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| Identifier |
000385241 |
| Title |
Molecular simulation of ionic liquids for environment-friendly technological applications |
| Alternative Title |
Μοριακή προσομοίωση ιοντικών υγρών για τεχνολογικές εφαρμογές φιλικές προς το περιβάλλον |
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Author
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Ανδρουλάκη ελένη
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Thesis advisor
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Βλασόπουλος, Δημήτριος
Οικονόμου, Ιωάννης
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Reviewer
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Φυτάς, Γεώργιος
Θεοδώρου, Θεώδωρος
Ρωμανός, Γεώργιος
Χαρμανδάρης, Ευάγγελος
Ρεμεδιάκης, Ιωάννης
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| Abstract |
In the present Τhesis, a molecular simulation methodology has been applied
for the study of imidazolium-based bis-trifluoromethylosulphonyl ([Cnmim+][Tf2N-])
and tricyanomethanide ([Cnmim+][TCM-]) ionic liquids (ILs). The main goal of the
Τhesis was the investigation of the properties of pure ILs and the study of their
permeability and selectivity properties to gases that are present in the gas stream of a
coal-fired power plant and, most importantly, their capability to capture CO2 which is
the most important greenhouse gas. Optimized classical atomistic force fields have
been employed and very long molecular dynamics (MD) simulations were performed
in a wide temperature range and at atmospheric pressure in order to predict the
thermodynamic, structural and transport properties of the pure ILs and to analyze their
complex microscopic behavior. Imidazolium-based [TCM-] ILs, in particular, were
studied for the first time using a classical atomistic force-field that was optimized in
order to accurately predict density and diffusion coefficients. Gas diffusivity was
studied by performing additional very long MD simulations while gas solubility was
calculated using the Widom test particle insertion method. The predicted absorption
selectivities for the two imidazolium-based ([Tf2N-] and [TCM-]) families confirm
that the [TCM-] ILs are very promising candidates for use in gas separation
technologies and, in particular, for the capture of CO2 from a gas stream of coal-fired
power plants. The influence of the anion, the cationic alkyl chain length and the
temperature on the above properties was studied in depth and a wealth of microscopic
information was extracted on the underlying molecular mechanisms that control the
macroscopic behavior of these materials. In all cases, the agreement between
available experimental data and the results from molecular simulation is very good.
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| Language |
English |
| Issue date |
2014-07-25 |
| Collection
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School/Department--School of Sciences and Engineering--Department of Materials Science and Technology--Doctoral theses
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Type of Work--Doctoral theses
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| Views |
364 |
Molecular simulation of ionic liquids for environment-friendly technological applications
