Atomistic simulation of the absorption of carbon dioxide and water in the ionic liquid 1-n-hexyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([hmim][T[f.sub.2]N]
Article Abstract:
Atomistic Monte Carlo simulations are used to study the solubility of water and carbon dioxide in the ionic liquid 1-n-hexyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([hmim][T[f.sub.2]N]. Analysis of C[O.sub.2]/ionic liquid mixture shows that at high concentrations of C[O.sub.2], the alkyl chain gets extended as the cation-anion separation distance increases.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2008
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Monte Carlo simulations of gas solubility in the ionic liquid 1-n-butyl-3-methylimidazolium hexafluorophosphate
Article Abstract:
The test particle insertion method and expanded ensemble approach are used to compute the Henry's constants of water, ethane, carbon dioxide, ethane, methane, oxygen and nitrogen in [bmim][PF6]. The methods are found to indicate higher solubility than that measured in experiments for most of the gases.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
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Anion effects on gas solubility in ionic liquids
Article Abstract:
A report on the solubilities of a variety of gases in several different ionic liquids is presented. It is concluded that the nature of the anion has the most significant influence on the gas solubilities.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
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