Aggregation of thionine within AIMCM-48

Article Abstract:

A study was conducted to examine the structural and optical properties of solution phase monomeric thionine and thionine monomer, and aggregate encapsulated within mesoporous AIMCM-48. The result shows that H-aggregates do not form within the one-dimensional channels of aluminum-containing MCM-41 with pore size of circa 24 Angstrom.

Vinyl Chloride Monomer, Porous materials, Monomers, Properties

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Understanding diffusion in confined systems: Methane in a ZK4 molecular sieve. A molecular dynamics simulation study

Article Abstract:

The benefits of methane in ZK4 system that allows studying diffusion in time scale accessible to molecular dynamics (MD) simulations are exploited. Some of the ways of developing improved lattice approaches that are useful for studying diffusion in much larger systems and for a longer observation time are discussed.

Methane, Electric properties, Molecular dynamics, Diffusion, Diffusion (Physics)

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Density functional theory applied to structure and vibrational band analysis of an aggregated thiacarbocyanine

Article Abstract:

A study was conducted, using structural theory and spectroscopic methods, to investigate the structure of aggregated 3,3'-diethyl-5,5'-dichloro-9-benzothiacarbocyanine. The result shows two favourable ground-state molecular structures for the 3,3'-diethyl-5,5'-dichloro-9-benzothiacarbocyanine cation.

Analysis, Molecular structure, Spectrum analysis, Spectroscopy, Density functionals, Density functional theory, Chemical properties

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