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ΘΕΜΑ: Παρουσίαση PhD Androulaki
Elenis ΑΠΟΣΤΟΛΕΑΣ: Charalampos
Stratigis [mailto:stratigis@xxxxxxxxxxxxxxxx] Πρόσκληση σε
Δημόσια Παρουσίαση της Διδακτορικής Διατριβής της κα. Ανδρουλάκη
Ελένης (Σύμφωνα με το άρθρο 12 του Ν.
2083/92) Την Παρασκευή 21 Μαρτίου 2014 και
ώρα 13:30 στην αίθουσα Τηλεδιάσκεψης Ε130 πτέρυγα Τμήματος Επιστήμης και
Τεχνολογίας Υλικών στο κτίριο του Μαθηματικού θα γίνει η δημόσια παρουσίαση και υποστήριξη της
Διδακτορικής Διατριβής της υποψηφίας διδάκτορος του Τμήματος Επιστήμης και
Τεχνολογίας Υλικών κα. Ανδρουλάκη Ελένης με
θέμα: «Μοριακή Προσομοίωση Ιοντικών Υγρών για Τεχνολογικές
Εφαρμογές Φιλικές Προς το Περιβάλλον» «Molecular
Simulation of Ionic Liquids for Environment-Friendly Technological Application» ABSTRACT In the present thesis, 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
thesis was the investigation of the properties of pure ILs and the study of
their permeability 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 the complex microscopic behavior of
the systems under study. 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 selectivity for the two imidazolium-based
[Tf2N-] and [TCM-] families confirms that [TCM-] ILs are very promising
candidates for use in gas separation technologies. In all cases, the agreement
between available experimental data and molecular simulation is very good. 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. -- Charalampos StratigisSecretariatDept. of Materials Science and TechnologyUniversity of CreteP.O. Box 2208,GR-710 03 HERAKLION, GREECETel. +30 2810 394272Fax. +30 2810 394273 |
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