Unit:
Κατεύθυνση ΦυσικοχημείαLibrary of the School of Science
Author:
Onoufriou Nikolaos-Nektarios
Supervisors info:
1.Κούτσελος Ανδρέας Αναπλ. Καθηγητής Τμήμ. Χημείας ΕΚΠΑ
2 Παπακονδύλης Αριστοτέλης Επίκ. Καθηγητής Τμήμ. Χημείας ΕΚΠΑ
3.Σάμιος Ιωάννης Ομότιμος Καθηγητής Τμήμ Χημείας (Επιβλέπων)
Original Title:
ΜΕΛΕΤΗ ΜΕΣΩ ΣΤΑΤΙΣΤΙΚΩΝ ΜΗΧΑΝΙΚΩΝ ΥΠΟΛΟΓΙΣΜΩΝ ΜΟΡΙΑΚΗΣ ΠΡΟΣΟΜΟΙΩΣΗΣ ΤΟΥ ΜΕΙΓΜΑΤΟΣ DMSO/ΥΔΑΤΟΣ, ΓΡΑΜΜΟΜΟΡΙΑΚΟΥ ΚΛΑΣΜΑΤΟΣ XDMSO ΣΤΗΝ ΠΕΡΙΟΧΗ ΕΚΑΤΕΡΩΘΕΝ ΤΟΥ ΣΗΜΕΙΟΥ ΠΗΞΕΩΣ
Translated title:
STUDY VIA STATISTICAL MECHANICAL CALCULATIONS OF MOLECULAR SIMULATION OF THE DMSO/WATER MIXTURE, AND MOLE FRACTION XDMSO IN THE AREA NEAR TO FREEZING POINT
Summary:
In the present study, MD simulations are performed to study the binary mixture of DMSO-H2O at various temperatures starting from 300K to the freezing point of the mixture. Initially, the pure components of the mixtures have been simulated. Further to this, their various mole fractions xD = 0.25, 0.33, 0.50 have been also simulated. The study is devoted to the behavior of the system in this temperature range as well as for the aforemetioned mole fractions xD. A first exploration of the system properties at very low melting point, in particular at xD=0.33 and T=200.15K from T = 291.15K of the pure liquid DMSO, has been carried out. Although the thermodynamic properties of the above mixture have been studied experimentaly in the past, nevertheless the specific property (drastic melting point reduction), in the above given mole fraction, has never been succesfully explained in detail. Thus, in the present work, a first attempt has been done to evaluate the above problem, and a first approach has been reached. By studying all the calculated radial distribution fuctions of the com-com and atom-atom sites of the molecules, as well as the diffusion coefficients of the species and finally, the specific time depended correlation functions for the velocity and orientation of the molecules, it was possible to extract information regarding the molecular mechanisms which might be responsible for such a kind of temperature dependent behavior.
Main subject category:
Science
Keywords:
DMSO-Water, Statistical Mechanics, Physicochemical properties, cryoprotection, cryoprotective substances
File:
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WORK_ONOUFRIOU.pdf
5 MB
File access is restricted only to the intranet of UoA.
