Characterization of various phases of ice on the basis of the charge density

Article Abstract:

Results illustrate that total charge density distributions, changes in the intermolecular bonding, and proton ordering occur within the different phases of ice from low- to high-pressure conditions. Data also include properties of novel intermolecular oxygen-oxygen bonding in ice to explain occurrence of different phases of ice.

United Kingdom, Statistical Data Included, Intermolecular forces, Ice crystals

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Hydrogen bonding of methanol in supercritical C[O.sub.2]: comparison between [super 1]H NMR spectroscopic data and molecular simulations results

Article Abstract:

A simple molecular force field model for methanol is reparameterized for describing the vapor-liquid equilibria of pure methanol. The studies have shown that the molecular models of the simple type cannot only describe thermodynamic properties but also structural effects of hydrogen bonding in solutions.

Usage, Nuclear magnetic resonance spectroscopy, Chemical thermodynamics

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Modeling soot and its functionalization under atmospheric or combustion conditions by density functional theory within molecular (polycyclic-aromatic-hydrocarbon-like) and periodic methodologies

Article Abstract:

The properties of the interaction of hydrogens and nitrogens with the model systems are examined. An appropriate description of the atmospheric or combustion gas - solid interactions by which functionalization reactions can occur is provided.

Combustion gases, Chemical properties

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