On the mean field treatment of attractive interactions in nonuniform simple fluids
Article Abstract:
A study was conducted to investigate the thermodynamic and structural properties of a Lennard-Jones liquid at a state very close to the triple point as the radius of a hard sphere solute is varied. The result reveals that the oscillatory profiles arise for small, molecular sized radii, where as for large radii smooth interfaces with a drying layer of low vapor density near the solute are seen.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2001
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First-principles calculation of the (super 17)O NMR parameters of a calcium aluminosilicate glass
Article Abstract:
The (super 17)O NMR parameters of an amorphous calcium aluminisilicate (CAS) is computed from first-principles. The atomic coordinates of a CAS glass of composition (CaO)0.21(Al2O3)0.12(SiO2)0.67 were obtained by quenching a liquid to room temperature by the means of ab initio molecular-dynamics simulations of the Car-Parrinello type.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
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