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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
User Contributions:
Comment about this article or add new information about this topic:
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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
User Contributions:
Comment about this article or add new information about this topic:
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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
User Contributions:
Comment about this article or add new information about this topic:
- Abstracts: Ab initio molecular dynamics study of uracil in aqueous solution. Circular hydrogen bond networks on the surface of beta-ribofuranose in aqueous solution
- Abstracts: Preferential solvation stabilization for hydrophobic polymeric nanoparticle fabrication. Architecture of a biocompatible supramolecular material by supersaturation-driven fabrication of its fiber network
- Abstracts: Preferential solvation stabilization for hydrophobic polymeric nanoparticle fabrication. part 2 Interactions between a nonionic surfactant and hydrophobically modified 2-hydroxyethyl cellulose
- Abstracts: Effects of SWNT and metallic catalyst on hydrogen absorption/desorption performance of MgH2. Why H atom prefers the on-top site and alkali metals favor the middle hollow site on the basal plane of graphite
- Abstracts: Phenanthrenequinone adsorbed on Si(001): Geometries, electronic properties, and optical response. Nonequilibrium activated dissociative chemisorption: SiH(sub 4) on Si(100)