Search results for "Pair potential"
showing 7 items of 27 documents
A combined molecular dynamics and Monte Carlo study of the approach towards phase separation in colloid-polymer mixtures.
2011
A coarse-grained model for colloid-polymer mixtures is investigated where both colloids and polymer coils are represented as point-like particles interacting with spherically symmetric effective potentials. Colloid-colloid and colloid-polymer interactions are described by Weeks-Chandler-Andersen potentials, while the polymer-polymer interaction is very soft, of strength k(B)T/2 for maximum polymer-polymer overlap. This model can be efficiently simulated both by Monte Carlo and molecular dynamics methods, and its phase diagram closely resembles that of the well-known Asakura-Oosawa model. The static and dynamic properties of the model are presented for systems at critical colloid density, va…
Strongly confined fluids: Diverging time scales and slowing down of equilibration
2016
The Newtonian dynamics of strongly confined fluids exhibits a rich behavior. Its confined and unconfined degrees of freedom decouple for confinement length $L \to 0$. In that case and for a slit geometry the intermediate scattering functions $S_{\mu\nu}(q,t)$ simplify, resulting for $(\mu,\nu) \neq (0,0)$ in a Knudsen-gas like behavior of the confined degrees of freedom, and otherwise in $S_{\parallel}(q,t)$, describing the structural relaxation of the unconfined ones. Taking the coupling into account we prove that the energy fluctuations relax exponentially. For smooth potentials the relaxation times diverge as $L^{-3}$ and $L^{-4}$, respectively, for the confined and unconfined degrees of…
Bayesian Smoothing in the Estimation of the Pair Potential Function of Gibbs Point Processes
1999
A flexible Bayesian method is suggested for the pair potential estimation with a high-dimensional parameter space. The method is based on a Bayesian smoothing technique, commonly applied in statistical image analysis. For the calculation of the posterior mode estimator a new Monte Carlo algorithm is developed. The method is illustrated through examples with both real and simulated data, and its extension into truly nonparametric pair potential estimation is discussed.
Structure and pair correlations of a simple coarse grained model for supercritical carbon dioxide
2009
A recently introduced coarse-grained pair potential for carbon dioxide molecules is used to compute structural properties in the supercritical region near the critical point, applying Monte Carlo simulations. In this model, molecules are described as point particles, interacting with Lennard-Jones (LJ) forces and a (isotropically averaged) quadrupole–quadrupole potential, the LJ parameters being chosen such that gratifying agreement with the experimental phase diagram near the critical point is obtained. It is shown that the model gives also a reasonable account of the pair correlation function, although in the nearest neighbour shell some systematic discrepancies between the model predicti…
Simulation and theory of fluid demixing and interfacial tension of mixtures of colloids and nonideal polymers.
2005
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 Monte Carlo simulations and density functional theory. Simulation results validate previous theoretical findings for the shift of the bulk fluid demixing binodal upon increasing strength of polymer-polymer repulsion, promoting the tendency to mix. For increasing strength of the polymer-polymer repulsion, simulation and theory consistently predict the interfacial tension of the free colloidal liquid-gas interface to decrease significantly for fixed colloi…
Effective pair potential between charged nanoparticles at high volume fractions
2017
Simulations of charged colloidal dispersions are technically challenging. One possible workaround consists in reducing the system to the colloids only, whose interactions are described through an effective pair potential, wf. Still, the determination of wf is difficult mainly because it depends on the colloidal density, ϕ. Here we propose to calculate wf from simulations of a pair of colloids placed in a cubic box with periodic boundary conditions. The variation in ϕ is mimicked by an appropriate change in the concentration of counterions neutralized by an homogeneous background charge. The method is tested at the level of the primitive model. A good description of the structure of the coll…
Coarse-Graining Intermolecular Interactions in Dispersions of Highly Charged Colloids
2012
International audience; Effective pair potentials between charged colloids, obtained from Monte Carlo simulations of two single colloids in a closed cell at the primitive model level, are shown to reproduce accurately the structure of aqueous salt-free colloidal dispersions, as determined from full primitive model simulations by Linse et al. (Linse, P.; Lobaskin, V. Electrostatic Attraction and Phase Separation in Solutions of Like-Charged Colloidal Particles. Phys. Rev. Lett.1999, 83, 4208). Excellent agreement is obtained even when ion-ion correlations are important and is in principle not limited to spherical particles, providing a potential route to coarse-grained colloidal interactions…