RESUMO
We report the three-phase (hydrate-liquid water-vapor) equilibrium conditions of the hydrogen-water binary system calculated with molecular dynamics simulations via the direct phase coexistence approach. A significant improvement of â¼10.5 K is obtained in the current study, over earlier simulation attempts, by using a combination of modifications related to the hydrogen model that include (i) hydrogen Lennard-Jones parameters that are a function of temperature and (ii) the water-guest energy interaction parameters optimized further by using the Lorentz-Berthelot combining rules, based on an improved description of the solubility of hydrogen in water.
Assuntos
Hidrogênio , Água , Simulação de Dinâmica Molecular , Temperatura , SolubilidadeRESUMO
Stoichoimetric graphene fluoride monolayers are obtained in a single step by the liquid-phase exfoliation of graphite fluoride with sulfolane. Comparative quantum-mechanical calculations reveal that graphene fluoride is the most thermodynamically stable of five studied hypothetical graphene derivatives; graphane, graphene fluoride, bromide, chloride, and iodide. The graphene fluoride is transformed into graphene via graphene iodide, a spontaneously decomposing intermediate. The calculated bandgaps of graphene halides vary from zero for graphene bromide to 3.1 eV for graphene fluoride. It is possible to design the electronic properties of such two-dimensional crystals.
Assuntos
Grafite/química , Microscopia Eletrônica de TransmissãoRESUMO
Graphene sheets derived from dispersion of graphite in pyridine were functionalised by the 1,3 dipolar cycloaddition of azomethine ylide. The organically modified graphene sheets are easily dispersible in polar organic solvents and water, and they are extensively characterised using several spectroscopic and microscopy techniques.