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.

Density functionals, Density functional theory

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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.

Ions

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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.

Cellulose, Structure

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