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Chemicals, plastics and rubber industries

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Molecular origin of anticooperativity in hydrophobic association

Article Abstract:

The potential of mean force for the formation of a dimer and trimers of methane molecules in three specific configurations in explicit water to explain multibody effects in hydrophobic association on a molecular level. Cooperativity was observed which was manifested as a reduction of the height of the desolvation barrier for the trimer in isosceles triangle geometry, however anticooperativity was observed for linear trimers.

Author: Czaplewski, Cezary, Scheraga, Harold A., Ripoll, Daniel R., Liwo, Adam
Publisher: American Chemical Society
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
Methane, Optical properties, Dimer acids

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Potential of mean force of hydrophobic association: dependence on solute size

Article Abstract:

The potentials of mean force (PMFs) are determined for systems that have involved the formation of nonpolar dimers composed of methane, ethane, propane, isobutane and neopentane, respectively, in water, by using the TIP3P water model and in vacuo. It is shown that the neopentane dimer is too small to be treated as a macroscopic hydrophobic object.

Author: Czaplewski, Cezary, Scheraga, Harold A., Liwo, Adam, Oldziej, Stanislaw, Makowski, Mariusz, Sobolewski, Emil
Publisher: American Chemical Society
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
Natural Gas Liquid Extraction, Natural gas liquids, Industrial Organic Chemicals, Cyclic Crude and Intermediate Manufacturing, Isobutane, Pentanes, Usage, Ethanes, Ethane, Pentane

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Reply to 'comment on 'molecular origin on anticooperativity in hydrophobic association'

Article Abstract:

The clarifications for the inconsistency in the results obtained for the molecular origin on anticooperativity in hydrophobic association is presented.

Author: Czaplewski, Cezary, Scheraga, Harold A., Ripoll, Daniel R., Liwo, Adam, Kalinowski, Sebastian
Publisher: American Chemical Society
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
Science & research, New York, Research, Analysis, Molecular structure

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Subjects list: Chemical properties, Hydrophobic effect
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