Related papers: Comparison between Free and Immobilized Ion Effect…
Using non-equilibrium molecular dynamics simulations and a coarse grained model of ionic liquids, we have investigated the impact that the shape and the intramolecular charge distribution of the ions have on the electrotuneable friction…
Inhomogeneity of ion correlation widely exists in many physicochemical, soft matter, and biological systems. Here, we apply the modified Gaussian renormalized fluctuation theory to study the classic example of the vapor-liquid interface of…
Effect of ionic solute on a near-critical binary aqueous mixture confined between charged walls with different adsorption preferences is considered within a simple density functional theory. For the near-critical system containing small…
We use Molecular Dynamics simulations to study attractive interactions and the underlying ionic correlations between parallel like-charged rods in the absence of additional salt. For a generic bulk system of rods we identify a reduction of…
An accurate description of electron-ion interactions in materials is crucial for our understanding of their equilibrium and non-equilibrium properties. Here, we assess the properties of frictional forces experienced by ions in…
Molecular dynamics simulations are used to study the occupancy and flow of water through nanotubes comprised of hydrophobic and hydrophilic atoms, which are arranged on a honeycomb lattice to mimic functionalized carbon nanotubes (CNTs). We…
Ions in water are important in biology, from molecules to organs. Classically, ions in water are treated as ideal noninteracting particles in a perfect gas. Excess free energy of ion was zero. Mathematics was not available to deal…
Using molecular dynamics simulations and methods of importance sampling, we study the thermodynamics and dynamics of sodium chloride in the aqueous premelting layer formed spontaneously at the interface between ice and its vapor. We uncover…
Through molecular dynamics simulations considering thermal vibration of surface atoms, ionic behaviors in concentrated NaCl solutions confined between discretely charged silicon surfaces have been investigated. The electric double layer…
Hydrophobic hydration at metal/water interfaces actively contributes to the energetics of electrochemical reactions, e.g. CO$_2$ and N$_2$ reduction, where small hydrophobic molecules are involved. In this work, constant applied potential…
We perform systematic molecular dynamics simulations of water confined between two nanoscale plates at T=300 K. We investigate the effect of pressure (-0.15 GPa <= P <= 0.2 GPa) and plate separation (0.4 nm <= d <= 1.6 nm) on the phase…
We study by molecular dynamics simulations the wetting/dewetting transition and the dependence of the free energy on distance between plates that contain both hydrophobic and hydrophilic particles. We show that dewetting and strength of…
The interactions of a hydrophilic surface with water can significantly influence the characteristics of the liquid water interface. In this manuscript, we explore this influence by studying the molecular structure of liquid water at a…
The interaction between surface patches of proteins with different surface properties has a vital role to play driving conformational changes of proteins in different salt solutions. We demonstrate the existence of ion-specific attractive…
We present a molecular dynamics study of the effects of confinement on the lubrication and flow properties of ionic liquids. We use a coarse-grained salt model description of ionic liquid as a lubricant confined between finite solid plates…
The dynamics of active colloids is very sensitive to the presence of boundaries and interfaces which therefore can be used to control their motion. Here we analyze the dynamics of active colloids adsorbed at a fluid-fluid interface. By…
We investigate the dynamics of water confined in soft ionic nano-assemblies, an issue critical for a general understanding of the multi-scale structure-function interplay in advanced materials. We focus in particular on hydrated…
We report a theoretical study of ion size effect on various properties in a soft nanochannel with pH-dependent charge density. We develop a free energy based mean-field theory taking into account ion size as well as pH-dependence of charged…
Ionic liquids constrained at interfaces or restricted in subnanometric pores are increasingly employed in modern technologies, including energy applications. Understanding the details of their behavior in these conditions is therefore…
Phase transitions in polar binary mixtures can be drastically altered even by a small amount of salt. This is because the preferential solvation strongly depends on the ambient composition. Together with a summary of our research in this…