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Your search keyword '"Padua, Agilio A.H."' showing total 3 results
Start Over Author "Padua, Agilio A.H." Topic chemistry, physical and theoretical -- research
3 results on '"Padua, Agilio A.H."'

1. Interactions of carbon dioxide with liquid fluorocarbons

Author

Costa Gomes, Margarida F. and Padua, Agilio A.H.

Subjects
Chemical reactions -- Research, Chemistry, Physical and theoretical -- Research, Fluorocarbons -- Research, Fluorocarbons -- Chemical properties, Carbon dioxide -- Research, Carbon dioxide -- Chemical properties, Chemicals, plastics and rubber industries
Abstract

The structural details of the liquid fluorocarbon and hydrocarbon phases and the role of electrostatics in the interactions of CO2 with those liquids are presented. This analysis permits the molecular interpretation of the experimental fact that the fluorocarbon solvents always dissolve larger amounts of a particular gas than the equivalent hydrogencarbons, but fails to explain the differences between the solubility of oxygen and carbon dioxide in a fluorinated liquid.

Published
2003

2. Torsion energy profiles and force fields derived from ab initio calculations for simulations of hydrocarbon-fluorocarbon diblocks and perfluoroalkylbromides

Author

Padua, Agilio A.H.

Subjects
Fluorocarbons -- Research, Fluorocarbons -- Atomic properties, Hydrocarbons -- Research, Hydrocarbons -- Atomic properties, Chemistry, Physical and theoretical -- Research, Chemicals, plastics and rubber industries
Abstract

Torsional potential energy profiles for two classes of substituted perfluoroalkanes-hydrocarbon-fluorocarbon diblocks and 1-bromoperfluorolakes-are calculated ab initio by incorporating correlation effects and using flexible basis sets. Dihedral angle functions for use in molecular simulations are derived from the quantum mechanical profiles.

Published
2002

3. Perfluoroalkanes in water: Experimental Henry's law coefficients for hexafluoroethane and computer simulations for tetrafluoromethane and hexafluoroethane

Author

Bonifacio, Rui P., Padua, Agilio A.H., and Gomes, Margardia F. Costa

Subjects
Water -- Thermal properties, Water -- Mechanical properties, Ethanes -- Thermal properties, Ethanes -- Mechanical properties, Alkanes -- Thermal properties, Alkanes -- Mechanical properties, Chemistry, Physical and theoretical -- Research, Chemicals, plastics and rubber industries
Abstract

A high-precision apparatus based on an extraction method is used to measure the solubility of hexafluoroethane in water in the temperature range of 287-328 K at pressures close to atmospheric. The experimental data are used to calculate Henry's law coefficients H(sub 2,1)(p1(super sat, T), whose temperature dependence is represented by appropriate correlations.

Published
2001

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