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We present a novel potential model for calculating the interaction between a molecule and a single graphene sheet. The dispersion/repulsion, induction, dipole-quadrupole, quadrupole-quadrupole interactions between a fluid molecule and a…
Metal intercalation in epitaxial graphene enables the emergence of proximity-induced superconductivity and modified quantum transport properties. However, systematic transport studies of intercalated graphene have been hindered by…
One of the hallmark properties of fluids is their shear viscosity which is, among other things, responsible for parabolic flow profiles through narrow channels. In recent years, there has been a growing number of observations of said flow…
The distribution of ions and their impact on the structure of electrolyte interfaces plays an important role in many applications. Interestingly, recent experimental studies have suggested the preferential accumulation of $SO_4^{2-}$ ions…
Graphite is a ubiquitous electrode material with particular promise for use in e.g., energy storage and desalination devices, but very little is known about the properties of the graphite-electrolyte double layer at technologically relevant…
Graphane is obtained by perfectly hydrogenating graphene. There exists an intermediate material, partially hydrogenated graphene (which we call \textit{hydrographene}), interpolating from pure graphene to pure graphane. It has various…
We show that strong coupling between graphene and the substrate is mitigated when 0.8 monolayer of Na is adsorbed and consolidated on top graphene-on-Ni(111). Specifically, the {\pi} state is partially restored near the K-point and the…
Motivated by recent experimental progress in preparing encapsulated graphene sheets with ultra-high mobilities up to room temperature, we present a theoretical study of dc transport in doped graphene in the hydrodynamic regime. By using the…
The interaction energy between a water molecule and graphitic structured clusters terminated by hydrogen atoms is analyzed by ab initio methods and decomposed into electrostatic, induction, Pauli repulsion, and correlation energy…
Here it is shown that graphene membranes that separate 2 gases at identical pressure are deflected by osmotic pressure. The osmotic pressure is a consequence of differences in gas permeation rates into a graphene enclosed cavity. The…
Semi-permeable membranes are important elements in water purification and energy generation applications, for which the atomic thickness and strength of graphene can enhance efficiency and permeation rate while maintaining good selectivity.…
The electrons in graphene for energies close to the Dirac point have been found to form strongly interacting fluid. Taking this fact into account we have extended previous work on the transport properties of graphene by taking into account…
Separation of salt ions from seawater using graphene oxide (GO) membrane is an emerging desalination method. Here, we investigate the dynamic behavior of water, sodium, and chloride ions inside GO membrane using a computational approach.…
Graphene, the one-atom-thick sp2 hybridized carbon crystal, displays unique electronic, structural and mechanical properties, which promise a large number of interesting applications in diverse high tech fields. Many of these applications…
The interaction between protons and graphene is attracting a large interest due to recent experiments showing that these charged species permeate through the 2D material following a low barrier (~ 0.8 eV) activated process. A possible…
The behavior of the TE and TM electromagnetic waves in graphene at the interface between two semi-infinite dielectric media is studied. The dramatic influence on the TE waves propagation even at very small changes in the optical contrast…
Based on density functional calculations, we demonstrate a significant difference in oxidation patterns between graphene and graphite and the formation of defects after oxidation. Step-by-step modeling demonstrates that oxidation of 80% of…
Graphynes are 2D porous structures deriving from graphene featuring triangular and regularly distributed subnanometer pores, which may be exploited to host small gaseous species. First principles adsorption energies of molecular hydrogen…
Graphene field effect transistors (G-FETs) have appeared as suitable candidates for sensing charges and have thus attracted large interest for ion and chemical detections. In particular, their high sensitivity, chemical robustness,…
Since its first isolation in 2004, graphene has been found to host a plethora of unusual electronic transport phenomena, making it a fascinating system for fundamental studies in condensed-matter physics as well as offering tremendous…