Related papers: Improved Desalination by Polymer Grafting
Graphene-based electric power generation that converts mechanical energy of flow of ionic droplets over the device surface into electricity has emerged as promising candidate for a blue-energy network. Yet the lack of a microscopic…
This study investigates the flow field induced by a surface dielectric barrier discharge (SDBD) system, known for its efficient pollution remediation of volatile organic compounds (VOCs). We aim to understand the flow dynamics that…
Precise control over the flow behavior of liquids is a critical problem and is demanding for multifaceted applications. Introducing surface-engineered nanoparticles into the liquid can tune the flow behavior. However, the extent of…
Polymer electrolytes are critical for safe, high-energy-density solid-state batteries, yet discovering candidates that balance high ionic conductivity with high transference numbers remains a significant challenge. In this work, we develop…
The use of graphene-based electrodes is burgeoning in a wide range of applications, including solar cells, light emitting diodes, touch screens, field-effect transistors, photodetectors, sensors and energy storage systems. The success of…
Polymer electrolytes are intensely investigated for use as solid electrolytes in next generation lithium-ion and lithium-metal batteries. However, little is known about the structural and dynamical properties of polymer electrolytes close…
Controlling the charge density in low-dimensional materials with an electrostatic potential is a powerful tool to explore and influence their electronic and optical properties. Conventional solid gates impose strict geometrical constraints…
In the effort to make 2D materials-based devices smaller, faster, and more efficient, it is important to control charge carrier at lengths approaching the nanometer scale. Traditional gating techniques based on capacitive coupling through a…
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…
It is known that silicon is an indirect band gap material, reducing its efficiency in photovoltaic applications. Using surface plasmons in metallic nanoparticles embedded in a solar cell has recently been proposed as a way to increase the…
Density functional theory (DFT) and many body perturbation theory at the G$_0$W$_0$ level are employed to study the electronic properties of polythiophene (PT) adsorbed on graphene surface. Analysis of charge density difference shows the…
We report a new Quantum Mechanical/Molecular Dynamics (QM/MD) simulation loop to model the coupling between the electron and atom dynamics in solid/liquid interfacial systems. The method can describe simultaneously both the quantum…
The behavior of polyelectrolytes between charged surfaces immersed in semi-dilute solutions is investigated theoretically. A continuum mean field approach is used for calculating numerically concentration profiles between two electrodes…
A novel concept of membrane process in thermal-driven system is proposed for water desalination. By means of molecular dynamics simulations, we show fast water transport through graphene galleries at a temperature gradient. Water molecules…
The ion distribution of electrolytes near interfaces with dielectric contrast has important consequences for electrochemical processes and many other applications. To date, most studies of such systems have focused on geometrically simple…
Emerging flexible and wearable technologies such as healthcare electronics and energy-harvest devices could be transformed by the unique properties of graphene. The vision for a graphene-driven industrial revolution is motivating intensive…
The influence of the chain degree of ionization on the adsorption of weak polyelectrolytes on neutral and on oppositely and likely charged surfaces is investigated for the first time, by means of Monte Carlo simulations with the mesoscopic…
Dielectric interfaces are crucial to the behavior of charged membranes, from graphene to synthetic and biological lipid bilayers. Understanding electrolyte behavior near these interfaces remains a challenge, especially in the case of rough…
Experiments using the Surface Force Apparatus (SFA) have found anomalously long-ranged interactions between charged surfaces in concentrated salt solutions. Ion clustering have been suggested as a possible origin of this behaviour. In this…
Macromolecules based on dendritic or hyperbranched polyelectrolytes have been emerging as high potential candidates for biomedical applications. Here we study the charge and solvation structure of dendritic polyglycerol sulphate (dPGS) of…