Molecular force field for ionic liquids III: Imidazolium, pyridinium, and phosphonium cations; Chloride, bromide, and dicyanamide anions
Article Abstract:
The calculations of equilibrium thermodynamic and structural properties concerning the cations alkylimidazolium, tetra-alkylphosphonium, and N-alkylpyridinium, and anions chloride, bromide, and dicyanamide is reported. The results show that the rotation of the methyl group around the NAP-C1 bond in N-methylimidazolium is almost free, whereas the C1-C2 bond in longer alkyl chains adopts an orientation perpendicular to the aromatic ring.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
User Contributions:
Comment about this article or add new information about this topic:
Nonplanar, polar, and associating solutes in ionic liquids
Article Abstract:
A structural analysis is performed on the solvation of nonpolar, polar and associating solutes in imidazolium-based ionic liquids. The analysis has confirmed that the solvation of nonpolar, polar or associating solutes in the ionic liquids can be very diverse, given the presence of the segregated domains.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
User Contributions:
Comment about this article or add new information about this topic:
Nanostructural organization in ionic liquids
Article Abstract:
The nanometer-scale structuring in room-temperature ionic liquids of family 1-alkyl-3-methylimidazolium is observed using molecular simulation. The consequences of these nonstructural features on the properties of the ionic liquids are analyzed.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
User Contributions:
Comment about this article or add new information about this topic:
- Abstracts: Molecular dynamics simulation of liquid sulfur dioxide. A microfluidic channel flow cell for electrochemical ESR
- Abstracts: The dielectric response of room-temperature ionic liquids: Effect of cation variation. How polar are ionic liquids? Determination of the static dielectric constant of an imidazolium-based ionic liquid by microwave dielectric spectroscopy
- Abstracts: Intermolecular interactions and dynamics of room temperature ionic liquids that have silyl- and siloxy-substituted imidazolium cations
- Abstracts: Motion of aromatic hydrocarbons in the microporous aluminum methylphosphonates AlMePO-alpha and AlMePO-beta. Methane partitioning and transport in hydrated carbon nanotubes
- Abstracts: Force field of the TMGL ionic liquid and the solubility of S[O.sub.2] and C[O.sub.2] in the TMGL from molecular dynamics simulation