Molecular dynamics simulation of room-temperature ionic liquid mixture of [bmim][BF4] and acetonitrile by a refined force field

1-Butyl-3-methylimidazolium tetrafluoroborate ([bmim][BF4]) is one of the promising room-temperature ionic liquids. To test the refined force field for [bmim][BF4] proposed in our previously work (J. Phys. Chem. B, 2004, 108, 12978-12989), thermodynamic properties of mixtures of [bmim][BF4](1)+ acet...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2005-07, Vol.7 (14), p.2771-2779
Main Authors: Wu, Xiaoping, Liu, Zhiping, Huang, Shiping, Wang, Wenchuan
Format: Article
Language:English
Subjects:
Acetonitriles - chemistry
Borates - chemistry
Chemistry
Computer Simulation
Diffusion
Exact sciences and technology
General and physical chemistry
Imidazoles - chemistry
Ions
Molecular Structure
Solutions - chemistry
Temperature
Thermodynamics
Viscosity
Volatilization
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Summary:1-Butyl-3-methylimidazolium tetrafluoroborate ([bmim][BF4]) is one of the promising room-temperature ionic liquids. To test the refined force field for [bmim][BF4] proposed in our previously work (J. Phys. Chem. B, 2004, 108, 12978-12989), thermodynamic properties of mixtures of [bmim][BF4](1)+ acetonitrile (2) are presented by using molecular dynamics over the whole concentration range. The calculated densities are in good agreement with the experimental data with deviations less than 2%, indicating the force field is applicable to the mixtures. In addition, the diffusion constants, viscosities, heats of vaporization, cohesive energy densities and excess properties of the mixtures are reported. The microscopic structures are discussed in detail, corresponding to the thermodynamic properties.
ISSN:1463-9076
1463-9084
DOI:10.1039/b504681p