Related papers: Ion Specificity and Micellization of Ionic Surfact…
In this article we address the three-dimensional modeling and simulation of biological ion channels using a continuum-based approach. Our multi-physics formulation self-consistently combines, to the best of our knowledge for the first time,…
We present a hydrodynamic theory describing pair diffusion in systems with periodic boundary conditions, thereby generalizing earlier work on self-diffusion [D\"unweg and Kremer, J. Chem. Phys. 1993, 99, 6983-6997; Yeh and Hummer, J. Phys.…
Hypothesis:Diffusion in confinement is an important fundamental problem with significant implications for applications of supported liquid phases. However, resolving the spatially dependent diffusion coefficient, parallel and perpendicular…
Binary magnetic square lattice Ising system with nearest neighbour interactions were simulated using the Monte Carlo technique. Two types of ions were randomly distributed on the lattice sites, one type interacting ferromagnetic and the…
Within the framework of a functional integral formalism incorporating ionic charge and hard-core (HC) interactions on an equal footing, we formulate a unified theory of equilibrium thermodynamics and ion association in charged solutions.…
Lithium chloride LiCl is widely used as a prototype system to study the strongly dissociated 1-1 electrolyte solution. Here, we combined experimental measurements and classical molecular dynamics simulations to study the ion conduction in…
We argue that the kosmotropes remain strongly hydrated in the vicinity of a hydrophobic surface, while the chaotropes lose their hydration shell and can become adsorbed to the interface. The mechanism of adsorption is still a subject of…
Large-scale Monte Carlo simulations of a phase-separating colloid-polymer mixture are performed and compared to recent experiments. The approach is based on effective interaction potentials in which the central monomers of self-avoiding…
We study the ionic distribution near a charged surface. A new method for performing Monte Carlo simulations in this geometry is discussed. A theory is then presented that allows us to accurately reproduce the density profiles obtained in…
Ionic liquids have generated interest in applications as lubricants and as additives to conventional lubricants due to their unique physical properties. In these applications, the liquid thin film can be subjected simultaneously to…
We show that the interaction of an oil-dispersed colloidal particle with an oil-water interface is highly tunable from attractive to repulsive, either by varying the sign of the colloidal charge via charge regulation, or by varying the…
Molecular dynamics simulations to study the behaviour of anionic (Sodium Dodecylsulfate, SDS) and nonionic (Monooleate of Sorbitan, SPAN80) surfactants close to a SiO$_{2}$ (silicon dioxide) surface were carried out. Simulations showed that…
Monte Carlo simulation studies of reverse micelles of an anionic surfactant, sodium AOT, in a non-polar solvent provide strong evidence that, in the absence of water, these clusters are charge ordered polyhedral shells. The stabilizing…
The aggregation of clay particles in aqueous solution is a ubiquitous everyday process of broad environmental and technological importance. However, it is poorly understood at the all-important atomistic level since it depends on a complex…
We use Monte Carlo simulations to examine the simplest model of an ionic liquid, called the restricted primitive model, at a metal surface. We find that at moderately low temperatures the capacitance of the metal/ionic liquid interface is…
The formation of self assembled structures such as micelles has been intensively studied and is well understood. The ability of a solution of amphiphilic molecules to develop micelles is depending on the concentration and characterized by…
We investigate the aggregation of amphiphilic molecules by adapting the two-state Muller-Lee-Graziano model for water, in which a solvent-induced hydrophobic interaction is included implicitly. We study the formation of various types of…
Ionic transport in solid electrolytes can often be approximated as ions performing a sequence of hops between distinct lattice sites. If these hops are uncorrelated, quantitative relationships can be derived that connect microscopic hopping…
Ionic liquids constitute a fast growing class of compounds finding multiple applications in science and technology. Morpholinium-based ionic liquids (MBILs) and their mixtures with polar molecular co-solvents are interesting as sustainable…
Ionic microgel particles are intriguing systems in which the properties of thermo-responsive polymeric colloids are enriched by the presence of charged groups. In order to rationalize their properties and predict the behaviour of microgel…