Related papers: Core-softened Fluids, Water-like Anomalies and the…
By using fluid-kinetic simulations of confined and concentrated emulsion droplets, we investigate the nature of space non-homogeneity in soft-glassy dynamics and provide quantitative measurements of the statistical features of plastic…
Monte Carlo simulations within the grand canonical ensemble are used to explore the liquid-vapour coexistence curve and critical point properties of the Lennard-Jones fluid. Attention is focused on the joint distribution of density and…
Deeply supercooled water exhibits complex dynamics with large density fluctuations, ice coarsening and characteristic time scales extending from picoseconds to milliseconds. Here, we discuss implications of these time scales as they pertain…
We propose a computational method to simulate anomalous self-diffusion in a simple liquid. The method is based on a molecular dynamics simulation on which we impose the following two conditions: firstly, the inter-particle interaction is…
A novel liquid-liquid phase transition has been proposed and investigated in a wide variety of pure substances recently, including water, silica and silicon. From computer simulations using the Stillinger-Weber classical empirical…
We quantify if the chemical abundance gradients given by a dynamical model of core collapse including time-dependent changes in density and temperature differ greatly from abundances derived from static models, where the density and…
We assess the validity of "microscopic" approaches of glass-forming liquids based on the sole k nowledge of the static pair density correlations. To do so we apply them to a benchmark provided by two liquid models that share very similar…
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…
Thermodynamic properties of the particles interacting through smooth version of Stell-Hemmer interaction were studied using Wertheim's thermodynamic perturbation theory. The temperature dependence of molar volume, heat capacity, isothermal…
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…
Fluid phase equilibria involving nano-dispersed phases, where at least one of the coexisting phases is confined to a small volume, are investigated by molecular dynamics simulation. Complementing previous studies on nanoscopic droplets,…
We report a detailed simulation and classical density functional theory study of the drying transition in a realistic model fluid at a smooth substrate. This transition (in which the contact angle $\theta\to 180^\circ$) is shown to be…
Jagla ramp particles, interacting through a ramp potential with two characteristic length scales, are known to show in their bulk phase thermodynamic and dynamic anomalies, similar to what is found in water. Jagla particles also exhibit a…
Nucleation in supersaturated vapor is investigated with two series of molecular dynamics simulations in the canonical ensemble. The applied methods are: (a) analysis of critical nuclei at moderate supersaturations by simulating equilibria…
Phase separation and criticality are analyzed in $z$:1 charge-asymmetric ionic fluids of equisized hard spheres by generalizing the Debye-H\"{u}ckel approach combined with ionic association, cluster solvation by charged ions, and hard-core…
We investigate the phase behavior of a single-component system in 3 dimensions with spherically-symmetric, pairwise-additive, soft-core interactions with an attractive well at a long distance, a repulsive soft-core shoulder at an…
The thermodynamic properties of the supercooled liquid state of the mW model of water show anomalous behavior. Like in real water, the heat capacity and compressibility sharply increase upon supercooling. One of the possible explanations of…
We numerically investigate the collision dynamics and deformation behaviors of double-core compound droplet pairs within confined shear flows using free-energy-based lattice Boltzmann method. While significant research has advanced our…
Using discrete molecular dynamics simulations we study the relation between the thermodynamic and diffusive behaviors of a primitive model of aqueous solutions of hydrophobic solutes consisting of hard spheres in the Jagla particles…
In this third paper of the series, which started with [N. P. Bailey et al., J. Chem. Phys. 129, 184507 and 184508 (2008)], we continue the development of the theoretical understanding of strongly correlating liquids - those whose…