相关论文: Adding salt to expand voltage window of humid ioni…
We report Molecular Dynamics (MD) simulations of a generic hydrophobic nanopore connecting two reservoirs which are initially at different Na+ concentrations, as in a biological cell. The nanopore is impermeable to water under equilibrium…
Antagonistic salts are composed of hydrophilic and hydrophobic ions. In a mixture solvent (water-oil) such ion pairs are preferentially attracted to water or oil, giving rise to a coupling between the charge density and the composition.…
We develop a lattice-based Monte Carlo simulation method for charged mixtures capable of treating dielectric heterogeneities. Using this method, we study oil-water mixtures containing an antagonistic salt, with hydrophilic cations and…
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…
Ionic liquids have attracted a lot of research attention for their applications in novel optoelectronic structures and devices as an optical means of regulating electricity. Although the electro-optic effect of ionic liquids is mentioned in…
We present results of molecular dynamics simulations of strong, flexible polyelectrolyte chains in solution with added salt. The effect of added salt on the polyelectrolyte chain structure is fully treated for the first time as a function…
Molecular dynamics simulations at a constant electric potential are an essential tool to study electrochemical processes, providing microscopic information on the structural, thermodynamic, and dynamical properties. Despite the numerous…
Ionic Liquids (ILs) are organic molten salts characterized by the total absence of solvent. They show remarkable properties: low vapor pressure, high ionic conductivity, high chemical, thermal and electrochemical stability. These…
Surface-defect passivation is key to achieving high photoluminescence quantum yield in lead halide perovskite nanocrystals. However, in perovskite light-emitting diodes these surface ligands also have to enable balanced charge injection…
Quantum chemical calculations have been employed to investigate the solvation of lithium cations in ethylene carbonate/propylene carbonate and propylene carbonate/dimethyl carbonate mixed electrolytes. The impact of the presence of the…
The subtle interplay between critical phenomena and electrostatics is investigated by considering the effective force acting on two parallel walls confining a near-critical binary liquid mixture with added salt. The ion-solvent coupling can…
Ionic liquids, salts in the liquid state under ambient conditions, are of great interest as precision lubricants. Ionic liquids form layered structures at surfaces, yet it is not clear how this nano-structure relates to their lubrication…
We study the effect of salts on the thickness of wetting films on melting ice and interactions acting on CO$_2$ bubble near ice-water and vapor-water interfaces. Governing mechanisms are the Lifshitz and the double-layer interactions in the…
The solvation of charged, nanometer-sized spherical solutes in water, and the effective, solvent-induced force between two such solutes are investigated by constant temperature and pressure Molecular Dynamics simulations of model solutes…
The efficiency of nanopore-based polymer sensing devices depends on the fast capture of anionic polyelectrolytes by negatively charged pores. This requires the cancellation of the electrostatic barrier associated with repulsive polymer-pore…
The design and fabrication of extremely hydrate phobic Liquid Impregnated Surfaces (sometimes abbreviated as LIS) based on industrial material Aluminium Al6061 and industrially scalable low-cost method were carried out. A simple…
Surfaces are able to control physical-chemical processes in multi-component solution systems and, as such, find application in a wide range of technological devices. Understanding the structure, dynamics and thermodynamics of non-ideal…
We study the response of materials with nanoscale pores containing sodium chloride solutions, to cycles of relative humidity (RH). Compared to pure fluids, we show that these sorption isotherms display much wider hysteresis, with a shape…
Hydrophobic interactions are central to biological self-assembly and soft matter organization, yet their microscopic origins remain debated. A key hallmark is the strengthening of attraction between hydrophobic solutes with increasing…
Functoinal polymers can be used as electrolyte and binder materials in solid-state batteries. This often requires performance targets in terms of both transport and mechanical properties. In this work, a model ionic conductive polymer…