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.

Analysis, Liquids

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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.

Block copolymers, Dendrimers

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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.

Science & research, Research, Electric properties, Platinum compounds, Hydrogenation

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