The effect of C2 substitution on melting point and liquid phase dynamics of imidazolium based-ionic liquids: insights from molecular dynamics simulations.
Summary of "The effect of C2 substitution on melting point and liquid phase dynamics of imidazolium based-ionic liquids: insights from molecular dynamics simulations."
Using molecular dynamics simulations, the melting points and liquid phase dynamic properties were studied for four alkyl-imidazolium-based ionic liquids, 1-n-butyl-3-methylimidazolium hexafluorophosphate ([BMIM][PF6]), 1-n-butyl-2,3-dimethylimidazolium hexafluorophosphate ([BMMIM][PF6]), 1-ethyl-3-methylimidazolium hexafluorophosphate ([EMIM][PF6]), and 1-ethyl-2,3-dimethylimidazolium hexafluorophosphate ([EMMIM][PF6]), respectively. Experimentally it has been observed that the substitution of a methyl group for a hydrogen at the C2 position of the cation ring leads to an increase in both the melting point and liquid phase viscosity, contrary to arguments that had been made regarding associations between the ions. The melting points of the four ionic liquids were accurately predicted using simulations, as were the trends in viscosity. The simulation results show that the origin of the effect is mainly entropic, although enthalpy also plays an important role.
Department of Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, Indiana, 46556, USA. email@example.com.
This article was published in the following journal.
Name: Physical chemistry chemical physics : PCCP
Medical and Biotech [MESH] Definitions
Fractionation of a vaporized sample as a consequence of partition between a mobile gaseous phase and a stationary phase held in a column. Two types are gas-solid chromatography, where the fixed phase is a solid, and gas-liquid, in which the stationary phase is a nonvolatile liquid supported on an inert solid matrix.
The period of the CELL CYCLE following DNA synthesis (S PHASE) and preceding M PHASE (cell division phase). The CHROMOSOMES are tetraploid in this point.
Chromatographic techniques in which the mobile phase is a liquid.
Colloids with a solid continuous phase and liquid as the dispersed phase; gels may be unstable when, due to temperature or other cause, the solid phase liquefies; the resulting colloid is called a sol.
Solid Phase Extraction
An extraction method that separates analytes using a solid phase and a liquid phase. It is used for preparative sample cleanup before analysis by CHROMATOGRAPHY and other analytical methods.
Using the replica-exchange molecular dynamics method (REMD), we have investigated the size dependence of the melting behavior of iron nanoparticles. Comparing to conventional molecular dynamics (MD),...
The melting point of ice I(h), as well as the temperature of maximum density (TMD) in the liquid phase, has been computed using the path integral Monte Carlo method. Two new models are introduced, TIP...
In situ characterization of phase transitions and direct microscopic observations of a low-melting ionic liquid, 1-butyl-3-methyl imidazolium tetrafluoroborate ([BMIM][BF(4)]), has been performed in d...
Considering size effect on the equations obtained from statistical mechanical theories for the entropy of crystal and liquid phases, a new model has been developed for the melting entropy of nanocryst...
We investigate the melting and formation of ice in partially filled hydrophilic and hydrophobic nanopores of 3 nm diameter using molecular dynamics simulations with the mW water model. Above the melti...
Main intention of this study is to find out whether there is a difference between the attitudes towards opioid- substitution of opioid dependent patients under substitution with methadone,...
This was a prospective, randomised, open comparative monocentric phase IIIb study to evaluate the convenience, safety and efficacy of follitropin alfa (Gonal-f) liquid pen compared with fo...
Curcumin is a commonly-used spice and food coloring. Evidence suggests that curcumin can suppress tumor initiation, promotion and metastasis in a variety of tumor cell lines. The current a...
Abstract Background Pro-inflammatory cytokines play a pivotal role in osteoarthritis, as well as in bone tunnel widening after ACL reconstructive surgery. A new treatment option is...
To provide specific data on immunogenicity of GSK Biologicals' HRV liquid vaccine, when co-administered with the routine Expanded Program of Immunization (EPI) in Vietnam. The study will a...