Molecular simulation study of some thermophysical and transport properties of triazolium-based ionic liquids
Article Abstract:
Several triazolium-based ionic liquids (ILs), 1,2,4-triazolium, 1,2,3-triazolium, 4-amino-1,2,4-triazolium and 1-methyl-4-amino-1,2,4-triazolium were investigated by molecular dynamics study. It was found that the triazolium based liquids have much smaller molar volumes, higher cohesive energy densities and larger specific heat capacities as compared to imidazolium based ILs and they also tend to be less compressible and faster rotational dynamics.
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:
Effect of temperature and water content on the shear viscosity of the ionic liquid 1-ethyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide As studied by atomistic simulations
Article Abstract:
Atomistic simulations are used to investigate the dependence of the viscosity of 1-ethyl-3-methylimidazolium bis(trisfluoromethanesulfonyl)imide on temperature and water content. The results have shown that nonpolar species dissolved in ionic liquid at the same concentration will lower the viscosity more than water.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
User Contributions:
Comment about this article or add new information about this topic:
Molecular simulation of poly-alpha-olephin synthetic lubricants: impact of molecular architecture on performance properties
Article Abstract:
Equilibrium and nonequilibrium molecular dynamics can be used to gain an insight into the way in which the architecture of model poly-alpha-olefin molecules affects performance properties. Three different 1-hexene trimer isomers were analyzed.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 1999
User Contributions:
Comment about this article or add new information about this topic:
- Abstracts: Relationship between mechanical and dynamical properties of glass forming liquids
- Abstracts: Full configuration interaction computer simulation study of the thermodynamic and kinetic stability of hydrated dielectrons
- Abstracts: Molecular modeling of crystalline oligothiophenes: Testing and development of improved force fields. Modeling of molecular packing and conformation in oligofluorenes
- Abstracts: Element-specific probe of the magnetic and electronic properties of Dy incar-fullerenes. Vibrational infrared spectra of the two major isomers of [84]fullerene: C84{D2(IV)} and C84{D2d(II)}
- Abstracts: Potentiometric determination of transport numbers of ternary electrolyte systems in charged membranes. Formation of stable Ag-nanoparticle aggregates induced by dithiol cross-linking