Related papers: Thermal decomposition of hydrated graphite oxide: …
Gallium oxide (Ga2O3) can be crystallized in several polymorphs exhibiting different physical properties. In this work, polymorphic structures consisting of the cubic defective spinel (gamma) film on the top of the monoclinic (beta)…
We discuss Molecular Dynamics (MD) computer simulations of tetracosane (C24H50) monolayer physisorbed onto a graphite surface. The alkane molecules are simulated with explicit hydrogens, and the graphite substrate is represented as an…
A quantum Monte Carlo approach, considering all the corrugation effects, was used to calculate the complete phase diagram of the second $^3$He layer adsorbed on graphite. We found that a first-layer triangular solid was in equilibrium with…
Two-dimensional (2D) materials offer a prospect of membranes that combine negligible gas permeability with high proton conductivity and could outperform the existing proton exchange membranes used in various applications including fuel…
Molecular dynamics simulations have been performed for CO2 capture and separation from CO2/N2/H2O gaseous mixtures in bilayer graphtriyne. The gas uptake capacity, permeability as well as selectivity of the layers were simulated based on an…
Transport properties of progressively reduced graphene oxide (GO) are described. Evolution of the electronic properties reveals that as-synthesized GO undergoes insulator-semiconductor-semi-metal transitions with reduction. The apparent…
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,…
Among the van der Waals heterostructures, graphene/h-BN heterostructure is an appropriate candidate for 2D nanoelectronic devices. In this paper, using non-equilibrium molecular dynamics simulation approach, heat transport in bilayer…
We report a computer simulation study of the glass transition for water. To mimic the difference between standard and hyperquenched glass, we generate glassy configurations with different cooling rates and calculate the $T$ dependence of…
In this paper, 6 different reduced graphene oxide (rGO) were prepared by a modified Hummers method and reduced by thermochemical methods. rGO materials were intentionally prepared to obtain different BET and thickness and oxygen content…
We investigate the structural damage of graphene underlying dielectrics (HfO2 and Al2O3) by remote plasma-enhanced atomic layer deposition (PE-ALD). Dielectric film is grown on bilayer graphene without inducing significant damage to the…
The understanding of the structural and thermal properties of membranes, low-dimensional flexible systems in a space of higher dimension, is pursued in many fields from string theory to chemistry and biology. The case of a two-dimensional…
To explore the potential of molecular gas treatment of freshly cut lithium foils in non-electrolyte based passivation of high energy-density Li anodes, density functional theory (DFT) has been used to study the decomposition of molecular…
The author reports an experimental study of electrical and thermal transport in reduced graphene oxide (RGO)/polystyrene (PS) composites. The electrical conductivity ($\sigma$) of RGO/PS composites with different RGO concentrations at room…
We show a general two-step method to grow hydroxide and oxide nanocrystals of the iron family elements (Ni, Co, Fe) on graphene with two degrees of oxidation. Drastically different nanocrystal growth behaviors were observed on low-oxidation…
We have used calculations based on density functional theory to investigate the energetics of hydrogen absorption in calcium-intercalated graphites. We focus particularly on the absorption energy and the stability of the hydrogenated…
Nanofluidics is pivotal in fundamental research and diverse applications, from water desalination to energy harvesting and biological analysis. Dynamically manipulating nanofluidic properties, such as diffusion and friction, presents an…
Efficient hydrogen storage in solid-state materials is essential for next-generation energy systems, yet achieving a high gravimetric capacity with optimal adsorption characteristics remains a critical challenge. Although Li-decorated…
Graphene-water interaction has been under scrutiny ever since graphene discovery and realization of its exceptional properties. Several computational and experimental reports exist that have tried to look into the interactions involved,…
Graphene nanochannels are relevant for their possible applications, as in water purification, and for the challenge of understanding how they change the properties of confined liquids. Here, we use all-atom molecular dynamics simulations to…