Effect of expanded graphite lattice graphite nanofibers on hydrogen storage

Article Abstract:

A graphite exfoliation technique, using intercalation as a concentrated sulfuric/nitric acid mixture followed by a thermal shock, has a herringbone graphite nanofiber (GNF). The exfoliated GNF retains the overall nanosized dimensions of the original GMF, with the exfoliation temperature determining the degree of induced defects, lattice expansion, and resulting microstructure.

Analysis, Lattice dynamics, Nanotechnology, Clathrate compounds

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Ab initio molecular dynamics study of heterogeneous oxidation of graphite by means of gas-phase nitric acid

Article Abstract:

The interaction between gas-phase nitric acid and the graphite surface is taken as a simple model of interactions occurring at the surface of atmospheric soot particles. It is noted that with the new metadynamics method, the interaction between the graphite surface and the nitric acid molecule is slightly repulsive in the absence of functionalities.

Nitric Acid, Nitrogenous Fertilizer Manufacturing, Nitrogenous fertilizers

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Topological defects and bulk melting of hexagonal ice

Article Abstract:

Classical molecular dynamics combined with the recently developed metadynamics method are used to study the process of bulk melting in hexagonal ice. The simulations show that bulk melting is mediated by the formation of topological defects, which preserve the coordination of the tetrahedral network.

Ice crystals

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