相关论文: Computational studies for reduced graphene oxide i…
Hybrid systems composed of the reduced graphene oxide-supported platinum and multiwall carbon nanotubes-supported iridium (both noble metals utilized at low loadings on the level of 15 and < 5 microg cm-2, respectively) have been considered…
In rarefied atmospheric environments, where continuum fluid dynamics breaks down, aerodynamic drag is governed by gas-surface momentum exchange, making surface structure and chemistry key design knobs. Using molecular dynamics simulations,…
Chemistry occurring at or near the surfaces of aqueous droplets and thin films in the atmosphere influences air quality and climate. Molecular dynamics simulations are becoming increasingly useful for gaining atomic-scale insight into the…
Energy barrier of oxygen molecule dissociation on carbon nanotube or graphene with different types of nitrogen doping is investigated using density functional theory. The results show that the energy barriers can be reduced efficiently by…
The chemical dynamics scene is the most important application of computer simulation. We show that electrons jump between potential holes of different depths (new molecular orbits, hybrid atomic orbits with different energies) under the…
Electronic properties of graphene oxides enriched by the strong chemical bondings are investigated using first-principle calculations. They are very sensitive to the changes in the number of graphene layer, stacking configuration, and…
Graphene is an intriguing material with properties that are distinct from those of other graphitic systems. The first samples of pristine graphene were obtained by peeling off and epitaxial growth. Recently, the chemical reduction of…
Mirroring their role in electrical and optical physics, two-dimensional crystals are emerging as novel platforms for fluid separations and water desalination, which are hydrodynamic processes that occur in nanoscale environments. For…
Quantum molecular dynamic simulations are introduced to study the shock compressed oxygen. The principal Hugoniot points derived from the equation of state agree well with the available experimental data. With the increase of pressure,…
While doping and defects are often considered detrimental to material performance, at the nanoscale, modifications are needed to create novel properties beneficial for device applications. In this work, we focus on optimizing graphene as a…
A degenerate pump--probe technique is used to investigate the non equilibrium carrier dynamics in multi--layer graphene. Two distinctly different dynamics of the carrier relaxation are observed. A fast relaxation ($\sim 50$ fs) of the…
We run molecular dynamics simulations of folded graphene sheets and present a procedure to measure the sliding friction in these systems based on the rate of decay of a damped-harmonic oscillator. This procedure allowed us to study the…
We report macroscopic sheets of highly conductive bilayer graphene with exceptionally high hole concentrations of ~ $10^{15}$ $cm^{-2}$ and unprecedented sheet resistances of 20-25 {\Omega} per square over macroscopic scales, and obtained…
Recent studies on graphene hydrogenation processes showed that hydrogenation occurs via island growing domains, however how the substrate can affect the hydrogenation dynamics and/or pattern formation has not been yet properly investigated.…
Evidence is accumulating for the crucial role of a solid's free electrons in the dynamics of solid-liquid interfaces. Liquids induce electronic polarization and drive electric currents as they flow; electronic excitations, in turn,…
Hydrogen plays an important role in driving decarbonization within the current global energy landscape. As hydrogen infrastructures rapidly expand beyond their traditional applications, there is a need for comprehensive safety practices,…
The oxidation of NO molecules on epoxy-functionalized highly oriented pyrolytic graphite, thermalized at 300 K, was studied by means of ab initio molecular dynamics (AIMD) calculations. Four collision energies and two different orientations…
The application of solution-processable graphene oxide (GO) as hole injection layer in organic light-emitting diodes (OLEDs) is demonstrated. High luminance of over 53,000 cd m-2 is obtained at only 10 V. The results will unlock a route of…
We investigate the effect of pressure, temperature and acidity on the composition of water-rich carbon-bearing fluids at thermodynamic conditions that correspond to the Earth's deep Crust and Upper Mantle. Our first-principles molecular…
Molecular hydrogen in the bulk of graphite has been studied by path-integral molecular dynamics simulations. Finite-temperature properties of H_2 molecules adsorbed between graphite layers were analyzed in the temperature range from 300 to…