Related papers: Integral equation study of soft-repulsive dimeric …
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 compare theoretical and simulation results for static and dynamic properties for a model of particles interacting via a spherically symmetric repulsive ramp potential. The model displays anomalies similar to those found in liquid water,…
Using computer simulations and a thermodynamically self consistent integral equation we investigate the phase behaviour and thermodynamic anomalies of a fluid composed of spherical particles interacting via a two-scale ramp potential (a…
We use Monte Carlo simulation and the Reference Interaction Site Model (RISM) theory of molecular fluids to investigate a simple model of colloidal mixture consisting of dimers, made up of two tangent hard monomers of different size, and…
Molecular dynamics simulations are used to examine the relationship between water-like anomalies and the liquid-liquid critical point in a family of model fluids with multi-Gaussian, core-softened pair interactions. The core-softened pair…
We use molecular dynamics simulations in two dimensions to investigate the possibility that a core-softened potential can reproduce static and dynamic anomalies found experimentally in liquid water: (i) the increase in specific volume upon…
Molecular dynamics simulations and instantaneous normal mode (INM) analysis of a fluid with core-softened pair interactions and water-like liquid-state anomalies are performed to obtain an understanding of the relationship between…
We study the phase diagram of a system of spherical particles interacting in three dimensions through a potential consisting of a strict hard core plus a linear repulsive shoulder at larger distances. The phase diagram (obtained…
Using liquid integral equation theory, we calculate the pair correlations of particles that interact via a smooth repulsive pair potential in d = 4 spatial dimensions. We discuss the performance of different closures for the…
Thermodynamic and structural properties of the tangent diatomic fluid are studied in the framework provided by the Reference Interaction Site Model (RISM) theory, coupled with a Modified Hypernetted Chain closure. The enforcement of the…
Thermodynamics and dynamics of a classical two-dimensional system with dipole-like isotropic repulsive interactions are studied systematically using extensive molecular dynamics (MD) simulations supplemented by appropriate theoretical…
Using molecular dynamics simulations and integral equations we investigate the structure, the thermodynamics and the dynamics of a system of particles interacting through a continuous core- softened ramp-like interparticle potential. We…
We study through integral equation theory and numerical simulations the structure and dynamics of fluids composed of ultrasoft, nearly Gaussian particles. Namely, we explore the fluid phase diagram of a model in which particles interact via…
We use molecular dynamics simulations to test integral equation theory predictions for the structure of fluids of spherical particles with eight different piecewise-constant pair interaction forms comprising a hard core and a combination of…
Compressing or cooling a fluid typically enhances its static interparticle correlations. However, there are notable exceptions. Isothermal compression can reduce the translational order of fluids that exhibit anomalous waterlike trends in…
An extension of the Asakura-Oosawa-Vrij model of hard sphere colloids and non-adsorbing polymers, that takes polymer non-ideality into account through a repulsive stepfunction pair potential between polymers, is studied with grand canonical…
Using molecular dynamics simulations we investigate the thermodynamic of particles interacting with a continuous and a discrete versions of a core-softened (CS) intermolecular potential composed by a repulsive shoulder. Dynamic and…
In this work, a two dimensional system of polymer grafted nanoparticles is analyzed using large-scale Langevin Dymanics simulations. Effective core-softened potentials were obtained for two cases: one where the polymers are free to rotate…
Polymer chains in colloid-polymer mixtures can be coarse-grained by replacing them with single soft particles interacting via effective polymer-polymer and polymer-colloid pair potentials. Here we describe in detail how Ornstein-Zernike…
Integral equation theories (IETs) based on the Ornstein-Zernike (OZ) relation can be used as an analytical tool to predict structural and thermodynamic properties and phase behavior of fluids with low numerical cost. However, there are no…