Unit:
Τομέας Ι [Θεωρητική Χημεία – Φυσικοχημεία – Ανόργανη Ανάλυση – Ενόργανη Ανάλυση – Οργανολογία – Χημική Μηχανική (Εφαρμ. Φυσικοχημεία)]Library of the School of Science
Author:
Αναγνωστοπούλου Μαρία
Supervisors info:
Β΄ ερευνήτρια Α.Βεγίρη, Αναπλ. Καθηγητής Α.Κούτσελος (Επιβλέπων), Καθηγητής Ι.Σάμιος
Original Title:
Κινητικά φαινόμενα και κατανομή ενέργειας ιόντων σε ρευστά υπό την επίδραση ηλεκτροστατικού πεδίου μέσω δυναμικής γκαουσιανών κυματοπακέτων
Summary:
In the present study the ion molecular motion in low density fluids, under the
action of electrostatic field, is studied through a semiclassical molecular
dynamic simulation of gaussian wavepackets. The analysis is based in the
development of a molecular dynamics simulation method which elaborates a
technique for the simulation of nonequilibrium states, namely the steady state
of the ion motion through neutral gas under the influence of electrostatic
field. The method is an extension of a semiclassical technique of a
many-particle dynamics simulation with Gaussian wave packets at nonequilibrium
conditions, for the reproduction of the quantum effects in low temperature
conditions. The dynamic of the gaussian wavepackets is followed through the
solution of time dependent Schrodinger equation via a variational method.
Transport properties and energy distributions are calculated for ions and
neutrals. The method can be extended also for studies in dense and moderately
dense fluids.
Keywords:
Transport properties , Nonequilibrium molecular dynamics, Qaussian wavepackets, Variational principle, Low temperature
Number of index pages:
14-18
