Molecular dynamics study to identify the reactive sites of a liquid squalane surface
Article Abstract:
Large-scale molecular dynamics simulations of liquid squalane [C.sub.30][H.sub.62] were performed using an established force field for identifying potentially reactive sites on the surface. An identifiable preference for methyl groups was found at lower temperatures and the width of interface was also found to increase with increasing temperature.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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Molecular simulation of Guanidinium-based ionic liquids
Article Abstract:
The study of molecular structures, dynamics for guanidinium-based ionic liquids (ILs) based on the AMBER force field is presented. The microscopic structures of ILs are predetermined by the radial distribution functions and spatial distribution functions.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
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