Ab intio molecular dynamics of liquid 1,3-dimethylimidazolium chloride
Article Abstract:
Density-functional-based Car-Parrinello molecular dynamics (CPMD) simulations are performed for the ionic liquid 1,3-dimethylimidazolium chloride, [dmim]Cl at 438 K. The local structures are described in terms of various partial radial distribution functions and anisotropic spatial distributions, which reveal a significant extent of hydrogen bonding.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
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Molecular dynamics study of polarity in room-temperature ionic liquids
Article Abstract:
The nature of solvent polarity in an IL system is studied using molecular dynamics simulation. The process of hydrogen-bonding in molecular and ionic solvents is mechanically similar, in that identity of the donor and acceptor is exactly as one would expect in conventional systems.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
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Molecular dynamics simulations of bulk native crystalline and amorphous structures of cellulose
Article Abstract:
Different organizations of the material are described and the way crystalline and amorphous celluloses differ is emphasized. Interchain interactions on both amorphous and crystalline structures are analyzed by means of the hydrogen bonding network.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2003
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