Related papers: Computational studies for reduced graphene oxide i…
We demonstrate that graphene coating can provide an efficient protection from oxidation by posing a high energy barrier to the path of oxygen atom, which could have penetrated from the top of graphene to the reactive surface underneath.…
Using gamma radiation and volumetric analysis of desorbed gas, hydrogen gas bonding sites have been created and detected in select materials. Desorption of hydrogen was followed over a benign temperature-pressure range. The extent of active…
Two different types of experiments were performed. In the first experiment, we studied the low-temperature condensation of vaporized graphite inside bulk liquid helium, while in the second experiment, we studied the condensation of single…
The results of X-ray photoemission (XPS) and valence bands spectroscopy, optically stimulated electron emission (OSEE) measurements and density functional theory based modeling of graphene oxide (GO) placed on Cu via an electrophoretic…
In the present work we compare reliability of several most widely used reduced detailed chemical kinetic schemes for hydrogen-air and hydrogen-oxygen combustible mixtures. The validation of the schemes includes detailed analysis of 0D and…
Graphene layers are stable, hard, and relatively inert. We study how tensile stress affects $\sigma$ and $\pi$ bonds and the resulting change in the chemical activity. Stress affects more strongly $\pi$ bonds that can become chemically…
This study investigates the prospect of using reduced graphene oxide encapsulated between thin wood membranes as a composite filter for water filtration. Graphene oxide (GO) with a volume range of 0.2 to 0.5 mL was deposited on a 95 mm2…
During the last decade, an increasing importance has been given to the feedback of mechanical stresses on the chemical diffusion and, further, on corrosion. Many works point the active role of stresses on the material ageing especially on…
We review recent results from computer simulation studies of polymer glasses, from chain dynamics around the glass transition temperature Tg to the mechanical behaviour below Tg. These results clearly show that modern computer simulations…
The possible formation of oxides or thin oxide films (surface oxides) on late transition metal surfaces is recently being recognized as an essential ingredient when aiming to understand catalytic oxidation reactions under technologically…
Graphene oxide (GO) is widely used in different applications, however once release into the environment it can change its structure and affect the transport of important contaminants such as arsenic. In this work we show that UV radiation,…
We demonstrate the high stability of simulated graphene hyperbolic pseudospheres under large externally imposed deformations and high temperature annealing. Hyperbolic pseudospheres are produced in a two-step Molecular Dynamics simulation…
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 most popular way to produce graphene nowadays is chemical vapor deposition, where, surprisingly, H$_2$ gas is routinely supplied even though it is a byproduct itself. In this study, by identifying dominant growing pathways via…
Phase I of hydrogen has several peculiarities. Despite having a close-packed crystal structure, it is less dense than either the low temperature Phase II or the liquid phase. At high pressure, it transforms into either phase III or IV,…
We introduce an efficient scheme for the molecular dynamics of electronic systems by means of quantum Monte Carlo. The evaluation of the (Born-Oppenheimer) forces acting on the ionic positions is achieved by two main ingredients: i) the…
Most popular atomically thin carbon material, called graphene, has got no band gap and this particular property of graphene makes it less useful from the aspect of nanoscale transistor devices. The band gap can be introduced in the graphene…
As impermeable to gas molecules and at the same time transparent to high-energy ions, graphene has been suggested as a window material for separating a high-vacuum ion beam system from targets kept at ambient conditions. However,…
We present hydrodynamical simulations of the formation of galaxies in the mass range 10^9 - 10^13 solar masses, with the focus on the efficiency of gas cooling. The effect of a background UV radiation field, and the effect of metal…
Fast slip flow was reported for water inside the interlayer gallery between graphene layers or carbon nanotubes. We report here that this flow rate enhancement (over two orders) breaks down with the presence of chemical functionalization…