid derived from effective interactions between polymer-grafted nanoparticles. The interaction combines a softened…
It has been demonstrated recently that supercooled liquids sharing simple structural features (e.g. pair distribution functions) may exhibit strikingly distinct dynamical behavior. Here we show that a more subtle structural feature…
Water is an unique material with a long list of thermodynamic, dynamic and structural anomalies, which are usually attributed to the competition between two characteristic length scales in the intermolecular interaction. It has been argued…
Radiation creep and swelling are irreversible deformation phenomena occurring in materials irradiated even at low temperatures. On the microscopic scale, energetic particles initiate collision cascades, generating and eliminating defects…