Related papers: Segue Between Favorable and Unfavorable Solvation
Supercooled liquids are characterized by relaxation times that increase dramatically by cooling or compression. Many liquids have been shown to obey power-law density scaling, according to which the relaxation time is a function of density…
Molecular Dynamics simulations of a Lennard-Jones system with different range of attraction show that the attractive forces modify the radial distribution of the particles. For condensed liquids only, the forces within the the first…
Adsorption at an attractive surface in a system with particles self-assembling into small clusters is studied by Molecular dynamics (MD) simulation. We assume Lennard-Jones plus repulsive Yukawa tail interactions, and focus on small…
A simple three-dimensional model of a fluid whose constituent particles interact via a short range attractive and long range repulsive potential is used to model the aggregation into large spherical-like clusters made up of hundreds of…
We show that a general density functional approach for calculating the force between two big particles immersed in a solvent of smaller ones can describe systems that exhibit fluid-fluid phase separation: the theory captures effects of…
Using molecular dynamics simulations, we have determined that the nature of dynamical heterogeneity in jammed liquids is very sensitive to short-ranged attractions. Weakly attractive systems differ little from dense hard-sphere and…
Solvent-mediated interactions emerge from complex mechanisms that depend on the solute structure, its wetting properties and the nature of the liquid. While numerous studies have focused on the two first influences, here, we compare results…
We address the investigation of the solvation properties of the minimal orientational model for water, originally proposed by Bell and Lavis. The model presents two liquid phases separated by a critical line. The difference between the two…
We have performed large-scale Lennard-Jones molecular dynamics simulations of homogeneous vapor-to-liquid nucleation, with $10^9$ atoms. This large number allows us to resolve extremely low nucleation rates, and also provides excellent…
Aggregation and disaggregation of clusters of attractive particles under flow are studied from numerical and theoretical points of view. Two-dimensional molecular dynamics simulations of both Couette and Poiseuille flows highlight the…
A comprehensive, semi-quantitative model for the thermodynamics of hydrophobic solvation is presented. The model is based on a very simple premise suggested by the scaled particle theory and treats both solute and solvent molecules as hard…
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…
Cononsolvency is a phenomenon for which the solubility of a macromolecule decreases or even vanishes in the mixture of two good solvents. Although it has been widely applied in physicochemical, green chemical and pharmaceutical industry,…
Over the past few decades the experimental literature has consistently reported observations of attraction between like-charged colloidal particles and macromolecules in solution. Examples include nucleic acids and colloidal particles in…
Using computer simulations, we validate a simple free energy model that can be analytically solved to predict the equilibrium size of self-limiting clusters of particles in the fluid state governed by a combination of short-range attractive…
Molecular dynamics simulations are used to investigate the conformations of a single polymer chain, represented by the Kremer-Grest bead-spring model, in a solution with a Lennard-Jones liquid as the solvent when the interaction strength…
Molecular Dynamics simulations of crystallization in a supercooled liquid of Lennard-Jones particles with different range of attractions shows that the inclusion of the attractive forces from the first, second and third coordination shell…
We use a new configuration-based version of linear response theory to efficiently solve self-consistent mean field equations relating an effective single particle potential to the induced density. The versatility and accuracy of the method…
While the large majority of theoretical and numerical studies of the jamming transition consider athermal packings of purely repulsive spheres, real complex fluids and soft solids generically display attraction between particles. By…
The dynamical correlations of a model consisting of particles constrained on the line and interacting with a nearest--neighbour Lennard--Jones potential are computed by molecular--dynamics simulations. A drastic qualitative change of the…