相关论文: Thermal decomposition of hydrated graphite oxide: …

We study the structural and thermodynamic properties of bilayer graphene, a prototype two-layer membrane, by means of Monte Carlo simulations based on the empirical bond order potential LCBOPII. We present the temperature dependence of…

Graphene is a fascinating 2D material that is being widely investigated for use in electronic devices due to its unique electronic and materials properties. Also, because of its high thermal stability and inertness, it is considered a…

CO$_2$ capture using carbon-based materials, particularly graphene and graphene-like materials, is a promising strategy to deal with CO$_2$ emissions. However, significant gaps remain in our understanding of the molecular-level interaction…

Mechanical exfoliation of a graphite surface with an adhesive nanoasperity is studied under different temperatures ranging from 298 K to 2 K using classical molecular dynamics. Two types of the interlayer interaction are investigated. For a…

We describe the phase diagram of amorphous solid water by performing molecular dynamics simulations. Our simulations follow different paths in the phase diagram: isothermal compression/decompression, isochoric cooling/heating and isobaric…

On-chip integration of two-dimensional (2D) materials with unique structures and distinctive properties endow integrated devices with new functionalities and improved performance. With a high flexibility in modifying its properties and a…

We utilized the momentum transfer(Q)-dependence of Quasi-Elastic Neutron Scattering (QENS) to reveal the dynamics of water and ethanol confined in Graphene Oxide (GO) powder or membranes at different temperatures and in different…

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,…

In this paper we report: the use of GO in aqueous solution as a gate dielectric material, its application to a MOS transistor based on organic semiconductor and the use of paper as substrate material.

We demonstrate the temperature-mediated and completely reversible process of desorption-readsorption of water on a few layers of epitaxial graphene on a 4H-SiC(0001) substrate. We show that under ambient conditions water forms solid…

Developing 'smart' membranes that allow precise and reversible control of molecular permeation using external stimuli would be of intense interest for many areas of science: from physics and chemistry to life-sciences. In particular,…

The wettability of monolayer and multilayer graphene remains a topic of longstanding debate. Here, we combined first-principles molecular dynamics simulations accelerated with the atomic cluster expansion machine learning interatomic…

We used a molecular dynamics simulation with the modified Brenner reactive empirical bond order potential to investigate the erosion of a graphite surface due to the incidence of hydrogen, deuterium, and tritium atoms. Incident particles…

We combine two first-principles computer simulation techniques, path integral Monte-Carlo and density functional theory molecular dynamics, to determine the equation of state of magnesium oxide in the regime of warm dense matter, with…

Water inside the low dimensional carbon structures has been considered seriously owing to fundamental interest in its flow and structures as well as its practical impact. Recently, the anomalous perfect penetration of water through graphene…

We present the results of molecular dynamics (MD) studies of hexane physisorbed onto graphite for eight coverages in the range $0.875 \le \rho \le 1.05$ (in units of monolayers). At low temperatures the adsorbate molecules form a uniaxially…

The integration of high-k oxide on graphene using atomic layer deposition requires an electrically reliable buffer layer. In this study, Y was selected as the buffer layer due to the highest oxidation ability in rare earth elements and…

With the technology of artificial defects creating, we can tune the band structure and transport properties of many two-dimensional (2D) layered materials. One prototype materials system is the antidoted graphene sheet, where periodical…

We theoretically investigate glass transition behaviors of the glassy graphene in a wide range of temperature, where this amorphous graphene is described as a hard-sphere fluid. The dynamic arrest of a particle is assumingly caused by…

Rapid and controllable reduction of graphene oxide (GO) remains a critical challenge for realizing its full technological potential. Here, we report efficient reduction of GO by a synergistic electron-beam-assisted single-pulse…