Related papers: Improved Desalination by Polymer Grafting
The remarkably low experimental values of the capacitance data of carbon based materials in contact with water solvent needs to be explained from a microscopic theory in order to optimize the efficiency of these materials. We show that this…
Block iterative methods are extremely important as smoothers for multigrid methods, as preconditioners for Krylov methods, and as solvers for diagonally dominant linear systems. Developing robust and efficient algorithms suitable for…
Force field have for decades proven to be an indispensable tool for molecular simulations which are out of reach for ab-initio methods. Recent efforts to improve the accuracy of these simulations have focused on the inclusion of many-body…
Ion channels play a key role in regulating cell behavior and in electrical signaling. In these settings, polar and charged functional groups -- as well as protein response -- compensate for dehydration in an ion-dependent way, giving rise…
Interlayer space in graphite is impermeable to ions and molecules, including protons. Its controlled expansion would find several applications in desalination, gas purification, high-density batteries, etc. In the past, metal intercalation…
We propose a "DFT+dispersion" treatment which avoids double counting of dispersion terms by deriving the dispersion-free density functional theory (DFT) interaction energy and combining it with DFT-based dispersion. The formalism involves…
We investigate the transport and adsorption of solutes within graded porous filters characterised by a spatially varying microstructure. While classical homogenisation theory typically assumes periodic media, we employ the method of…
We explore, using the recently developed efficient Monte Carlo simulation method, the interaction of an anionic polyelectrolyte solution with a like-charged dielectric surface. In addition to polyions, the solution also contains salt with…
The depletion interactions between two colloidal plates or between two colloidal spheres, induced by interacting polymers in a good solvent, are calculated theoretically and by computer simulations. A simple analytical theory is shown to be…
Delamination is one of the major concerns for carbon fiber reinforced polymer (CFRP) composites. Improving fracture toughness reduces delamination and allows for the creation of multifunctional CFRP. In this study, polyaniline (PANI) coated…
Spatially-resolved organic functionalization of monolayer graphene is successfully achieved by combining low-energy electron beam irradiation with 1,3-dipolar cycloaddition of azomethine ylide. Indeed, the modification of the graphene…
All solid state Li-ion batteries employing metallic lithium as an anode offer higher energy densities while also being safer than conventional liquid electrolyte based Li-ion batteries. However, the growth of tiny filaments of lithium…
The mechanical integrity of composite materials depends primarily on the interface strength and the defect density of the reinforcement which is the provider of enhanced strength and stiffness. In the case of graphene/ polymer…
The development of scalable techniques to make 2D material heterostructures is a major obstacle that needs to be overcome before these materials can be implemented in device technologies industrially. Electrodeposition is an industrially…
It is shown that surface conduction can stabilize electrodeposition in random, charged porous media at high rates, above the diffusion-limited current. After linear sweep voltammetry and impedance spectroscopy, copper electrodeposits are…
Electrical and electrochemical processes in a bioactive soda-lime phosphosilicate glasses and in a bioabsorbable soda-lime phosphate glass during thermal poling were studied by means of thermally stimulated depolarization current…
Polymer-grafted nanoparticles (PGNPs) can provide property profiles than cannot be obtained individually by polymers or nanoparticles (NPs). Here, we have studied the mixing--demixing transition of symmetric copolymer melts of…
We present extensive calculations of the optical and plasmonic properties of a graphene sheet carrying a dc current. By calculating analytically the density-density response function of current-carrying states at finite temperature, we…
Study of the dephasing in electronic systems is not only important for probing the nature of their ground states, but also crucial to harnessing the quantum coherence for information processing. In contrast to well-studied conventional…
The transport of deformable particles through porous media underlies a wealth of applications ranging from filtration to oil recovery to the transport and spreading of biological agents. Using direct numerical simulations, we analyze the…