Related papers: Explicit Solvent Effects on Macromolecular Interac…
We show that classical molecular density functional theory (MDFT), here in the homogeneous reference fluid approximation in which the functional is inferred from the properties of the bulk solvent, is a powerful new tool to study, at a…
Recent studies suggest that cosolute mixtures may exert significant non-additive effects upon protein stability. The corresponding liquid-vapor interfaces may provide useful insight into these non-additive effects. Accordingly, in this work…
Liquid structure at solid-liquid interfaces is critical for many natural and engineered processes ranging from biological signal transduction to electrochemical energy conversion. Advanced experimental and computational methods have…
The solid-liquid phase-diagram of charge-stabilized colloidal suspensions is calculated using a technique that combines a continuous Poisson-Boltzmann description for the microscopic electrolyte ions with a molecular-dynamics simulation for…
Contrary to existing theoretical models, experimental evidence points out that electroporation (membrane defect formation under external electric fields) starts to occur within the range of transmembrane voltages that cells may routinely…
This paper presents the first implementation of a coupling between advanced wave function theories and molecular density functional theory (MDFT). This method enables the modeling of solvent effect into quantum mechanical (QM) calculations…
We analyze the depletion interaction between two hard colloids in a hard--sphere solvent and pay special attention to the limit of large size ratio between colloids and solvent particles which is governed by the well--known Derjaguin…
Implicit solvation is an effective, highly coarse-grained approach in atomic-scale simulations to account for a surrounding liquid electrolyte on the level of a continuous polarizable medium. Originating in molecular chemistry with finite…
We use a simple generic model to study the desorption of atoms from a solid surface in contact with a liquid, by using a combination of Monte Carlo and molecular dynamics simulations. The behavior of the system depends on two parameters:…
Using computer simulations of two charged colloidal spheres with their counterions in a hard sphere solvent, we show that the granular nature of the solvent significantly influences the effective colloidal interaction. For divalent…
The structure of polar liquids and electrolytic solutions, such as water and aqueous electrolytes, at interfaces underlies numerous phenomena in physics, chemistry, biology, and engineering. In this work, we develop a continuum theory that…
Multivalent interactions between deformable mesoscopic units are ubiquitous in biology, where membrane macromolecules mediate the interactions between neighbouring living cells and between cells and solid substrates. Lately, analogous…
Understanding how electric fields destabilize biological membranes is important for electroporation-based technologies and bioelectronic interfaces. However, theoretical descriptions of this phenomenon remain fragmented. Existing theories…
We study the effect of surfactant on the pairwise interactions of drops in an applied uniform DC electric field using a combination of numerical simulations based on a boundary integral formulation and an analytical theory assuming small…
It is known that ab initio molecular dynamics (AIMD) simulations of liquid water, based on the generalized gradient approximation (GGA) to density functional theory (DFT), yield structural and diffusive properties in reasonable agreement…
Using computer simulations, the electrophoretic motion of a positively charged colloid (macroion) in an electrolyte solution is studied in the framework of the primitive model. Hydrodynamic interactions are fully taken into account by…
Near-critical binary mixtures containing ions and confined between two charged and selective surfaces are studied within a Landau-Ginzburg theory extended to include electrostatic interactions. Charge density profiles and the effective…
Intermolecular forces are modeled by means of a modified Lennard-Jones potential, introducing a distance of minimum approach, and the effect of intermolecular interactions is accounted for with a self consistent field of the Vlasov type. A…
We study the effective interaction mediated by strongly coupled Coulomb fluids between dielectric surfaces carrying quenched, random monopolar charges with equal mean and variance, both when the Coulomb fluid consists only of mobile…
The influence of a chemically or electrically heterogeneous distribution of interaction sites at a planar substrate on the number density of an adjacent fluid is studied by means of classical density functional theory (DFT). In the case of…