Solid-state amorphization observed in the equilibrium-immiscible Cu-Re system by molecular dynamics simulations
Article Abstract:
Molecular dynamics (MD) is undertaken to investigate the interfacial stability and the solid-state reaction of the Cu-Re multilayered films at an atomic scale. The simulations reveal that the interfacial free energy stored in the Cu/Re interfaces plays an important role in facilitating the spontaneous solid-state amorphization and that the amorphous interlayer grows in a layer-by layer mode featuring an asymmetric behavior.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
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Molecular dynamic simulations of eicosanoic acid and 18-methyleicosanoic acid Langmuir monolayers
Article Abstract:
The comparison of the properties of Langmuir monolayers of 18-methyleicosanoic acid (18-MEA) and the parent material, eicosanoic acid (EA) is done by using molecular dynamics simulations. Findings reveal that the presence of the methyl group at the 18-position in 18-MEA makes unique intermolecular structural correlations compared to EA.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
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A different diffusion mechanism for drug molecules in amorphous polymers
Article Abstract:
Molecular dynamics simulations are used to investigate the diffusion behavior of a model drug in different ratios of poly(lactic acid-co-ethylene glycol) (PLA-PEG). The comparison of the diffusion behavior of small gas molecules in polymer matrix has led to the development of a different mechanism for the drug molecules.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
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