Thesis etd-10192003-214820 |
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Thesis type
Tesi di laurea vecchio ordinamento
Author
Bizzarri, Marco
email address
marco78zz@virgilio.it
URN
etd-10192003-214820
Thesis title
Simulazione di trasformazioni di fase e dinamica del 4-pentil-4'-cianobifenile (5CB)con potenziale derivato da calcolo
ab-initio
Department
SCIENZE MATEMATICHE, FISICHE E NATURALI
Course of study
CHIMICA
Supervisors
relatore Tani, Alessandro
Keywords
- Nessuna parola chiave trovata
Graduation session start date
19/11/2003
Availability
Withheld
Release date
19/11/2043
Summary
In this work, an intermolecular potential for the interaction between 5CB pairs has been reconstructed from a database of interaction energies of the molecular fragments, calculated
from ab-initio methods at MP2 level. This function has been employed in a series of molecular dynamics simulations at various temperatures. The simulation results show the experimental cristalline structure stays kinetically stable throughout the temperature range of experimental cristalline phase. We also found a nematic phase at higher temperature and an isotropic liquid phase at still higher temperature. The various phase have been characterized from a structural
( radial distribution functions and conformational
distribution function of the chain )and dynamic ( diffusion coefficient ) point of view. In the case of nematic phase we have calculated total
and local orientational order parameters to compare to the data obtained from NMR
spectroscopy while translational diffusion has been studied for both longitudinal ( i.e. along the director ) and both transverse motions.
from ab-initio methods at MP2 level. This function has been employed in a series of molecular dynamics simulations at various temperatures. The simulation results show the experimental cristalline structure stays kinetically stable throughout the temperature range of experimental cristalline phase. We also found a nematic phase at higher temperature and an isotropic liquid phase at still higher temperature. The various phase have been characterized from a structural
( radial distribution functions and conformational
distribution function of the chain )and dynamic ( diffusion coefficient ) point of view. In the case of nematic phase we have calculated total
and local orientational order parameters to compare to the data obtained from NMR
spectroscopy while translational diffusion has been studied for both longitudinal ( i.e. along the director ) and both transverse motions.
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