Examination of chain length effects on the solubility of alkanes in near-critical and supercritical aqueous solutions
Article Abstract:
Molecular dynamics simulations of infinitely dilute aqueous solutions of butane and octane were conducted in both the subcritical and supercritical regions. The reverse trends in the Henry's constant for increasing alkane chain lengths in the near supercritical region is suggested to be caused by the diminishing of hydrogen bonding structure with increasing isobaric temperature.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2001
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Anomalies in the solubility of alkanes in near-critical water
Article Abstract:
The infinite dilution properties of two water +n-alkane mixtures by using a statistical associating fluid theory (SAFT) are presented. Recent theoretical and simulation studies suggest an unexpected shift in the solubility of n-alkanes in near critical water.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2003
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Structure and dynamics of a benzenedithiol monolayer on a Au(111) surface
Article Abstract:
The universal force filed (UFF) is used to perform molecular dynamics (MD) simulations on an extended Au(III) surface. This technology opens avenues for classical simulations in molecular electronic devices.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2003
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