Related papers: Hydration of polyelectrolytes studied by molecular…
A theoretical study of the structural and electronic properties of the chloride ion and water molecules in the first hydration shell is presented. The calculations are performed on an ensemble of configurations obtained from molecular…
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…
Similarly-charged polyelectrolytes are known to attract each other and aggregate into bundles when the charge density of the polymers exceeds a critical value that depends on the valency of the counterions. The dynamics of aggregation of…
We introduce a model gel system in which colloidal forces, structure, and rheology are measured by balancing the requirements of rheological and microscopy techniques with those of optical tweezers. Sterically stabilized poly(methyl…
We propose a generalisation of molecular density functional theory to describe inhomogeneous solvent mixture, with the objective of modelling electrolytic solutions. Two electrolytic models are presented, both within the HNC approximation.…
The results of molecular dynamics simulations of the properties of water in an aqueous ionic solution close to an interface with a model metallic electrode are described. In the simulations the electrode behaves as an ideally polarizable…
Controlling electrochemical reactivity requires a detailed understanding of the charging behavior and thermodynamics of the electrochemical interface. Experiments can independently probe the overall charge response of the electrochemical…
The organization of water molecules and ions between charged mineral surfaces determines the stability of colloidal suspensions and the strength of phase-separated particulate gels. In this article we assemble a density functional that…
Aqueous solid-liquid interfaces (SLI) are ubiquitous in nature and technology, often hosting molecular-level processes with macroscopic consequences. Molecular dynamics (MD) simulations offer a tool of choice to investigate interfacial…
We present mode-coupling equations for the description of the slow dynamics observed in supercooled molecular liquids close to the glass transition. The mode-coupling theory (MCT) originally formulated to study the slow relaxation in simple…
Polyelectrolyte gels are a very attractive class of actuation materials with remarkable electronic and mechanical properties with a great similarity to biological contractile tissues. They consist of a polymer network with ionizable groups…
We report here a molecular dynamics simulation study on water and aqueous LiCl solutions confined in 1.6 nm cylindrical pores of silica to investigate a dynamical cross-over, observed earlier experimentally, wherein LiCl slows down confined…
Combining the principal component analysis (PCA) of X-ray spectrum with MD simulations, we experimentally reveal the existence of three basic components in water. These components exhibit distinct structures, densities, and temperature…
Ion hydration and interfacial water play crucial roles in numerous phenomena ranging from biological to industrial systems. Although biologically relevant (and mostly smaller) ions have been studied extensively in this context, very little…
Magnetohydrodynamically induced interface instability in liquid metal batteries is analyzed. The batteries are represented by a simplified system in the form of a rectangular cell, in which strong vertical electric current flows through…
The precise arrangement of different chemical moieties in a polymer determines its thermophysical properties. How the sequence of moieties impacts the properties of a polymer is an outstanding problem in polymer science. Herein, we address…
Using density functional molecular dynamics simulations, we study the behavior of different hydrogen-oxygen compounds at megabar pressures and several thousands of degrees Kelvin where water has been predicted to occur in superionic form.…
Highly concentrated aqueous lithium chloride solutions were investigated by classical molecular dynamics (MD) and reverse Monte Carlo (RMC) simulations. At first MD calculations were carried out applying twenty-nine combinations of…
Adiabatic mixed quantum/classical molecular dynamics simulations were used to generate snapshots of the hydrated electron (e-) in liquid water at 300 K. Water cluster anions that include two complete solvation shells centered on the e- were…
Two types of high-strength composite hydrogels possessing the structure of interpenetrating polymer networks were synthesized via free-radical polymerization of acrylamide carried out straight within the matrix of plant or bacterial…