Related papers: The solvent mediated interaction potential between…
One important development in interaction potential models, or atomistic force fields, for molecular simulation is the inclusion of explicit polarisation, which represents the induction effects of charged or polar molecules on polarisable…
We expand on a recent study of a lattice model of interacting particles [Phys. Rev. Lett. 111, 110601 (2013)]. The adsorption isotherm and equilibrium fluctuations in particle number are discussed as a function of the interaction. Their…
The fluctuations of ions in polar solvents remain poorly understood theoretically due to the complex coupling between ionic motion and solvent polarization. Indeed, while all-atom resolution can be achieved in numerical simulations,…
We investigate the effective interactions between two nanoparticles (or colloids) immersed in a solvent exhibiting two-phase separation. Using a non-local density functional theory, we determine the dependence of the effective potential on…
We present a statistical mechanical theory of multi-component fluids, where we consider the correlation functions of the number densities and the energy density in the grand canonical ensemble. In terms of their space integrals we express…
We construct a mesoscale model of colloidal suspensions that contain solutes reversibly adsorbing onto the colloidal particle surfaces. The present model describes the coupled dynamics of the colloidal particles, the host fluid, and the…
We present a theory to predict the structure and thermodynamics of mixtures of colloids of different diameters, building on our earlier work [J. Chem. Phys. 145, 074904 (2016)] that considered mixtures with all particles constrained to have…
As a generic model for liquid-vapour type transitions in random porous media, the Asakura-Oosawa model for colloid-polymer mixtures is studied in a matrix of quenched spheres using extensive Monte Carlo (MC) simulations. Since such systems…
We derive an expression for the chemical potential of an associating solute in a solvent relative to the value in a reference fluid using the quasichemical organization of the potential distribution theorem. The fraction of times the solute…
Based on the thermodynamic perturbation theory (TPT) and the Random phase approximation (RPA), we present a statistical theory of solutions of electrically neutral soft molecules, every of which is modelled as a set of sites that interact…
The interaction of particles in an electrolytic medium can be calculated by solving the Poisson equation inside the solutes and the linearized Poisson--Boltzmann equation in the solvent, with suitable boundary conditions at the interfaces.…
We study the density distribution of repulsive Yukawa particles confined by an external potential. In the weak coupling limit, we show that the mean-field theory is able to accurately account for the particle distribution. In the strong…
A binary mixture of particles interacting with spherically-symmetric potentials leading to microsegregation is studied by theory and molecular dynamics (MD) simulations. We consider spherical particles with equal diameters and volume…
While the density functional theory with integral equations techniques are very efficient tools in numerical analysis of complex fluids, an analytical insight into the phenomenon of effective interactions is still limited. In this paper we…
Recent studies on the solvation of atomistic and nanoscale solutes indicate that a strong coupling exists between the hydrophobic, dispersion, and electrostatic contributions to the solvation free energy, a facet not considered in current…
Soliton-soliton collisions have a crucial role in enhancing the spectrum of dispersive waves in optical fibers and collisions among in-phase solitons lead to a dramatic enhancement of the dispersive wave power, as well as to its significant…
Previously, it has been shown that the direct correlation function for a Lennard-Jones fluid could be modeled by a sum of that for hard-spheres, a mean-field tail and a simple linear correction in the core region constructed so as to…
Electrostatic correlations between ions dissolved in water are known to impact their transport properties in numerous ways, from conductivity to ion selectivity. The effects of these correlations on the solvent itself remain, however, much…
Motivated by the recent progress in cooling and trapping polar molecules, we present a simplified version of the rigorous contact pseudopotential for anisotropically-interacting polarized particles [A. Derevianko, Phys. Rev. A 67, 033607…
We present a brief review of the classical density functional theory of atomic and molecular fluids. We focus on the application of the theory to the determination of the solvation properties of arbitrary molecular solutes in arbitrary…