Microstructures and self-assembly of inhomogeneous rigid rodlike chains between two neutral surfaces: A hybrid density functional approach
Article Abstract:
A hybrid density functional approach is used to investigate the microstructure and self-assembly of inhomogeneous rodlike chain fluids confined between two neutral surfaces. For athermal system, the study revealed that the rodlike chain fluids present the smaller partitioning coefficient compared to the flexible chain systems, suggesting that the rodlike molecule, the more difficult to enter the slit.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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A hybrid approach for microscopic properties and self-assembly of dendrimers between two hard walls
Article Abstract:
A hybrid approach is used for investigating the microstructure of hard dendrimers and self-assembly of diblock dendrimers confined between two hard walls. The analysis has shown that the more complex the molecular architecture and the higher the molecular stiffness, the smaller is the partitioning coefficient.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
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Theoretical study of C[Cl.sub.4] adsorption and hydrogenation on a Pt(111) surface
Article Abstract:
The density functional theory (DFT) is used to investigate the absorption and hydrogenation of carbon tetrachloride (C[Cl.sub.4]) on a Pt(111) surface. It is found that the activation energy of the hydrogenation pathway is 5.06 kcal/mol for the hydrogenation of C[Cl.sub.4] on the [Pt.sub.15] cluster.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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