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Thermodynamical and structural properties of imidazolium based ionic liquids from molecular simulation

Overview of attention for article published in Journal of Chemical Physics, April 2008
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Title
Thermodynamical and structural properties of imidazolium based ionic liquids from molecular simulation
Published in
Journal of Chemical Physics, April 2008
DOI 10.1063/1.2907332
Pubmed ID
Authors

Gabriele Raabe, Jürgen Köhler

Abstract

We have performed molecular dynamics simulations to determine the densities and heat of vaporization as well as structural information for the 1-alkyl-3-methyl-imidazolium based ionic liquids [amim][Cl] and [amim][BF(4)] in the temperature range from 298 to 363 K. In this simulation study, we used an united atom model of Liu et al. [Phys. Chem. Chem. Phys. 8, 1096 (2006)] for the [emim(+)] and [bmim(+)] cations, which we have extended for simulation in [hmim]-ILs and combined with parameters of Canongia Lopes et al. [J. Phys. Chem. B 108, 2038 (2004)] for the [Cl(-)] anion. Our simulation results prove that both the original united atoms approach by Liu et al. and our extension yield reasonable predictions for the ionic liquid with a considerably reduced computational expense than that required for all atoms models. Radial distribution functions and spatial distribution functions where employed to analyze the local structure of this ionic liquid, and in which way it is influenced by the type of the anion, the size of the cation, and the temperature. Our simulations give evidence for the occurrence of tail aggregations in these ionic liquids with increasing length of the side chain and also increasing temperature.

Mendeley readers

Mendeley readers

The data shown below were compiled from readership statistics for 73 Mendeley readers of this research output. Click here to see the associated Mendeley record.

Geographical breakdown

Country Count As %
United States 2 3%
Germany 2 3%
Portugal 1 1%
Japan 1 1%
Estonia 1 1%
Unknown 66 90%

Demographic breakdown

Readers by professional status Count As %
Student > Ph. D. Student 19 26%
Researcher 16 22%
Professor > Associate Professor 7 10%
Professor 6 8%
Student > Master 5 7%
Other 15 21%
Unknown 5 7%
Readers by discipline Count As %
Chemistry 38 52%
Chemical Engineering 12 16%
Physics and Astronomy 5 7%
Materials Science 5 7%
Engineering 3 4%
Other 3 4%
Unknown 7 10%
Attention Score in Context

Attention Score in Context

This research output has an Altmetric Attention Score of 3. This is our high-level measure of the quality and quantity of online attention that it has received. This Attention Score, as well as the ranking and number of research outputs shown below, was calculated when the research output was last mentioned on 10 November 2016.
All research outputs
#8,535,684
of 25,377,790 outputs
Outputs from Journal of Chemical Physics
#4,335
of 19,825 outputs
Outputs of similar age
#30,073
of 84,830 outputs
Outputs of similar age from Journal of Chemical Physics
#28
of 57 outputs
Altmetric has tracked 25,377,790 research outputs across all sources so far. This one is in the 43rd percentile – i.e., 43% of other outputs scored the same or lower than it.
So far Altmetric has tracked 19,825 research outputs from this source. They receive a mean Attention Score of 3.2. This one has gotten more attention than average, scoring higher than 60% of its peers.
Older research outputs will score higher simply because they've had more time to accumulate mentions. To account for age we can compare this Altmetric Attention Score to the 84,830 tracked outputs that were published within six weeks on either side of this one in any source. This one is in the 16th percentile – i.e., 16% of its contemporaries scored the same or lower than it.
We're also able to compare this research output to 57 others from the same source and published within six weeks on either side of this one. This one is in the 15th percentile – i.e., 15% of its contemporaries scored the same or lower than it.