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Chemicals, plastics and rubber industries

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Quantum chemical semiempirical approach to the structural and thermodynamic characteristics of fluoroalkanols at the air/water interface

Article Abstract:

The study calculated the framework of PM3 molecular orbital approximation the thermodynamic function characteristics of the formation and geometrical structure of monomers, dimers, trimers, and tetramers of fluoroalkanols. It concluded that fluoroalkanol monomers posses a helical structure with an average backbone torsion angle equal to 162 degree, which implies optical activity of these molecules and the existence of two types of dimers, dimers with equal and opposite directions of helixes winding.

Author: Vollhardt, D., Fainerman, V.B., Vysotsky, Yu B., Bryantsev, V.S., Boldyreva, F.L.
Publisher: American Chemical Society
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
All Other Basic Organic Chemical Manufacturing, Methanol, Chemical properties, Molecular orbitals

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Effect of the hydroxyl group position on the phase behavior of hydroxyoctadecanoic acid monolayers at the air/water interface

Article Abstract:

The thermodynamic behavior and the structure features of hydroxyctadecanoic acid monolayers, which are largely affected by the position of the hydroxyl group in the alkyl chain are discussed. In combination with the GIXD experimental data it is possible to draw conclusions on the orientation of the molecules in the different monolayer states and their changes at the main phase transition.

Author: Vollhardt, D., Fainerman, V.B.
Publisher: American Chemical Society
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
Structure, Hydroxy acids

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Phase transitions in adsorption layers at the water/hexane interface

Article Abstract:

Data from literature, interpreted in terms of phase transitions in the adsorption later, are analyzed with a developed thermodynamic model that considers the formation of small aggregates or larger clysters at the interface. It is shown that an interfacial phase would require a change in the interfacial tensions isotherm opposite to that observed experimentally.

Author: Fainerman, V.B., Reinhard, Miller
Publisher: American Chemical Society
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2000
Industrial Organic Chemicals, Cyclic Crude and Intermediate Manufacturing, Hexane, Observations, Water chemistry

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Subjects list: Research, Thermodynamics
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