Unit:
Κατεύθυνση ΦυσικοχημείαLibrary of the School of Science
Author:
Καινουργιάκης Εμμανουήλ
Supervisors info:
Σάμιος Ιωάννης Καθηγητής
Original Title:
Μελέτη των ιδιοτήτων συστημάτων n-αλκανίων μικρού μοριακού βάρους ευρισκομένων σε άπειρη αραίωση σε διαφόρους διαλύτες και σε συνθήκες πλησίον του κρισίμου σημείου
Translated title:
Investigation of the properties of low molecular weight n-alkanes in infinite dilution in various solvents and at conditions close to the critical poin
Summary:
In this work, MD simulations are employed for binary supercritical systems of
light n-alkanes (from CH4 to n-C3H10) at infinite dilution in associating
(CH3OH) and non-associating (CO2, CH3CN) solvents, in order to understand
further their attributes, an information which, based in the international
literature, is scarce both experimentally as well as theoretically. The great
interest exhibited for this state of matter is also explained by the need of
investigation of the physicochemical problem considering the change of behavior
observed from a system that shifts from the liquid to the supercritical phase.
The supercritical state of the aforementioned solvents had been excessively
modelled in their pure state [1,2] both theoretically and experimentally. The
systems have been studied with respect to a number of microscopic aspects and
mechanisms that affect the solubility and diffusivity of the alkane molecules,
namely: structural behaviour of the solute (internal degrees of freedom,
coordination numbers), structure of the system in terms of local density
augmentation, diffusive behaviour with an emphasis on the translocation of the
dissolved molecules (self-diffusion coefficient, diffusive jumps) and the
associating/non-associating character of the solvent.
Finally, the solubility of methane was also investigated by using the
well-known Widom insertion method in each of the solvents and preliminary
results were obtained on that matter, based on the basic molecular properties
of the solvents.
Keywords:
Theoretical-Physical Chemistry, Supercritical Fluids, Statistical Mechanics, Molecular Simulations
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