First-principles calculations of the adsorption of nitromethane and 1,1-diamino-2,2-dinitroethylene (FOX-7) molecules on the alpha-Al2O3(0001) surface

Article Abstract:

First-principles calculations based on density functional theory (DFT) and the generalized gradient approximation (GGA) were used to study the adsorption of nitromethane (NM) and 1,1-diamino-2,2-dinitroethylene (FOX-7) molecules on the basal plane of an alpha-Al2O3 crystal. Results indicate that both NM and FOX-7 molecules can adsorb nondissociatively on the surface with the most stable adsorption configurations parallel to the surface.

Cyclic Crude and Intermediate Manufacturing, Ethylene, Analysis, Methane, Electric properties

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First-principles calculations of the adsorption of nitromethane and 1,1-diamino-2,2-dinitroethylene (FOX-7) molecules and the A1(111) surface

Article Abstract:

The adsorption of nitromethane and 1,1-diamino-2,2-dinitroethylene molecules on the A1(111) surface is studied by using first-principles calculations that are based on spin-unrestricted density functional theory and the generalized gradient approximation. Determining the possible reaction mechanisms at the molecule--metallic-surface interface, is the main objective of the study.

All Other Basic Inorganic Chemical Manufacturing, Industrial inorganic chemicals, not elsewhere classified, Nitrogen Compounds, Observations, Chemistry, Physical and theoretical, Physical chemistry, Mechanical properties, Atomic properties

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Electrostatistics for exploring the nature of the hydrogen bonding in polyethlene oxide hydration

Article Abstract:

Standard density functional theory methods of eopographic features of electrostatic potential have been used to study the binding between water and models of poly (ethylene oxide). Similar theoretical methodologies will be applied to analyze the competitive interaction of water and PEO.

All Other Basic Organic Chemical Manufacturing, Industrial organic chemicals, not elsewhere classified, Ethylene Oxide, Hydrogen bonding, Hydrogen bonds, Electrostatics

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